Results from an EMSL Arrows Calculation
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##################### start nwoutput #######################
nwout file for Id=54670
bylaska@archive.emsl.pnl.gov:chemdb2/9/5/tifany-105684.out00-411287-2020-6-30-1:40:17
argument 1 = /people/bylaska/Work/SNWC/tifany-105684-perm/tifany-105684.nw
============================== echo of input deck ==============================
permanent_dir /people/bylaska/Work/SNWC/tifany-105684-perm
scratch_dir /people/bylaska/Work/SNWC/tifany-105684-perm
######################### START NWCHEM INPUT DECK - NWJOB 294924 ########################
#
# queue_nwchem_JobId: 5efaaec449db980223778d19
# queue_nwchem_restart_count: 0
#
#nwchem_input tifany-105684.nw
#nwchem_output tifany-105684.out00
#nwchem_done tifany-105684.done
#
#mformula_off
#
#transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube
#
#permdir tifany-105684-perm
#deletescratch yes
#queuesave no
#
#machine econstance
#cputime 23:00:00
#ncpus 48
#queue regular
#account mq_bylaska
#
######################### START NWCHEM INPUT DECK - NWJOB 105684 ########################
#
# NWChemJobId: 5efa859549db989a6481710f
#
# NWChem Input Generation (tnt_submit5) - The current time is Mon Jun 29 17:21:34 2020
# - adding tag osmiles:[Ca+][O]:osmiles to input deck.
#
# - pubchem_synonyms = ['']
#
# - queue_number = 105684
# - mformula = Ca1O1
# - name = [Ca+][O]
# - smiles = [Ca+][O]
# - csmiles = [O][Ca+]
# - InChI = InChI=1S/Ca.O/q+1;
# - InChIKey = BOVMRFIORSUIBY-UHFFFAOYSA-N
# - pubchem_cid = 0
# - pubchem_smiles =
# - pubchem_iupac =
# - pubchem_synonym0 =
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = m06-2x
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = m06-2x
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = 1
# - mult = 2
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - =
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
#
#
#
#
# O. ________________________ Ca
#
#
#
#
#
title "swnc: ovcb theory=dft xc=m06-2x formula=Ca1O1 charge=1 mult=2"
#
#vtag= osmiles:[Ca+][O]:osmiles
echo
start dft-m06-2x-105684
memory 1900 mb
charge 1
geometry units angstroms print xyz noautosym
Ca 0.98545 0.03989 -0.09157
O 3.26840 0.03989 -0.09157
end
basis "ao basis" cartesian print
Ca library "6-311++G(2d,2p)"
O library "6-311++G(2d,2p)"
end
dft
direct
noio
grid nodisk
mult 2
xc m06-2x
iterations 5001
end
driver; default; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.223000 1.576000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Alpha_Orbital
vectors dft-m06-2x-105684.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
14
gaussian
output homo-alpha.cube
end
task dplot
dplot
TITLE LUMO_Alpha_Orbital
vectors dft-m06-2x-105684.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
15
gaussian
output lumo-alpha.cube
end
task dplot
dplot
TITLE HOMO_Beta_Orbital
vectors dft-m06-2x-105684.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
13
gaussian
output homo-beta.cube
end
task dplot
dplot
TITLE LUMO_Beta_Orbital
vectors dft-m06-2x-105684.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
14
gaussian
output lumo-beta.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 105684 ########################
# queue_name: nwchem :queue_name
# label:tifany-105684.nw curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/ForTifany/tifany-105684 :label
#
#submit_machine:we34304:submit_machine submit_dir:/Users/bylaska/Projects/Tratnyek/ForTifany/tifany-105684:submit_dir
######################### END NWCHEM INPUT DECK - NWJOB 294924 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.0.0
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2020
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = node369.local
program = /scratch/nwchem
date = Mon Jun 29 20:19:08 2020
compiled = Mon_Jun_22_12:12:06_2020
source = /people/bylaska/nwchem-releases/nwchem
nwchem branch = 7.0.0
nwchem revision = nwchem_on_git-1792-gb3f97f67f
ga revision = 5.7.1
use scalapack = F
input = /people/bylaska/Work/SNWC/tifany-105684-perm/tifany-105684.nw
prefix = dft-m06-2x-105684.
data base = /people/bylaska/Work/SNWC/tifany-105684-perm/dft-m06-2x-105684.db
status = startup
nproc = 48
time left = -1s
Memory information
------------------
heap = 62259200 doubles = 475.0 Mbytes
stack = 62259197 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036797 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /people/bylaska/Work/SNWC/tifany-105684-perm
0 scratch = /people/bylaska/Work/SNWC/tifany-105684-perm
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=m06-2x formula=Ca1O1 charge=1 mult=2
-------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Ca 20.0000 -0.65227143 0.00000000 0.00000000
2 O 8.0000 1.63067857 0.00000000 0.00000000
Atomic Mass
-----------
Ca 39.962590
O 15.994910
Effective nuclear repulsion energy (a.u.) 37.0872598348
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 2.28295
XYZ format geometry
-------------------
2
geometry
Ca -0.65227143 0.00000000 0.00000000
O 1.63067857 0.00000000 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 O | 1 Ca | 4.31415 | 2.28295
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
library name resolved from: .nwchemrc
library file name is: <
/people/bylaska/nwchem-releases/nwchem/src/basis/libraries.bse/>
Basis "ao basis" -> "" (cartesian)
-----
Ca (Calcium)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 2.02699000E+05 0.000223
1 S 3.03825000E+04 0.001729
1 S 6.91508000E+03 0.009002
1 S 1.95902000E+03 0.036670
1 S 6.40936000E+02 0.119410
1 S 2.33977000E+02 0.291825
2 S 9.22892000E+01 0.404415
2 S 3.72545000E+01 0.296313
3 S 9.13198000E+00 1.000000
4 S 3.81779000E+00 1.000000
5 S 1.04935000E+00 1.000000
6 S 4.28660000E-01 1.000000
7 S 6.28226000E-02 1.000000
8 S 2.60162000E-02 1.000000
9 P 1.01976000E+03 0.002060
9 P 2.41596000E+02 0.016650
9 P 7.76370000E+01 0.077765
10 P 2.91154000E+01 0.241806
10 P 1.17626000E+01 0.432578
10 P 4.92289000E+00 0.367325
11 S 7.10000000E-03 1.000000
12 P 7.10000000E-03 1.000000
13 P 1.90645000E+00 1.000000
14 P 7.36900000E-01 1.000000
15 P 2.76420000E-01 1.000000
16 P 6.02700000E-02 1.000000
17 P 1.79100000E-02 1.000000
18 D 1.50800000E+01 0.036895
18 D 3.92600000E+00 0.177820
18 D 1.23300000E+00 0.425513
19 D 5.20000000E-01 1.000000
20 D 1.30000000E-01 1.000000
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
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ca 6-311++G(2d,2p) 20 51 9s8p3d
O 6-311++G(2d,2p) 11 29 5s4p2d
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=m06-2x formula=Ca1O1 charge=1 mult=2
no constraints, skipping 0.000000000000000E+000
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
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 Ca 20.0000 -0.65227143 0.00000000 0.00000000
2 O 8.0000 1.63067857 0.00000000 0.00000000
Atomic Mass
-----------
Ca 39.962590
O 15.994910
Effective nuclear repulsion energy (a.u.) 37.0872598348
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Ca1O1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ca 6-311++G(2d,2p) 20 51 9s8p3d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 27
Alpha electrons : 14
Beta electrons : 13
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 80
number of shells: 31
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ca 1.80 112 19.0 590
O 0.60 49 12.0 434
Grid pruning is: on
Number of quadrature shells: 161
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: -751.51823606
Renormalizing density from 28.00 to 27
Non-variational initial energy
------------------------------
Total energy = -733.877626
1-e energy = -1064.053069
2-e energy = 293.088183
HOMO = -0.798309
LUMO = -0.421014
Time after variat. SCF: 3.4
Time prior to 1st pass: 3.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255792
Stack Space remaining (MW): 62.26 62258404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -752.2647694950 -7.89D+02 1.27D-02 1.61D+00 4.3
1.28D-02 1.58D+00
d= 0,ls=0.0,diis 2 -751.5877670218 6.77D-01 1.18D-02 2.09D+00 5.1
1.17D-02 1.42D+00
d= 0,ls=0.0,diis 3 -752.3401818767 -7.52D-01 3.16D-03 4.48D-01 5.8
3.46D-03 3.67D-01
d= 0,ls=0.0,diis 4 -752.4935113763 -1.53D-01 1.24D-03 1.04D-02 6.5
1.67D-03 1.01D-02
d= 0,ls=0.0,diis 5 -752.5002230751 -6.71D-03 2.34D-04 3.82D-04 7.2
3.03D-04 2.86D-04
Resetting Diis
d= 0,ls=0.0,diis 6 -752.5000371190 1.86D-04 1.48D-04 8.54D-05 8.0
1.84D-04 4.85D-05
d= 0,ls=0.0,diis 7 -752.5001208367 -8.37D-05 7.73D-05 6.25D-06 8.8
8.21D-05 4.72D-06
d= 0,ls=0.0,diis 8 -752.5001341311 -1.33D-05 1.33D-05 2.28D-06 9.5
2.63D-05 5.89D-06
d= 0,ls=0.0,diis 9 -752.5001370538 -2.92D-06 3.16D-05 1.52D-06 10.2
2.83D-05 4.36D-07
d= 0,ls=0.0,diis 10 -752.5001389033 -1.85D-06 1.41D-05 1.56D-07 10.9
1.45D-05 1.66D-07
d= 0,ls=0.0,diis 11 -752.5001392521 -3.49D-07 6.13D-06 6.91D-08 11.6
4.62D-06 1.06D-08
Total DFT energy = -752.500139252140
One electron energy = -1099.173377847526
Coulomb energy = 354.038921446120
Exchange-Corr. energy = -44.452942685576
Nuclear repulsion energy = 37.087259834842
Numeric. integr. density = 27.000002549908
Total iterative time = 8.2s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.470026D+02
MO Center= -6.5D-01, 9.3D-19, 1.5D-17, r^2= 2.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.684973 1 Ca s 1 0.384340 1 Ca s
3 0.033405 1 Ca s 6 0.026872 1 Ca s
Vector 2 Occ=1.000000D+00 E=-1.977035D+01
MO Center= 1.6D+00, 2.5D-17, -8.1D-18, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.553883 2 O s 53 0.464380 2 O s
Vector 3 Occ=1.000000D+00 E=-1.611221D+01
MO Center= -6.5D-01, -8.1D-16, -7.2D-17, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.569962 1 Ca s 3 0.526392 1 Ca s
2 -0.341118 1 Ca s 1 -0.121094 1 Ca s
6 -0.098600 1 Ca s 5 0.090066 1 Ca s
Vector 4 Occ=1.000000D+00 E=-1.322659D+01
MO Center= -6.5D-01, 1.8D-15, -2.9D-16, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.905059 1 Ca py 14 -0.150521 1 Ca pz
10 0.095016 1 Ca py 20 0.076166 1 Ca py
Vector 5 Occ=1.000000D+00 E=-1.322609D+01
MO Center= -6.5D-01, -2.6D-16, -1.9D-15, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.905075 1 Ca pz 13 0.150524 1 Ca py
11 0.095018 1 Ca pz 21 0.076129 1 Ca pz
Vector 6 Occ=1.000000D+00 E=-1.322551D+01
MO Center= -6.5D-01, -7.6D-16, 2.2D-15, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.917554 1 Ca px 9 0.096334 1 Ca px
19 0.077151 1 Ca px
Vector 7 Occ=1.000000D+00 E=-2.210597D+00
MO Center= -6.7D-01, -4.0D-16, -1.2D-15, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.596423 1 Ca s 6 0.595872 1 Ca s
4 -0.469376 1 Ca s 3 -0.267505 1 Ca s
2 0.127693 1 Ca s 1 0.042543 1 Ca s
43 0.025791 1 Ca dyy 45 0.025020 1 Ca dzz
Vector 8 Occ=1.000000D+00 E=-1.448067D+00
MO Center= -6.6D-01, -5.5D-16, 3.6D-16, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.593606 1 Ca py 13 -0.330059 1 Ca py
20 0.278734 1 Ca py 26 0.274663 1 Ca py
24 -0.098735 1 Ca pz 14 0.054899 1 Ca pz
21 -0.046362 1 Ca pz 27 -0.045685 1 Ca pz
10 -0.031714 1 Ca py
Vector 9 Occ=1.000000D+00 E=-1.446001D+00
MO Center= -6.6D-01, 7.6D-17, 4.6D-15, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.593553 1 Ca pz 14 -0.330147 1 Ca pz
21 0.278986 1 Ca pz 27 0.274414 1 Ca pz
23 0.098726 1 Ca py 13 -0.054914 1 Ca py
20 0.046404 1 Ca py 26 0.045644 1 Ca py
11 -0.031722 1 Ca pz
Vector 10 Occ=1.000000D+00 E=-1.438726D+00
MO Center= -6.3D-01, 6.7D-16, -2.3D-15, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.594597 1 Ca px 12 -0.332656 1 Ca px
19 0.282832 1 Ca px 25 0.275170 1 Ca px
57 0.051994 2 O s 9 -0.031954 1 Ca px
6 0.026612 1 Ca s
Vector 11 Occ=1.000000D+00 E=-1.149378D+00
MO Center= 1.5D+00, 1.6D-15, 5.6D-16, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.575338 2 O s 61 0.468646 2 O s
53 -0.195860 2 O s 52 -0.126317 2 O s
22 -0.089509 1 Ca px 7 0.070045 1 Ca s
6 -0.064811 1 Ca s 12 0.045617 1 Ca px
62 -0.045080 2 O px 19 -0.039681 1 Ca px
Vector 12 Occ=1.000000D+00 E=-5.707902D-01
MO Center= 1.6D+00, -1.1D-15, 4.0D-17, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.436459 2 O py 63 0.410098 2 O py
55 0.301978 2 O py 47 0.110256 1 Ca dxy
60 -0.072651 2 O pz 64 -0.068261 2 O pz
41 0.056526 1 Ca dxy 35 0.050923 1 Ca dxy
56 -0.050266 2 O pz 29 0.042841 1 Ca py
Vector 13 Occ=1.000000D+00 E=-5.282020D-01
MO Center= 1.5D+00, -9.7D-16, -1.7D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.417232 2 O px 58 0.409113 2 O px
7 -0.366128 1 Ca s 54 0.285454 2 O px
6 0.198323 1 Ca s 65 0.182086 2 O s
28 -0.131037 1 Ca px 57 0.118155 2 O s
22 0.093946 1 Ca px 40 -0.094234 1 Ca dxx
Vector 14 Occ=1.000000D+00 E=-5.103958D-01
MO Center= 1.5D+00, 1.8D-16, -1.4D-15, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.420706 2 O pz 64 0.405573 2 O pz
56 0.291133 2 O pz 48 0.150272 1 Ca dxz
42 0.078712 1 Ca dxz 36 0.072794 1 Ca dxz
59 0.070029 2 O py 63 0.067511 2 O py
68 0.063031 2 O pz 30 0.058040 1 Ca pz
Vector 15 Occ=0.000000D+00 E=-2.731987D-01
MO Center= -1.4D+00, 2.6D-14, -2.2D-14, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.583560 1 Ca s 28 -0.371386 1 Ca px
8 0.312742 1 Ca s 6 -0.283884 1 Ca s
5 -0.197120 1 Ca s 4 0.128614 1 Ca s
51 0.124345 1 Ca dzz 49 0.109300 1 Ca dyy
22 0.093999 1 Ca px 3 0.066064 1 Ca s
Vector 16 Occ=0.000000D+00 E=-2.026203D-01
MO Center= -1.2D+00, -1.1D-14, 4.4D-14, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.766875 1 Ca dxy 29 -0.647811 1 Ca py
35 0.398801 1 Ca dxy 41 0.374150 1 Ca dxy
23 0.143687 1 Ca py 32 -0.139483 1 Ca py
48 -0.123974 1 Ca dxz 30 0.104445 1 Ca pz
67 0.076204 2 O py 63 -0.071158 2 O py
Vector 17 Occ=0.000000D+00 E=-2.021066D-01
MO Center= -1.2D+00, 1.1D-13, 1.2D-13, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.742715 1 Ca dxz 30 -0.675007 1 Ca pz
36 0.384454 1 Ca dxz 42 0.358607 1 Ca dxz
24 0.148772 1 Ca pz 33 -0.133538 1 Ca pz
47 0.119763 1 Ca dxy 29 -0.109141 1 Ca py
68 0.076551 2 O pz 64 -0.072735 2 O pz
Vector 18 Occ=0.000000D+00 E=-1.966995D-01
MO Center= -6.5D-01, -9.1D-14, -1.5D-14, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.995336 1 Ca dyz 38 0.564177 1 Ca dyz
44 0.550941 1 Ca dyz 51 -0.182423 1 Ca dzz
49 0.180874 1 Ca dyy 39 -0.103346 1 Ca dzz
37 0.102581 1 Ca dyy 45 -0.100841 1 Ca dzz
43 0.100261 1 Ca dyy
Vector 19 Occ=0.000000D+00 E=-1.965238D-01
MO Center= -6.7D-01, -6.1D-14, -9.8D-14, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.527848 1 Ca dzz 49 -0.451502 1 Ca dyy
50 0.358147 1 Ca dyz 39 0.297564 1 Ca dzz
45 0.285820 1 Ca dzz 37 -0.257815 1 Ca dyy
43 -0.256523 1 Ca dyy 38 0.203100 1 Ca dyz
44 0.198327 1 Ca dyz 28 0.126722 1 Ca px
Vector 20 Occ=0.000000D+00 E=-1.931408D-01
MO Center= -1.2D+00, -6.3D-16, -1.3D-15, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.632583 1 Ca px 46 -0.568444 1 Ca dxx
7 0.478899 1 Ca s 65 -0.406869 2 O s
61 0.317935 2 O s 40 -0.257790 1 Ca dxx
34 -0.255889 1 Ca dxx 49 0.253634 1 Ca dyy
37 0.173708 1 Ca dyy 31 0.172108 1 Ca px
Vector 21 Occ=0.000000D+00 E=-1.530049D-01
MO Center= -3.1D-01, 2.9D-14, -1.4D-14, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.709128 1 Ca dxy 29 0.551091 1 Ca py
35 0.468384 1 Ca dxy 41 0.470657 1 Ca dxy
32 0.332615 1 Ca py 67 -0.127218 2 O py
63 -0.124522 2 O py 48 -0.117523 1 Ca dxz
59 -0.105411 2 O py 23 -0.102029 1 Ca py
Vector 22 Occ=0.000000D+00 E=-1.504366D-01
MO Center= -2.8D-01, 9.5D-16, -1.6D-15, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.737687 1 Ca dxz 30 0.550737 1 Ca pz
36 0.480550 1 Ca dxz 42 0.475925 1 Ca dxz
33 0.309041 1 Ca pz 64 -0.154084 2 O pz
68 -0.138813 2 O pz 47 0.122362 1 Ca dxy
60 -0.118329 2 O pz 24 -0.093015 1 Ca pz
Vector 23 Occ=0.000000D+00 E=-9.452494D-02
MO Center= -8.1D-02, 6.0D-14, -5.1D-14, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.954768 1 Ca s 7 0.914782 1 Ca s
15 -0.661059 1 Ca s 28 -0.630968 1 Ca px
65 0.626552 2 O s 46 -0.279015 1 Ca dxx
31 -0.180770 1 Ca px 40 -0.143654 1 Ca dxx
66 -0.136315 2 O px 34 -0.133842 1 Ca dxx
Vector 24 Occ=0.000000D+00 E=-9.319041D-02
MO Center= -2.1D+00, 2.1D-14, 3.4D-14, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.884955 1 Ca s 31 0.837817 1 Ca px
65 -0.481477 2 O s 15 -0.377967 1 Ca s
46 0.318659 1 Ca dxx 51 -0.189823 1 Ca dzz
49 -0.187874 1 Ca dyy 28 0.177429 1 Ca px
61 -0.170103 2 O s 34 0.163390 1 Ca dxx
Vector 25 Occ=0.000000D+00 E=-6.651691D-02
MO Center= -6.2D-01, -1.0D-13, 1.7D-14, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.712857 1 Ca py 29 -0.706702 1 Ca py
32 0.437300 1 Ca py 18 -0.117970 1 Ca pz
30 0.116913 1 Ca pz 23 0.102985 1 Ca py
41 -0.078597 1 Ca dxy 33 -0.072322 1 Ca pz
35 -0.071266 1 Ca dxy 47 -0.048247 1 Ca dxy
Vector 26 Occ=0.000000D+00 E=-6.597418D-02
MO Center= -6.2D-01, 1.1D-15, 7.3D-15, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.725011 1 Ca pz 30 -0.690683 1 Ca pz
33 0.424311 1 Ca pz 17 0.119934 1 Ca py
29 -0.114293 1 Ca py 24 0.098649 1 Ca pz
42 -0.073894 1 Ca dxz 32 0.070237 1 Ca py
36 -0.068950 1 Ca dxz 48 -0.050904 1 Ca dxz
Vector 27 Occ=0.000000D+00 E=-4.487129D-02
MO Center= -3.6D-01, 7.0D-15, 7.0D-15, r^2= 6.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.465487 1 Ca px 7 -1.054912 1 Ca s
31 -1.026638 1 Ca px 65 0.405415 2 O s
8 0.348111 1 Ca s 28 -0.338733 1 Ca px
49 0.166370 1 Ca dyy 51 0.166017 1 Ca dzz
5 0.154378 1 Ca s 46 -0.131274 1 Ca dxx
Vector 28 Occ=0.000000D+00 E=-3.260758D-02
MO Center= -9.1D-01, 1.7D-13, 6.0D-14, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.376166 1 Ca s 7 -2.508622 1 Ca s
15 -1.627006 1 Ca s 28 0.918063 1 Ca px
65 -0.789606 2 O s 31 -0.588579 1 Ca px
46 0.385487 1 Ca dxx 5 0.320670 1 Ca s
66 0.241682 2 O px 40 0.236806 1 Ca dxx
Vector 29 Occ=0.000000D+00 E=-2.385041D-02
MO Center= -6.3D-01, -1.5D-13, 2.4D-14, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.090983 1 Ca py 17 -1.564179 1 Ca py
29 -1.035962 1 Ca py 33 -0.333643 1 Ca pz
18 0.249635 1 Ca pz 30 0.165332 1 Ca pz
23 0.115624 1 Ca py 41 -0.061410 1 Ca dxy
35 -0.053904 1 Ca dxy 13 -0.046852 1 Ca py
Vector 30 Occ=0.000000D+00 E=-2.327109D-02
MO Center= -6.4D-01, -1.5D-14, -9.1D-14, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.099468 1 Ca pz 18 -1.559263 1 Ca pz
30 -1.035525 1 Ca pz 32 0.335086 1 Ca py
17 -0.248817 1 Ca py 29 -0.165244 1 Ca py
24 0.113291 1 Ca pz 42 -0.057148 1 Ca dxz
36 -0.051993 1 Ca dxz 14 -0.046224 1 Ca pz
Vector 31 Occ=0.000000D+00 E= 1.536174D-02
MO Center= 2.6D-01, 4.2D-15, 8.7D-15, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.559234 1 Ca s 28 2.207174 1 Ca px
31 -1.987230 1 Ca px 8 -1.452379 1 Ca s
16 1.011632 1 Ca px 65 -0.810166 2 O s
66 0.724751 2 O px 61 -0.456486 2 O s
15 0.406308 1 Ca s 46 0.326535 1 Ca dxx
Vector 32 Occ=0.000000D+00 E= 9.187617D-02
MO Center= 1.5D+00, 2.0D-14, -3.3D-15, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.441590 2 O py 63 -0.522407 2 O py
29 -0.350570 1 Ca py 32 -0.273536 1 Ca py
41 -0.266282 1 Ca dxy 68 -0.240057 2 O pz
35 -0.235942 1 Ca dxy 55 -0.114431 2 O py
47 -0.112310 1 Ca dxy 59 -0.096844 2 O py
Vector 33 Occ=0.000000D+00 E= 9.336608D-02
MO Center= 1.5D+00, 2.5D-14, 1.5D-13, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.451194 2 O pz 64 -0.562041 2 O pz
30 -0.345639 1 Ca pz 33 -0.272101 1 Ca pz
42 -0.266061 1 Ca dxz 67 0.241656 2 O py
36 -0.231938 1 Ca dxz 56 -0.117768 2 O pz
48 -0.098642 1 Ca dxz 60 -0.095070 2 O pz
Vector 34 Occ=0.000000D+00 E= 9.643622D-02
MO Center= 1.4D+00, -4.6D-14, -1.4D-13, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 3.646194 2 O s 61 -2.370793 2 O s
7 -2.015084 1 Ca s 28 -1.138300 1 Ca px
6 -0.417503 1 Ca s 31 -0.385180 1 Ca px
49 0.348061 1 Ca dyy 51 0.347925 1 Ca dzz
8 -0.343604 1 Ca s 66 -0.317980 2 O px
Vector 35 Occ=0.000000D+00 E= 1.502729D-01
MO Center= 1.6D+00, -1.9D-15, -7.1D-16, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 3.485913 2 O s 66 -2.962543 2 O px
28 -2.242672 1 Ca px 61 -1.603179 2 O s
7 -1.545440 1 Ca s 31 0.700901 1 Ca px
62 0.609381 2 O px 46 -0.504153 1 Ca dxx
49 -0.393625 1 Ca dyy 51 -0.387608 1 Ca dzz
Vector 36 Occ=0.000000D+00 E= 2.069363D-01
MO Center= -6.5D-01, 1.2D-15, -1.6D-15, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.450899 1 Ca dyz 44 -0.902233 1 Ca dyz
38 -0.664489 1 Ca dyz 49 0.254565 1 Ca dyy
51 -0.255426 1 Ca dzz 43 -0.158698 1 Ca dyy
45 0.158435 1 Ca dzz 37 -0.116793 1 Ca dyy
39 0.116759 1 Ca dzz
Vector 37 Occ=0.000000D+00 E= 2.074053D-01
MO Center= -6.5D-01, -1.3D-15, -5.4D-15, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.764561 1 Ca dzz 49 -0.687043 1 Ca dyy
50 0.510223 1 Ca dyz 43 0.460709 1 Ca dyy
45 -0.440747 1 Ca dzz 37 0.333304 1 Ca dyy
39 -0.330800 1 Ca dzz 44 -0.316853 1 Ca dyz
38 -0.233441 1 Ca dyz 7 -0.143761 1 Ca s
Vector 38 Occ=0.000000D+00 E= 2.737074D-01
MO Center= -3.1D-01, -2.5D-16, -3.1D-15, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.883519 1 Ca dxz 42 -0.879502 1 Ca dxz
68 -0.716105 2 O pz 36 -0.650170 1 Ca dxz
30 0.322027 1 Ca pz 47 0.311837 1 Ca dxy
41 -0.145612 1 Ca dxy 67 -0.118558 2 O py
35 -0.107643 1 Ca dxy 33 0.084996 1 Ca pz
Vector 39 Occ=0.000000D+00 E= 2.749261D-01
MO Center= -3.1D-01, 1.5D-15, -7.3D-16, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.881875 1 Ca dxy 41 -0.875431 1 Ca dxy
67 -0.713467 2 O py 35 -0.650868 1 Ca dxy
29 0.319719 1 Ca py 48 -0.311563 1 Ca dxz
42 0.144935 1 Ca dxz 68 0.118123 2 O pz
36 0.107758 1 Ca dxz 32 0.085229 1 Ca py
Vector 40 Occ=0.000000D+00 E= 3.286022D-01
MO Center= -1.2D+00, -3.4D-15, -3.9D-15, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 3.937186 2 O s 28 -3.448218 1 Ca px
46 -3.139534 1 Ca dxx 66 -1.786615 2 O px
8 -1.425650 1 Ca s 7 1.360141 1 Ca s
6 1.184150 1 Ca s 43 -0.859829 1 Ca dyy
45 -0.862436 1 Ca dzz 31 0.846773 1 Ca px
Vector 41 Occ=0.000000D+00 E= 5.253614D-01
MO Center= -6.5D-01, 6.5D-14, -9.6D-15, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.862509 1 Ca py 23 -1.218007 1 Ca py
29 -1.136248 1 Ca py 32 0.711774 1 Ca py
17 -0.304544 1 Ca py 27 -0.297905 1 Ca pz
13 0.206784 1 Ca py 24 0.194809 1 Ca pz
30 0.181774 1 Ca pz 47 -0.135454 1 Ca dxy
Vector 42 Occ=0.000000D+00 E= 5.255214D-01
MO Center= -6.6D-01, -2.6D-14, -1.5D-13, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.863374 1 Ca pz 24 -1.219928 1 Ca pz
30 -1.131554 1 Ca pz 33 0.708159 1 Ca pz
18 -0.302970 1 Ca pz 26 0.298055 1 Ca py
14 0.206972 1 Ca pz 23 -0.195142 1 Ca py
29 -0.180964 1 Ca py 48 -0.122325 1 Ca dxz
Vector 43 Occ=0.000000D+00 E= 5.541722D-01
MO Center= -2.8D-01, -5.6D-14, 1.5D-13, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 25.366994 1 Ca s 49 -7.287884 1 Ca dyy
51 -7.282584 1 Ca dzz 46 -7.093789 1 Ca dxx
8 -5.963070 1 Ca s 5 -4.214354 1 Ca s
6 4.111913 1 Ca s 40 -3.426308 1 Ca dxx
43 -3.440577 1 Ca dyy 45 -3.441851 1 Ca dzz
Vector 44 Occ=0.000000D+00 E= 5.751014D-01
MO Center= -9.5D-02, -1.4D-15, 1.7D-15, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.764667 1 Ca s 49 -3.089187 1 Ca dyy
51 -3.081893 1 Ca dzz 65 -2.628065 2 O s
8 -1.936412 1 Ca s 46 -1.849843 1 Ca dxx
25 1.514885 1 Ca px 5 -1.244868 1 Ca s
66 1.247863 2 O px 40 -1.100696 1 Ca dxx
Vector 45 Occ=0.000000D+00 E= 7.557130D-01
MO Center= -6.5D-01, 3.4D-15, 4.7D-14, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.237674 1 Ca s 7 7.377206 1 Ca s
5 -3.398315 1 Ca s 40 -3.099614 1 Ca dxx
43 -3.063475 1 Ca dyy 45 -3.061051 1 Ca dzz
8 -2.485848 1 Ca s 61 -1.886585 2 O s
51 -1.466056 1 Ca dzz 49 -1.457595 1 Ca dyy
Vector 46 Occ=0.000000D+00 E= 8.528230D-01
MO Center= 1.6D+00, -1.4D-14, 6.1D-15, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 6.280361 2 O s 65 -3.402446 2 O s
6 2.497204 1 Ca s 57 -2.288013 2 O s
7 1.787951 1 Ca s 75 -1.160736 2 O dxx
80 -1.109651 2 O dzz 78 -1.089619 2 O dyy
5 -0.929909 1 Ca s 40 -0.881817 1 Ca dxx
Vector 47 Occ=0.000000D+00 E= 9.273633D-01
MO Center= 1.6D+00, 1.9D-14, -3.3D-15, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.654097 2 O py 67 -0.844189 2 O py
59 -0.830405 2 O py 64 -0.275336 2 O pz
55 -0.260607 2 O py 68 0.140521 2 O pz
32 0.137646 1 Ca py 60 0.138227 2 O pz
47 -0.118687 1 Ca dxy 26 -0.111897 1 Ca py
Vector 48 Occ=0.000000D+00 E= 9.671245D-01
MO Center= 1.6D+00, -1.3D-15, -8.5D-15, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.641847 2 O pz 60 -0.842691 2 O pz
68 -0.822785 2 O pz 63 0.273298 2 O py
56 -0.261799 2 O pz 59 -0.140273 2 O py
67 -0.136959 2 O py 33 0.131762 1 Ca pz
48 -0.115403 1 Ca dxz 36 -0.113594 1 Ca dxz
Vector 49 Occ=0.000000D+00 E= 1.103910D+00
MO Center= 1.4D+00, 1.1D-17, 4.1D-15, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.441739 1 Ca s 6 3.526661 1 Ca s
62 -1.848967 2 O px 5 -1.818436 1 Ca s
46 -1.700186 1 Ca dxx 43 -1.594004 1 Ca dyy
45 -1.592241 1 Ca dzz 40 -1.546046 1 Ca dxx
8 -1.494425 1 Ca s 49 -1.460051 1 Ca dyy
Vector 50 Occ=0.000000D+00 E= 1.400104D+00
MO Center= 1.6D+00, -2.9D-16, -1.9D-16, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.874552 2 O dyy 80 -0.755471 2 O dzz
79 -0.558030 2 O dyz 7 0.221314 1 Ca s
65 -0.184883 2 O s 28 0.106636 1 Ca px
49 -0.103088 1 Ca dyy 6 -0.096279 1 Ca s
25 0.095176 1 Ca px 66 0.091994 2 O px
Vector 51 Occ=0.000000D+00 E= 1.403021D+00
MO Center= 1.6D+00, -1.2D-16, 2.1D-16, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.637991 2 O dyz 78 0.280374 2 O dyy
80 -0.280385 2 O dzz 50 -0.083998 1 Ca dyz
38 0.082191 1 Ca dyz 44 -0.046291 1 Ca dyz
Vector 52 Occ=0.000000D+00 E= 1.441062D+00
MO Center= 1.6D+00, -4.1D-16, -3.6D-18, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.737628 2 O dxy 47 0.460865 1 Ca dxy
77 -0.289284 2 O dxz 67 -0.249814 2 O py
41 -0.145032 1 Ca dxy 29 0.126251 1 Ca py
63 0.115572 2 O py 26 0.090696 1 Ca py
48 -0.076725 1 Ca dxz 35 0.053710 1 Ca dxy
Vector 53 Occ=0.000000D+00 E= 1.470559D+00
MO Center= 1.6D+00, 4.6D-17, -3.1D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.738679 2 O dxz 48 0.455543 1 Ca dxz
76 0.289459 2 O dxy 68 -0.249316 2 O pz
42 -0.155252 1 Ca dxz 30 0.123773 1 Ca pz
64 0.121964 2 O pz 27 0.089151 1 Ca pz
47 0.075840 1 Ca dxy 36 0.066961 1 Ca dxz
Vector 54 Occ=0.000000D+00 E= 1.558225D+00
MO Center= 9.9D-01, -4.5D-16, 1.2D-15, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.861858 1 Ca s 65 -2.230546 2 O s
28 1.187377 1 Ca px 66 1.074498 2 O px
75 -1.046541 2 O dxx 51 -0.751328 1 Ca dzz
49 -0.746878 1 Ca dyy 61 0.717515 2 O s
25 0.694050 1 Ca px 40 -0.566993 1 Ca dxx
Vector 55 Occ=0.000000D+00 E= 1.849844D+00
MO Center= -6.5D-01, 1.4D-15, -5.4D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -2.026934 1 Ca dyz 38 1.848099 1 Ca dyz
50 0.641597 1 Ca dyz 43 -0.528665 1 Ca dyy
45 0.531246 1 Ca dzz 37 0.483354 1 Ca dyy
39 -0.483037 1 Ca dzz 49 0.168458 1 Ca dyy
51 -0.167071 1 Ca dzz 79 -0.073413 2 O dyz
Vector 56 Occ=0.000000D+00 E= 1.849905D+00
MO Center= -6.5D-01, -1.3D-15, -8.3D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.059928 1 Ca dyz 45 1.021823 1 Ca dzz
43 -1.005152 1 Ca dyy 38 -0.966377 1 Ca dyz
37 0.925024 1 Ca dyy 39 -0.923037 1 Ca dzz
50 -0.335576 1 Ca dyz 49 0.325305 1 Ca dyy
51 -0.316498 1 Ca dzz 79 0.038378 2 O dyz
Vector 57 Occ=0.000000D+00 E= 1.888022D+00
MO Center= -6.3D-01, 1.4D-16, -9.1D-17, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.305334 1 Ca dxy 35 -2.054711 1 Ca dxy
47 -0.870083 1 Ca dxy 42 -0.384216 1 Ca dxz
36 0.342447 1 Ca dxz 67 0.214521 2 O py
48 0.145009 1 Ca dxz 29 -0.101675 1 Ca py
63 -0.073165 2 O py 26 0.042790 1 Ca py
Vector 58 Occ=0.000000D+00 E= 1.889704D+00
MO Center= -6.2D-01, -3.4D-16, -3.4D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.304003 1 Ca dxz 36 -2.053958 1 Ca dxz
48 -0.864606 1 Ca dxz 41 0.383996 1 Ca dxy
35 -0.342321 1 Ca dxy 68 0.215870 2 O pz
47 -0.144102 1 Ca dxy 30 -0.100196 1 Ca pz
64 -0.079387 2 O pz 27 0.043704 1 Ca pz
Vector 59 Occ=0.000000D+00 E= 2.139918D+00
MO Center= -1.7D-01, -2.6D-16, 5.6D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.364195 1 Ca s 40 -1.662751 1 Ca dxx
65 -1.194944 2 O s 34 1.093596 1 Ca dxx
61 0.919264 2 O s 28 0.796073 1 Ca px
49 -0.762632 1 Ca dyy 51 -0.760242 1 Ca dzz
66 0.609707 2 O px 37 -0.523731 1 Ca dyy
Vector 60 Occ=0.000000D+00 E= 2.827774D+00
MO Center= 1.6D+00, -5.9D-16, -1.6D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 6.799676 2 O s 78 -2.294605 2 O dyy
80 -2.297680 2 O dzz 75 -2.212506 2 O dxx
65 -2.149083 2 O s 7 0.950788 1 Ca s
57 -0.738568 2 O s 6 0.685247 1 Ca s
66 0.445876 2 O px 40 -0.432039 1 Ca dxx
Vector 61 Occ=0.000000D+00 E= 3.817552D+00
MO Center= -7.8D-01, -7.6D-14, 1.0D-13, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 24.607111 1 Ca s 5 -13.356375 1 Ca s
40 -6.029336 1 Ca dxx 43 -5.855541 1 Ca dyy
45 -5.854574 1 Ca dzz 7 3.107428 1 Ca s
37 -1.648644 1 Ca dyy 39 -1.649270 1 Ca dzz
4 1.566565 1 Ca s 34 -1.553390 1 Ca dxx
Vector 62 Occ=0.000000D+00 E= 3.924064D+00
MO Center= -6.5D-01, 1.0D-13, -1.7D-14, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.452669 1 Ca py 20 -2.114279 1 Ca py
26 -1.226728 1 Ca py 13 0.626025 1 Ca py
24 -0.407359 1 Ca pz 29 0.397062 1 Ca py
21 0.351156 1 Ca pz 32 -0.219174 1 Ca py
27 0.203745 1 Ca pz 14 -0.103975 1 Ca pz
Vector 63 Occ=0.000000D+00 E= 3.925125D+00
MO Center= -6.5D-01, -1.1D-14, -6.4D-14, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.452477 1 Ca pz 21 -2.114321 1 Ca pz
27 -1.226253 1 Ca pz 14 0.626042 1 Ca pz
23 0.407326 1 Ca py 30 0.396828 1 Ca pz
20 -0.351163 1 Ca py 33 -0.218922 1 Ca pz
26 -0.203665 1 Ca py 13 0.103978 1 Ca py
Vector 64 Occ=0.000000D+00 E= 4.052449D+00
MO Center= -4.7D-01, -6.6D-15, -3.5D-15, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.429115 1 Ca s 5 -3.015983 1 Ca s
22 2.587106 1 Ca px 19 -2.123997 1 Ca px
25 -1.455779 1 Ca px 40 -1.393935 1 Ca dxx
43 -1.296350 1 Ca dyy 45 -1.296371 1 Ca dzz
12 0.616333 1 Ca px 7 0.508248 1 Ca s
Vector 65 Occ=0.000000D+00 E= 4.885608D+00
MO Center= 1.6D+00, 2.2D-15, -3.7D-16, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.506430 2 O py 55 -1.256659 2 O py
63 -0.865290 2 O py 67 0.350955 2 O py
60 -0.250817 2 O pz 56 0.209230 2 O pz
64 0.144069 2 O pz 41 0.062073 1 Ca dxy
68 -0.058433 2 O pz 32 -0.057196 1 Ca py
Vector 66 Occ=0.000000D+00 E= 4.946633D+00
MO Center= 1.6D+00, -7.3D-18, -2.7D-17, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.503036 2 O pz 56 -1.257916 2 O pz
64 -0.859930 2 O pz 68 0.348695 2 O pz
59 0.250251 2 O py 55 -0.209440 2 O py
63 -0.143176 2 O py 42 0.061706 1 Ca dxz
67 0.058057 2 O py 33 -0.056796 1 Ca pz
Vector 67 Occ=0.000000D+00 E= 5.057365D+00
MO Center= 1.6D+00, 2.9D-16, 3.4D-16, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.816881 1 Ca s 58 1.608230 2 O px
6 1.406654 1 Ca s 54 -1.281300 2 O px
62 -1.107197 2 O px 5 -0.825236 1 Ca s
61 0.807148 2 O s 40 -0.667662 1 Ca dxx
66 0.591820 2 O px 46 -0.470519 1 Ca dxx
Vector 68 Occ=0.000000D+00 E= 6.532912D+00
MO Center= 1.6D+00, 1.5D-16, 1.0D-16, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.008707 2 O dyy 74 -0.809501 2 O dzz
73 -0.623787 2 O dyz 78 -0.463504 2 O dyy
80 0.372955 2 O dzz 79 0.286970 2 O dyz
6 0.224484 1 Ca s 69 -0.180406 2 O dxx
5 -0.147286 1 Ca s 75 0.109406 2 O dxx
Vector 69 Occ=0.000000D+00 E= 6.539770D+00
MO Center= 1.6D+00, -2.5D-17, 2.4D-17, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.843316 2 O dyz 79 -0.847857 2 O dyz
72 0.316238 2 O dyy 74 -0.316133 2 O dzz
78 -0.145457 2 O dyy 80 0.145410 2 O dzz
50 0.038174 1 Ca dyz
Vector 70 Occ=0.000000D+00 E= 6.562279D+00
MO Center= 1.6D+00, -1.4D-16, 2.4D-17, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.927649 2 O dxy 76 -0.915906 2 O dxy
71 -0.320944 2 O dxz 77 0.152494 2 O dxz
47 -0.143714 1 Ca dxy 23 0.069106 1 Ca py
67 0.064846 2 O py 26 -0.050069 1 Ca py
20 -0.042253 1 Ca py 29 -0.038300 1 Ca py
Vector 71 Occ=0.000000D+00 E= 6.619229D+00
MO Center= 1.6D+00, -5.5D-18, -9.7D-19, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.927661 2 O dxz 77 -0.912923 2 O dxz
70 0.320946 2 O dxy 76 -0.151997 2 O dxy
48 -0.142360 1 Ca dxz 24 0.068052 1 Ca pz
68 0.064532 2 O pz 27 -0.049511 1 Ca pz
21 -0.041444 1 Ca pz 30 -0.037964 1 Ca pz
Vector 72 Occ=0.000000D+00 E= 6.740515D+00
MO Center= 1.6D+00, -6.2D-17, -1.9D-17, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.208423 1 Ca s 69 -1.116697 2 O dxx
5 -0.815312 1 Ca s 74 0.718199 2 O dzz
75 0.559069 2 O dxx 40 -0.438459 1 Ca dxx
80 -0.424519 2 O dzz 65 0.416285 2 O s
72 0.415498 2 O dyy 7 -0.400474 1 Ca s
Vector 73 Occ=0.000000D+00 E= 1.662855D+01
MO Center= -6.5D-01, 2.3D-15, 7.6D-15, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 36.740015 1 Ca s 5 -10.073383 1 Ca s
40 -7.909687 1 Ca dxx 43 -7.829181 1 Ca dyy
45 -7.829087 1 Ca dzz 37 -7.049146 1 Ca dyy
39 -7.049213 1 Ca dzz 34 -7.013293 1 Ca dxx
3 -4.547457 1 Ca s 4 4.262342 1 Ca s
Vector 74 Occ=0.000000D+00 E= 1.710371D+01
MO Center= 1.6D+00, 2.3D-16, -1.1D-16, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 8.079644 2 O s 61 4.682802 2 O s
69 -3.297914 2 O dxx 72 -3.290997 2 O dyy
74 -3.293760 2 O dzz 75 -2.427004 2 O dxx
78 -2.434848 2 O dyy 80 -2.433399 2 O dzz
53 -2.009941 2 O s 65 -1.194024 2 O s
Vector 75 Occ=0.000000D+00 E= 3.211354D+01
MO Center= -6.4D-01, 1.9D-15, 2.4D-14, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 94.252694 1 Ca s 34 -27.641701 1 Ca dxx
37 -27.690395 1 Ca dyy 39 -27.690435 1 Ca dzz
40 -19.146532 1 Ca dxx 43 -19.035537 1 Ca dyy
45 -19.035474 1 Ca dzz 4 -5.397394 1 Ca s
3 -3.855256 1 Ca s 7 3.650168 1 Ca s
Vector 76 Occ=0.000000D+00 E= 6.490656D+01
MO Center= 1.6D+00, 2.2D-16, -1.1D-16, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 5.283773 2 O s 61 4.259023 2 O s
53 -4.170888 2 O s 52 2.680028 2 O s
69 -2.165208 2 O dxx 72 -2.161741 2 O dyy
74 -2.161752 2 O dzz 75 -2.006358 2 O dxx
78 -2.012896 2 O dyy 80 -2.012805 2 O dzz
Vector 77 Occ=0.000000D+00 E= 1.087151D+02
MO Center= -6.5D-01, 1.5D-15, -2.3D-16, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.103833 1 Ca py 13 -0.759852 1 Ca py
20 0.613095 1 Ca py 23 -0.441170 1 Ca py
26 0.191694 1 Ca py 11 -0.183592 1 Ca pz
14 0.126380 1 Ca pz 21 -0.101972 1 Ca pz
24 0.073376 1 Ca pz 29 -0.062447 1 Ca py
Vector 78 Occ=0.000000D+00 E= 1.087152D+02
MO Center= -6.5D-01, -2.7D-17, -6.8D-17, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.103833 1 Ca pz 14 -0.759854 1 Ca pz
21 0.613099 1 Ca pz 24 -0.441170 1 Ca pz
27 0.191691 1 Ca pz 10 0.183592 1 Ca py
13 -0.126381 1 Ca py 20 0.101972 1 Ca py
23 -0.073376 1 Ca py 30 -0.062445 1 Ca pz
Vector 79 Occ=0.000000D+00 E= 1.088011D+02
MO Center= -6.5D-01, 1.5D-17, 1.5D-17, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.119300 1 Ca px 12 -0.772735 1 Ca px
19 0.633840 1 Ca px 22 -0.476585 1 Ca px
6 -0.326626 1 Ca s 25 0.230112 1 Ca px
37 0.078729 1 Ca dyy 39 0.078728 1 Ca dzz
34 0.075162 1 Ca dxx 40 0.072233 1 Ca dxx
Vector 80 Occ=0.000000D+00 E= 3.396852D+02
MO Center= -6.5D-01, 2.9D-16, 1.3D-15, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 22.672271 1 Ca s 34 -7.221849 1 Ca dxx
37 -7.231069 1 Ca dyy 39 -7.231070 1 Ca dzz
40 -4.546220 1 Ca dxx 43 -4.524865 1 Ca dyy
45 -4.524864 1 Ca dzz 4 -2.738242 1 Ca s
5 2.500067 1 Ca s 2 -2.028515 1 Ca s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.470027D+02
MO Center= -6.5D-01, -4.4D-21, 1.5D-17, r^2= 2.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.684973 1 Ca s 1 0.384340 1 Ca s
3 0.033405 1 Ca s 6 0.026860 1 Ca s
Vector 2 Occ=1.000000D+00 E=-1.975457D+01
MO Center= 1.6D+00, -8.0D-18, 7.9D-17, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.554079 2 O s 53 0.464288 2 O s
Vector 3 Occ=1.000000D+00 E=-1.611238D+01
MO Center= -6.5D-01, -6.7D-17, -6.2D-16, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.569951 1 Ca s 3 0.526409 1 Ca s
2 -0.341117 1 Ca s 1 -0.121094 1 Ca s
6 -0.098814 1 Ca s 5 0.090110 1 Ca s
Vector 4 Occ=1.000000D+00 E=-1.322656D+01
MO Center= -6.5D-01, 6.6D-16, -8.3D-17, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.905055 1 Ca py 14 -0.150505 1 Ca pz
10 0.095015 1 Ca py 20 0.076180 1 Ca py
Vector 5 Occ=1.000000D+00 E=-1.322624D+01
MO Center= -6.5D-01, -5.2D-17, -3.3D-16, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.905067 1 Ca pz 13 0.150507 1 Ca py
11 0.095018 1 Ca pz 21 0.076147 1 Ca pz
Vector 6 Occ=1.000000D+00 E=-1.322569D+01
MO Center= -6.5D-01, -6.2D-16, 1.0D-15, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.917550 1 Ca px 9 0.096333 1 Ca px
19 0.077157 1 Ca px
Vector 7 Occ=1.000000D+00 E=-2.211289D+00
MO Center= -6.7D-01, 9.2D-16, -7.1D-16, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.596540 1 Ca s 6 0.596596 1 Ca s
4 -0.469442 1 Ca s 3 -0.267592 1 Ca s
2 0.127702 1 Ca s 1 0.042549 1 Ca s
43 0.025511 1 Ca dyy
Vector 8 Occ=1.000000D+00 E=-1.448044D+00
MO Center= -6.6D-01, -1.1D-15, 1.6D-16, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.593969 1 Ca py 13 -0.330142 1 Ca py
20 0.278773 1 Ca py 26 0.274275 1 Ca py
24 -0.098839 1 Ca pz 14 0.054937 1 Ca pz
21 -0.046389 1 Ca pz 27 -0.045641 1 Ca pz
10 -0.031721 1 Ca py
Vector 9 Occ=1.000000D+00 E=-1.446945D+00
MO Center= -6.6D-01, 3.4D-16, 2.4D-15, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.594098 1 Ca pz 14 -0.330271 1 Ca pz
21 0.279046 1 Ca pz 27 0.273844 1 Ca pz
23 0.098861 1 Ca py 13 -0.054959 1 Ca py
20 0.046434 1 Ca py 26 0.045569 1 Ca py
11 -0.031734 1 Ca pz
Vector 10 Occ=1.000000D+00 E=-1.439030D+00
MO Center= -6.4D-01, 1.0D-15, -2.1D-16, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.595711 1 Ca px 12 -0.333433 1 Ca px
19 0.283491 1 Ca px 25 0.276835 1 Ca px
57 0.037878 2 O s 9 -0.032029 1 Ca px
6 0.030175 1 Ca s
Vector 11 Occ=1.000000D+00 E=-1.060570D+00
MO Center= 1.6D+00, -4.0D-16, -5.0D-16, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.566579 2 O s 61 0.472139 2 O s
53 -0.193545 2 O s 52 -0.124913 2 O s
7 0.080728 1 Ca s 22 -0.079830 1 Ca px
6 -0.075402 1 Ca s 62 -0.044562 2 O px
12 0.039295 1 Ca px 19 -0.034430 1 Ca px
Vector 12 Occ=1.000000D+00 E=-4.903858D-01
MO Center= 1.4D+00, 8.8D-16, 3.3D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -0.413234 2 O px 7 0.405229 1 Ca s
58 -0.387746 2 O px 54 -0.270938 2 O px
6 -0.222876 1 Ca s 65 -0.195636 2 O s
28 0.145157 1 Ca px 57 -0.120022 2 O s
40 0.111431 1 Ca dxx 46 0.096173 1 Ca dxx
Vector 13 Occ=1.000000D+00 E=-4.711430D-01
MO Center= 1.5D+00, -2.6D-17, -1.3D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.407069 2 O pz 60 0.396683 2 O pz
56 0.276107 2 O pz 48 0.195784 1 Ca dxz
42 0.106328 1 Ca dxz 36 0.099367 1 Ca dxz
68 0.084605 2 O pz 30 0.072994 1 Ca pz
63 0.067796 2 O py 59 0.066101 2 O py
Vector 14 Occ=0.000000D+00 E=-2.684579D-01
MO Center= -1.3D+00, -3.9D-14, 1.2D-14, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.589686 1 Ca s 28 -0.380500 1 Ca px
8 0.338271 1 Ca s 6 -0.303343 1 Ca s
5 -0.190397 1 Ca s 49 0.137808 1 Ca dyy
4 0.125478 1 Ca s 46 -0.115858 1 Ca dxx
22 0.091255 1 Ca px 65 0.082244 2 O s
Vector 15 Occ=0.000000D+00 E=-2.271017D-01
MO Center= 7.5D-01, 4.7D-15, 1.8D-16, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.604919 1 Ca dxy 35 0.343046 1 Ca dxy
41 0.340325 1 Ca dxy 59 0.245751 2 O py
63 0.235630 2 O py 67 0.191437 2 O py
55 0.165639 2 O py 29 0.146018 1 Ca py
48 -0.100848 1 Ca dxz 36 -0.057193 1 Ca dxz
Vector 16 Occ=0.000000D+00 E=-1.990734D-01
MO Center= -1.1D+00, -1.5D-15, -7.0D-14, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.756041 1 Ca py 47 -0.546488 1 Ca dxy
35 -0.280283 1 Ca dxy 41 -0.261547 1 Ca dxy
32 0.189097 1 Ca py 23 -0.166047 1 Ca py
30 -0.126499 1 Ca pz 48 0.091657 1 Ca dxz
63 0.090196 2 O py 13 0.070222 1 Ca py
Vector 17 Occ=0.000000D+00 E=-1.975703D-01
MO Center= -1.2D+00, 7.8D-14, 2.7D-13, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.743109 1 Ca dxz 30 -0.624744 1 Ca pz
36 0.400099 1 Ca dxz 42 0.378023 1 Ca dxz
33 -0.181182 1 Ca pz 24 0.144002 1 Ca pz
47 0.124304 1 Ca dxy 29 -0.104681 1 Ca py
64 -0.089453 2 O pz 68 0.076279 2 O pz
Vector 18 Occ=0.000000D+00 E=-1.968797D-01
MO Center= -7.6D-01, -2.2D-14, -2.9D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.546005 1 Ca dyy 51 -0.392914 1 Ca dzz
50 -0.319647 1 Ca dyz 37 0.303018 1 Ca dyy
43 0.290575 1 Ca dyy 28 0.271935 1 Ca px
39 -0.229677 1 Ca dzz 45 -0.228736 1 Ca dzz
38 -0.181337 1 Ca dyz 44 -0.176766 1 Ca dyz
Vector 19 Occ=0.000000D+00 E=-1.945001D-01
MO Center= -6.5D-01, -1.1D-14, 7.1D-14, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.991199 1 Ca dyz 38 0.572932 1 Ca dyz
44 0.563194 1 Ca dyz 49 0.168718 1 Ca dyy
51 -0.168949 1 Ca dzz 37 0.097527 1 Ca dyy
39 -0.097667 1 Ca dzz 43 0.095892 1 Ca dyy
45 -0.096000 1 Ca dzz
Vector 20 Occ=0.000000D+00 E=-1.869402D-01
MO Center= -1.1D+00, -1.4D-15, 1.4D-14, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.589246 1 Ca px 46 -0.460097 1 Ca dxx
7 0.367325 1 Ca s 51 0.350846 1 Ca dzz
65 -0.352400 2 O s 40 -0.246029 1 Ca dxx
34 -0.242419 1 Ca dxx 61 0.236401 2 O s
39 0.218835 1 Ca dzz 31 0.209357 1 Ca px
Vector 21 Occ=0.000000D+00 E=-1.454279D-01
MO Center= -2.9D-01, -1.5D-14, -2.3D-14, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.696529 1 Ca dxz 30 0.513914 1 Ca pz
36 0.472024 1 Ca dxz 42 0.472711 1 Ca dxz
33 0.383148 1 Ca pz 68 -0.169520 2 O pz
64 -0.162241 2 O pz 60 -0.134926 2 O pz
47 0.116205 1 Ca dxy 56 -0.093949 2 O pz
Vector 22 Occ=0.000000D+00 E=-1.172691D-01
MO Center= 3.1D-01, 1.6D-14, -3.4D-15, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.673367 1 Ca dxy 35 0.443186 1 Ca dxy
41 0.432696 1 Ca dxy 32 0.386175 1 Ca py
29 0.360472 1 Ca py 67 -0.361851 2 O py
63 -0.297638 2 O py 59 -0.251059 2 O py
55 -0.171783 2 O py 48 -0.112325 1 Ca dxz
Vector 23 Occ=0.000000D+00 E=-9.662758D-02
MO Center= -2.9D+00, -3.0D-14, 5.0D-14, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.168838 1 Ca s 31 0.740055 1 Ca px
15 -0.545428 1 Ca s 8 -0.347798 1 Ca s
46 0.220871 1 Ca dxx 65 -0.194690 2 O s
61 -0.189639 2 O s 5 -0.177649 1 Ca s
49 -0.148144 1 Ca dyy 51 -0.146217 1 Ca dzz
Vector 24 Occ=0.000000D+00 E=-9.489128D-02
MO Center= 9.7D-01, 4.8D-14, 4.0D-14, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.861693 1 Ca s 7 -0.687363 1 Ca s
65 -0.615456 2 O s 28 0.587566 1 Ca px
15 0.521545 1 Ca s 31 0.455303 1 Ca px
46 0.381730 1 Ca dxx 34 0.178199 1 Ca dxx
40 0.177369 1 Ca dxx 66 0.126217 2 O px
Vector 25 Occ=0.000000D+00 E=-6.687729D-02
MO Center= -6.1D-01, -8.3D-15, -4.6D-14, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 -0.732467 1 Ca pz 18 0.713503 1 Ca pz
33 0.426296 1 Ca pz 29 -0.122666 1 Ca py
17 0.119485 1 Ca py 24 0.106970 1 Ca pz
42 -0.082204 1 Ca dxz 36 -0.076419 1 Ca dxz
32 0.071393 1 Ca py 48 -0.055486 1 Ca dxz
Vector 26 Occ=0.000000D+00 E=-6.623560D-02
MO Center= -5.6D-01, -9.1D-14, 1.5D-14, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -0.729802 1 Ca py 17 0.721731 1 Ca py
32 0.406349 1 Ca py 30 0.122216 1 Ca pz
18 -0.120872 1 Ca pz 67 0.100197 2 O py
23 0.098999 1 Ca py 47 -0.098555 1 Ca dxy
41 -0.094413 1 Ca dxy 35 -0.092983 1 Ca dxy
Vector 27 Occ=0.000000D+00 E=-4.678575D-02
MO Center= -8.7D-01, 1.2D-14, -2.3D-15, r^2= 6.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.470440 1 Ca px 7 -1.141461 1 Ca s
31 -1.034150 1 Ca px 8 0.572693 1 Ca s
65 0.307133 2 O s 28 -0.273198 1 Ca px
5 0.165895 1 Ca s 51 0.159115 1 Ca dzz
61 0.159538 2 O s 49 0.156183 1 Ca dyy
Vector 28 Occ=0.000000D+00 E=-3.388678D-02
MO Center= -4.4D-01, 2.3D-13, -4.1D-13, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.354545 1 Ca s 7 -2.557838 1 Ca s
15 -1.631308 1 Ca s 28 0.882060 1 Ca px
65 -0.681406 2 O s 31 -0.473543 1 Ca px
46 0.402139 1 Ca dxx 5 0.320164 1 Ca s
40 0.240422 1 Ca dxx 66 0.195816 2 O px
Vector 29 Occ=0.000000D+00 E=-2.427069D-02
MO Center= -6.4D-01, 6.5D-14, 3.4D-13, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.075222 1 Ca pz 18 -1.555900 1 Ca pz
30 -1.043749 1 Ca pz 32 0.399542 1 Ca py
17 -0.299499 1 Ca py 29 -0.201039 1 Ca py
24 0.117509 1 Ca pz 42 -0.055894 1 Ca dxz
36 -0.050855 1 Ca dxz 14 -0.047905 1 Ca pz
Vector 30 Occ=0.000000D+00 E=-2.413415D-02
MO Center= -6.1D-01, -2.4D-13, 4.6D-14, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.072639 1 Ca py 17 -1.551419 1 Ca py
29 -1.045884 1 Ca py 33 -0.399184 1 Ca pz
18 0.298857 1 Ca pz 30 0.201343 1 Ca pz
23 0.112780 1 Ca py 41 -0.057069 1 Ca dxy
35 -0.055362 1 Ca dxy 67 0.051219 2 O py
Vector 31 Occ=0.000000D+00 E= 1.581571D-02
MO Center= 2.5D-01, -9.0D-16, -8.3D-15, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.313490 1 Ca s 28 2.189262 1 Ca px
31 -2.017388 1 Ca px 8 -1.404380 1 Ca s
16 1.027619 1 Ca px 66 0.702435 2 O px
65 -0.683236 2 O s 61 -0.587750 2 O s
46 0.398598 1 Ca dxx 15 0.388006 1 Ca s
Vector 32 Occ=0.000000D+00 E= 8.606744D-02
MO Center= 1.1D+00, 1.4D-13, -3.6D-15, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 4.299393 2 O s 61 -2.563350 2 O s
7 -2.100172 1 Ca s 28 -1.649969 1 Ca px
66 -0.801932 2 O px 8 -0.501556 1 Ca s
6 -0.330431 1 Ca s 78 0.280207 2 O dyy
80 0.281508 2 O dzz 57 0.278582 2 O s
Vector 33 Occ=0.000000D+00 E= 8.987231D-02
MO Center= 1.6D+00, -1.4D-13, 2.4D-14, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.429768 2 O py 63 -0.698493 2 O py
29 -0.295957 1 Ca py 32 -0.291273 1 Ca py
68 -0.236002 2 O pz 41 -0.209848 1 Ca dxy
35 -0.176501 1 Ca dxy 59 -0.177125 2 O py
55 -0.168749 2 O py 64 0.115531 2 O pz
Vector 34 Occ=0.000000D+00 E= 9.988088D-02
MO Center= 1.6D+00, -3.5D-15, -2.1D-14, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.445072 2 O pz 64 -0.581223 2 O pz
30 -0.349844 1 Ca pz 42 -0.261380 1 Ca dxz
33 -0.239124 1 Ca pz 67 0.238585 2 O py
36 -0.226390 1 Ca dxz 56 -0.125567 2 O pz
60 -0.109167 2 O pz 63 -0.095735 2 O py
Vector 35 Occ=0.000000D+00 E= 1.473416D-01
MO Center= 1.9D+00, 1.1D-15, 7.0D-16, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 3.128183 2 O s 66 -2.957039 2 O px
28 -2.180272 1 Ca px 61 -1.318620 2 O s
7 -1.262662 1 Ca s 31 0.766033 1 Ca px
62 0.629839 2 O px 46 -0.585014 1 Ca dxx
51 -0.438099 1 Ca dzz 49 -0.429508 1 Ca dyy
Vector 36 Occ=0.000000D+00 E= 2.083728D-01
MO Center= -6.5D-01, -1.8D-15, -4.0D-15, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.794075 1 Ca dyy 51 -0.664170 1 Ca dzz
50 -0.497670 1 Ca dyz 45 0.452518 1 Ca dzz
43 -0.449255 1 Ca dyy 37 -0.334197 1 Ca dyy
39 0.330960 1 Ca dzz 44 0.307757 1 Ca dyz
7 -0.236424 1 Ca s 38 0.227016 1 Ca dyz
Vector 37 Occ=0.000000D+00 E= 2.108348D-01
MO Center= -6.5D-01, 1.7D-15, -1.1D-15, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.462824 1 Ca dyz 44 -0.898405 1 Ca dyz
38 -0.664184 1 Ca dyz 49 0.249618 1 Ca dyy
51 -0.249628 1 Ca dzz 43 -0.153312 1 Ca dyy
45 0.153304 1 Ca dzz 37 -0.113340 1 Ca dyy
39 0.113328 1 Ca dzz
Vector 38 Occ=0.000000D+00 E= 2.711644D-01
MO Center= -3.8D-01, 6.3D-15, -9.4D-16, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.882587 1 Ca dxy 41 -0.887785 1 Ca dxy
67 -0.668643 2 O py 35 -0.656242 1 Ca dxy
48 -0.313182 1 Ca dxz 29 0.293814 1 Ca py
42 0.147688 1 Ca dxz 68 0.111242 2 O pz
36 0.109168 1 Ca dxz 32 0.090641 1 Ca py
Vector 39 Occ=0.000000D+00 E= 2.810128D-01
MO Center= -3.1D-01, -2.2D-16, -6.4D-16, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.889793 1 Ca dxz 42 -0.865324 1 Ca dxz
68 -0.723482 2 O pz 36 -0.647886 1 Ca dxz
47 0.314379 1 Ca dxy 30 0.312577 1 Ca pz
41 -0.143953 1 Ca dxy 67 -0.120348 2 O py
35 -0.107782 1 Ca dxy 33 0.093503 1 Ca pz
Vector 40 Occ=0.000000D+00 E= 3.299762D-01
MO Center= -1.3D+00, -1.4D-15, -4.0D-15, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 3.686190 2 O s 28 -3.290689 1 Ca px
46 -3.239006 1 Ca dxx 7 1.972538 1 Ca s
66 -1.676399 2 O px 8 -1.545337 1 Ca s
6 1.314440 1 Ca s 43 -0.939608 1 Ca dyy
45 -0.941300 1 Ca dzz 5 -0.820601 1 Ca s
Vector 41 Occ=0.000000D+00 E= 5.235285D-01
MO Center= -6.6D-01, 5.9D-14, -9.0D-15, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.861829 1 Ca py 23 -1.219639 1 Ca py
29 -1.129805 1 Ca py 32 0.703676 1 Ca py
27 -0.311387 1 Ca pz 17 -0.301579 1 Ca py
13 0.207278 1 Ca py 24 0.203982 1 Ca pz
30 0.188958 1 Ca pz 33 -0.117689 1 Ca pz
Vector 42 Occ=0.000000D+00 E= 5.285150D-01
MO Center= -6.6D-01, -3.2D-14, -1.8D-13, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.860976 1 Ca pz 24 -1.216086 1 Ca pz
30 -1.137188 1 Ca pz 33 0.706651 1 Ca pz
26 0.311243 1 Ca py 18 -0.302539 1 Ca pz
14 0.206398 1 Ca pz 23 -0.203387 1 Ca py
29 -0.190191 1 Ca py 48 -0.139931 1 Ca dxz
Vector 43 Occ=0.000000D+00 E= 5.543821D-01
MO Center= -3.4D-01, -2.3D-14, 1.7D-13, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 26.533283 1 Ca s 49 -7.604270 1 Ca dyy
51 -7.614538 1 Ca dzz 46 -7.228654 1 Ca dxx
8 -6.143052 1 Ca s 5 -4.350603 1 Ca s
6 4.172763 1 Ca s 40 -3.553461 1 Ca dxx
43 -3.531180 1 Ca dyy 45 -3.528329 1 Ca dzz
Vector 44 Occ=0.000000D+00 E= 5.761699D-01
MO Center= -4.9D-02, -4.7D-16, 3.3D-16, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.583326 1 Ca s 65 -2.497523 2 O s
51 -2.197851 1 Ca dzz 49 -2.181553 1 Ca dyy
25 1.577054 1 Ca px 8 -1.194627 1 Ca s
66 1.160216 2 O px 61 1.087283 2 O s
22 -1.021282 1 Ca px 46 -0.945292 1 Ca dxx
Vector 45 Occ=0.000000D+00 E= 7.581690D-01
MO Center= -6.3D-01, 6.3D-17, 2.6D-14, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.110596 1 Ca s 7 7.203160 1 Ca s
5 -3.337617 1 Ca s 40 -3.047319 1 Ca dxx
43 -3.013142 1 Ca dyy 45 -3.013025 1 Ca dzz
8 -2.450609 1 Ca s 61 -2.131569 2 O s
49 -1.429465 1 Ca dyy 51 -1.417350 1 Ca dzz
Vector 46 Occ=0.000000D+00 E= 8.524585D-01
MO Center= 1.5D+00, 2.5D-15, 5.5D-15, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 6.268950 2 O s 65 -3.416547 2 O s
6 2.819241 1 Ca s 57 -2.288633 2 O s
7 2.055576 1 Ca s 75 -1.176439 2 O dxx
78 -1.107785 2 O dyy 80 -1.110359 2 O dzz
5 -1.062696 1 Ca s 40 -1.004304 1 Ca dxx
Vector 47 Occ=0.000000D+00 E= 9.792197D-01
MO Center= 1.6D+00, -2.8D-15, 1.6D-16, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.629206 2 O py 59 -0.908663 2 O py
67 -0.821065 2 O py 55 -0.262243 2 O py
64 -0.169033 2 O pz 32 0.130296 1 Ca py
35 -0.115015 1 Ca dxy 26 -0.101232 1 Ca py
47 -0.101672 1 Ca dxy 60 0.097697 2 O pz
Vector 48 Occ=0.000000D+00 E= 9.799022D-01
MO Center= 1.6D+00, -3.2D-16, -6.5D-15, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.651036 2 O pz 60 -0.866858 2 O pz
68 -0.827829 2 O pz 56 -0.262916 2 O pz
63 0.174084 2 O py 33 0.134931 1 Ca pz
48 -0.118144 1 Ca dxz 36 -0.112292 1 Ca dxz
27 -0.099352 1 Ca pz 77 -0.096631 2 O dxz
Vector 49 Occ=0.000000D+00 E= 1.113882D+00
MO Center= 1.4D+00, -8.8D-17, 1.3D-15, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.326252 1 Ca s 6 3.448369 1 Ca s
62 -1.852963 2 O px 5 -1.782070 1 Ca s
46 -1.681713 1 Ca dxx 43 -1.561658 1 Ca dyy
45 -1.561157 1 Ca dzz 40 -1.511027 1 Ca dxx
8 -1.468548 1 Ca s 49 -1.428904 1 Ca dyy
Vector 50 Occ=0.000000D+00 E= 1.444051D+00
MO Center= 1.6D+00, -2.1D-16, -4.8D-16, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.641348 2 O dyz 78 0.281178 2 O dyy
80 -0.281274 2 O dzz 38 0.088736 1 Ca dyz
50 -0.078556 1 Ca dyz 44 -0.055143 1 Ca dyz
Vector 51 Occ=0.000000D+00 E= 1.455054D+00
MO Center= 1.6D+00, -2.7D-16, -4.0D-17, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -0.849854 2 O dzz 78 0.791063 2 O dyy
79 -0.562315 2 O dyz 65 0.109927 2 O s
7 -0.105557 1 Ca s 51 0.068794 1 Ca dzz
43 -0.057772 1 Ca dyy 6 0.057428 1 Ca s
37 0.055654 1 Ca dyy 28 -0.054320 1 Ca px
Vector 52 Occ=0.000000D+00 E= 1.478023D+00
MO Center= 1.6D+00, -2.3D-16, 7.4D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.742559 2 O dxy 47 0.451932 1 Ca dxy
77 -0.290468 2 O dxz 67 -0.238601 2 O py
41 -0.157122 1 Ca dxy 29 0.121293 1 Ca py
63 0.106543 2 O py 26 0.087507 1 Ca py
48 -0.075335 1 Ca dxz 35 0.068565 1 Ca dxy
Vector 53 Occ=0.000000D+00 E= 1.483526D+00
MO Center= 1.6D+00, -1.9D-16, 2.9D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.741778 2 O dxz 48 0.460464 1 Ca dxz
76 0.290341 2 O dxy 68 -0.246539 2 O pz
42 -0.155921 1 Ca dxz 30 0.125434 1 Ca pz
64 0.113886 2 O pz 27 0.088358 1 Ca pz
47 0.076753 1 Ca dxy 36 0.066740 1 Ca dxz
Vector 54 Occ=0.000000D+00 E= 1.576269D+00
MO Center= 9.6D-01, 8.7D-17, -2.8D-16, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.868481 1 Ca s 65 -2.218191 2 O s
28 1.191644 1 Ca px 66 1.068735 2 O px
75 -1.047162 2 O dxx 49 -0.757275 1 Ca dyy
51 -0.753505 1 Ca dzz 61 0.712828 2 O s
25 0.680311 1 Ca px 40 -0.603386 1 Ca dxx
Vector 55 Occ=0.000000D+00 E= 1.850061D+00
MO Center= -6.5D-01, -6.5D-16, -2.2D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.094130 1 Ca dzz 43 -1.087863 1 Ca dyy
37 0.995420 1 Ca dyy 39 -0.993276 1 Ca dzz
44 0.686280 1 Ca dyz 38 -0.625490 1 Ca dyz
51 -0.352000 1 Ca dzz 49 0.339721 1 Ca dyy
50 -0.217534 1 Ca dyz 80 0.046451 2 O dzz
Vector 56 Occ=0.000000D+00 E= 1.850369D+00
MO Center= -6.5D-01, 8.1D-16, -8.5D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -2.182453 1 Ca dyz 38 1.988674 1 Ca dyz
50 0.692844 1 Ca dyz 43 -0.343296 1 Ca dyy
45 0.343146 1 Ca dzz 37 0.312717 1 Ca dyy
39 -0.312771 1 Ca dzz 49 0.109129 1 Ca dyy
51 -0.108815 1 Ca dzz 79 -0.085309 2 O dyz
Vector 57 Occ=0.000000D+00 E= 1.887867D+00
MO Center= -6.2D-01, 2.4D-17, 1.8D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.303792 1 Ca dxy 35 -2.054501 1 Ca dxy
47 -0.864768 1 Ca dxy 42 -0.382599 1 Ca dxz
36 0.341199 1 Ca dxz 67 0.217039 2 O py
48 0.143613 1 Ca dxz 29 -0.097780 1 Ca py
63 -0.081440 2 O py 26 0.041569 1 Ca py
Vector 58 Occ=0.000000D+00 E= 1.891730D+00
MO Center= -6.2D-01, 1.1D-16, -2.9D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.306121 1 Ca dxz 36 -2.052923 1 Ca dxz
48 -0.870776 1 Ca dxz 41 0.382987 1 Ca dxy
35 -0.340936 1 Ca dxy 68 0.217770 2 O pz
47 -0.144615 1 Ca dxy 30 -0.102368 1 Ca pz
64 -0.079502 2 O pz 27 0.045569 1 Ca pz
Vector 59 Occ=0.000000D+00 E= 2.146809D+00
MO Center= -1.4D-01, 8.4D-17, -1.2D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.357235 1 Ca s 40 -1.657727 1 Ca dxx
65 -1.190716 2 O s 34 1.084115 1 Ca dxx
61 0.968300 2 O s 28 0.786042 1 Ca px
49 -0.757687 1 Ca dyy 51 -0.760474 1 Ca dzz
66 0.605663 2 O px 39 -0.521277 1 Ca dzz
Vector 60 Occ=0.000000D+00 E= 2.873799D+00
MO Center= 1.6D+00, -7.0D-18, 7.0D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 6.712479 2 O s 78 -2.280959 2 O dyy
80 -2.278448 2 O dzz 75 -2.198790 2 O dxx
65 -2.126254 2 O s 7 0.904848 1 Ca s
6 0.713466 1 Ca s 57 -0.688455 2 O s
66 0.437454 2 O px 40 -0.420402 1 Ca dxx
Vector 61 Occ=0.000000D+00 E= 3.818046D+00
MO Center= -7.8D-01, 1.8D-14, 2.4D-13, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 24.601744 1 Ca s 5 -13.352905 1 Ca s
40 -6.029278 1 Ca dxx 43 -5.852840 1 Ca dyy
45 -5.853831 1 Ca dzz 7 3.105051 1 Ca s
37 -1.648926 1 Ca dyy 39 -1.648324 1 Ca dzz
4 1.565848 1 Ca s 34 -1.552160 1 Ca dxx
Vector 62 Occ=0.000000D+00 E= 3.923636D+00
MO Center= -6.5D-01, 2.1D-14, -3.4D-15, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.451993 1 Ca py 20 -2.113783 1 Ca py
26 -1.226212 1 Ca py 13 0.625894 1 Ca py
24 -0.411469 1 Ca pz 29 0.396811 1 Ca py
21 0.354714 1 Ca pz 32 -0.218734 1 Ca py
27 0.205770 1 Ca pz 14 -0.105031 1 Ca pz
Vector 63 Occ=0.000000D+00 E= 3.925366D+00
MO Center= -6.5D-01, -3.7D-14, -2.2D-13, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.452340 1 Ca pz 21 -2.113701 1 Ca pz
27 -1.226696 1 Ca pz 14 0.625786 1 Ca pz
23 0.411528 1 Ca py 30 0.396944 1 Ca pz
20 -0.354700 1 Ca py 33 -0.218856 1 Ca pz
26 -0.205853 1 Ca py 13 0.105013 1 Ca py
Vector 64 Occ=0.000000D+00 E= 4.052838D+00
MO Center= -4.7D-01, -1.7D-15, -1.0D-14, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.473022 1 Ca s 5 -3.038113 1 Ca s
22 2.586891 1 Ca px 19 -2.123366 1 Ca px
25 -1.455845 1 Ca px 40 -1.405337 1 Ca dxx
43 -1.307030 1 Ca dyy 45 -1.307470 1 Ca dzz
12 0.616073 1 Ca px 7 0.517930 1 Ca s
Vector 65 Occ=0.000000D+00 E= 4.968799D+00
MO Center= 1.6D+00, -1.5D-16, -5.1D-16, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.496333 2 O pz 56 -1.258806 2 O pz
64 -0.851493 2 O pz 68 0.345275 2 O pz
59 0.257141 2 O py 55 -0.216402 2 O py
63 -0.146287 2 O py 42 0.060536 1 Ca dxz
67 0.059326 2 O py 33 -0.056405 1 Ca pz
Vector 66 Occ=0.000000D+00 E= 4.976162D+00
MO Center= 1.6D+00, -1.5D-17, -3.8D-17, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.481348 2 O py 55 -1.264665 2 O py
63 -0.834918 2 O py 67 0.339613 2 O py
60 -0.254695 2 O pz 56 0.217360 2 O pz
64 0.143591 2 O pz 41 0.059462 1 Ca dxy
68 -0.058400 2 O pz 32 -0.055450 1 Ca py
Vector 67 Occ=0.000000D+00 E= 5.072661D+00
MO Center= 1.6D+00, -8.7D-17, -6.5D-17, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.793634 1 Ca s 58 1.602029 2 O px
6 1.395524 1 Ca s 54 -1.283992 2 O px
62 -1.096985 2 O px 5 -0.818703 1 Ca s
61 0.777549 2 O s 40 -0.661431 1 Ca dxx
66 0.582562 2 O px 46 -0.467171 1 Ca dxx
Vector 68 Occ=0.000000D+00 E= 6.670453D+00
MO Center= 1.6D+00, -6.4D-19, 7.5D-17, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.927843 2 O dxz 77 -0.907920 2 O dxz
70 0.319938 2 O dxy 76 -0.150674 2 O dxy
48 -0.142155 1 Ca dxz 24 0.067255 1 Ca pz
68 0.064605 2 O pz 27 -0.048995 1 Ca pz
21 -0.040853 1 Ca pz 30 -0.038030 1 Ca pz
Vector 69 Occ=0.000000D+00 E= 6.685420D+00
MO Center= 1.6D+00, 2.0D-16, 4.4D-17, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.065134 2 O dzz 72 -0.844243 2 O dyy
80 -0.485616 2 O dzz 78 0.380626 2 O dyy
6 0.230883 1 Ca s 69 -0.202801 2 O dxx
5 -0.153901 1 Ca s 73 0.154172 2 O dyz
75 0.118474 2 O dxx 65 0.087183 2 O s
Vector 70 Occ=0.000000D+00 E= 6.686342D+00
MO Center= 1.6D+00, -4.2D-17, 1.6D-17, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.938838 2 O dyz 79 -0.883649 2 O dyz
72 0.115059 2 O dyy 6 0.059040 1 Ca s
74 -0.058672 2 O dzz 78 -0.053665 2 O dyy
69 -0.051975 2 O dxx 50 0.039742 1 Ca dyz
5 -0.039365 1 Ca s 75 0.030236 2 O dxx
Vector 71 Occ=0.000000D+00 E= 6.711115D+00
MO Center= 1.6D+00, -1.7D-16, 3.7D-17, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.927852 2 O dxy 76 -0.907596 2 O dxy
71 -0.319940 2 O dxz 77 0.150622 2 O dxz
47 -0.142019 1 Ca dxy 23 0.066807 1 Ca py
67 0.063446 2 O py 26 -0.048801 1 Ca py
20 -0.040459 1 Ca py 29 -0.037915 1 Ca py
Vector 72 Occ=0.000000D+00 E= 6.825488D+00
MO Center= 1.6D+00, -3.6D-17, -2.1D-17, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.158844 1 Ca s 69 -1.119654 2 O dxx
5 -0.790560 1 Ca s 72 0.730882 2 O dyy
75 0.533526 2 O dxx 78 -0.447093 2 O dyy
40 -0.424686 1 Ca dxx 7 -0.397941 1 Ca s
65 0.396819 2 O s 74 0.382312 2 O dzz
Vector 73 Occ=0.000000D+00 E= 1.662878D+01
MO Center= -6.5D-01, -9.4D-17, -6.2D-16, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 36.735334 1 Ca s 5 -10.073825 1 Ca s
40 -7.908833 1 Ca dxx 43 -7.828089 1 Ca dyy
45 -7.828156 1 Ca dzz 37 -7.047655 1 Ca dyy
39 -7.047645 1 Ca dzz 34 -7.011721 1 Ca dxx
3 -4.547230 1 Ca s 4 4.262667 1 Ca s
Vector 74 Occ=0.000000D+00 E= 1.717935D+01
MO Center= 1.6D+00, -3.2D-17, 5.5D-17, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 8.069115 2 O s 61 4.682104 2 O s
69 -3.292853 2 O dxx 72 -3.292958 2 O dyy
74 -3.289375 2 O dzz 75 -2.425922 2 O dxx
78 -2.429584 2 O dyy 80 -2.431115 2 O dzz
53 -2.004366 2 O s 65 -1.198312 2 O s
Vector 75 Occ=0.000000D+00 E= 3.211614D+01
MO Center= -6.4D-01, -2.5D-16, 1.9D-15, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 94.254478 1 Ca s 34 -27.642090 1 Ca dxx
37 -27.690731 1 Ca dyy 39 -27.690731 1 Ca dzz
40 -19.146783 1 Ca dxx 43 -19.035785 1 Ca dyy
45 -19.035828 1 Ca dzz 4 -5.397176 1 Ca s
3 -3.855493 1 Ca s 7 3.649420 1 Ca s
Vector 76 Occ=0.000000D+00 E= 6.494613D+01
MO Center= 1.6D+00, 5.4D-18, 1.2D-17, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 5.292727 2 O s 61 4.267942 2 O s
53 -4.173404 2 O s 52 2.679916 2 O s
69 -2.169108 2 O dxx 72 -2.165389 2 O dyy
74 -2.165719 2 O dzz 75 -2.010176 2 O dxx
78 -2.016718 2 O dyy 80 -2.016498 2 O dzz
Vector 77 Occ=0.000000D+00 E= 1.087151D+02
MO Center= -6.5D-01, 2.2D-17, 1.3D-17, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.102625 1 Ca py 13 -0.759019 1 Ca py
20 0.612422 1 Ca py 23 -0.440684 1 Ca py
11 -0.190715 1 Ca pz 26 0.191481 1 Ca py
14 0.131283 1 Ca pz 21 -0.105927 1 Ca pz
24 0.076223 1 Ca pz 29 -0.062377 1 Ca py
Vector 78 Occ=0.000000D+00 E= 1.087151D+02
MO Center= -6.5D-01, 4.9D-18, 3.9D-17, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.102624 1 Ca pz 14 -0.759023 1 Ca pz
21 0.612428 1 Ca pz 24 -0.440691 1 Ca pz
10 0.190715 1 Ca py 27 0.191485 1 Ca pz
13 -0.131284 1 Ca py 20 0.105928 1 Ca py
23 -0.076224 1 Ca py 30 -0.062378 1 Ca pz
Vector 79 Occ=0.000000D+00 E= 1.088010D+02
MO Center= -6.5D-01, -1.5D-19, 2.2D-17, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.119300 1 Ca px 12 -0.772733 1 Ca px
19 0.633837 1 Ca px 22 -0.476583 1 Ca px
6 -0.326523 1 Ca s 25 0.230110 1 Ca px
37 0.078697 1 Ca dyy 39 0.078697 1 Ca dzz
34 0.075131 1 Ca dxx 40 0.072216 1 Ca dxx
Vector 80 Occ=0.000000D+00 E= 3.396853D+02
MO Center= -6.5D-01, -8.1D-19, 1.4D-16, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 22.672477 1 Ca s 34 -7.221911 1 Ca dxx
37 -7.231129 1 Ca dyy 39 -7.231129 1 Ca dzz
40 -4.546258 1 Ca dxx 43 -4.524904 1 Ca dyy
45 -4.524904 1 Ca dzz 4 -2.738251 1 Ca s
5 2.500074 1 Ca s 2 -2.028517 1 Ca s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 15 12 13 14 16 17 19 18 20
overlap 0.999 0.808 0.998 0.998 0.996 0.961 0.999 1.000 0.860 0.860
alpha 21 22 23 24 25 26 27 28 29 30
beta 22 21 24 23 26 25 27 28 30 29
overlap 0.828 0.997 0.940 0.939 0.996 0.999 0.997 0.996 0.999 0.999
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 33 34 32 35 37 36 39 38 40
overlap 0.998 0.964 0.999 0.990 0.991 1.000 0.999 1.000 0.999 0.999
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 51
overlap 1.000 1.000 0.993 0.992 0.999 0.999 0.994 0.998 1.000 0.988
alpha 51 52 53 54 55 56 57 58 59 60
beta 50 52 53 54 56 55 57 58 59 60
overlap 1.000 1.000 1.000 0.988 0.984 0.984 1.000 1.000 1.000 1.000
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 66 65 67 69 70 71
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.909 0.970 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 68 72 73 74 75 76 77 78 79 80
overlap 1.000 0.937 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7588 (Exact = 0.7500)
center of mass
--------------
x = 0.00054375 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 212.602122551748 0.000000000000
0.000000000000 0.000000000000 212.602122551748
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -14.000000 -13.000000 28.000000
1 1 0 0 -3.998160 -3.584702 -0.413458 0.000000
1 0 1 0 -0.000000 0.000000 -0.000000 0.000000
1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 2 0 0 -13.441735 -64.769191 -55.026199 106.353656
2 1 1 0 0.000000 0.000000 0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -10.130804 -5.687702 -4.443102 0.000000
2 0 1 1 -0.208969 -0.013412 -0.195557 0.000000
2 0 0 2 -11.350836 -5.766074 -5.584762 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 27
Alpha electrons : 14
Beta electrons : 13
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 80
number of shells: 31
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ca 1.80 112 19.0 590
O 0.60 49 12.0 434
Grid pruning is: on
Number of quadrature shells: 161
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=m06-2x formula=Ca1O1 charge=1 mult=2
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ca -1.232614 0.000000 0.000000 -0.054209 -0.000000 -0.000000
2 O 3.081536 0.000000 0.000000 0.054209 0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.72 |
----------------------------------------
| WALL | 0.01 | 0.88 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -752.50013925 0.0D+00 0.05421 0.05421 0.00000 0.00000 14.7
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 2.28295 0.05421
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Ca1O1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ca 6-311++G(2d,2p) 20 51 9s8p3d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 27
Alpha electrons : 14
Beta electrons : 13
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 80
number of shells: 31
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ca 1.80 112 19.0 590
O 0.60 49 12.0 434
Grid pruning is: on
Number of quadrature shells: 161
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: ovcb theory=dft xc=m06-2x formula=Ca1O1 charge=1 mult=2
Time after variat. SCF: 15.9
Time prior to 1st pass: 16.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255792
Stack Space remaining (MW): 62.26 62258404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -752.5059836466 -7.91D+02 2.72D-04 2.82D-04 16.8
3.40D-04 2.80D-04
d= 0,ls=0.0,diis 2 -752.5062185180 -2.35D-04 1.03D-04 1.06D-04 17.5
9.29D-05 6.94D-05
d= 0,ls=0.0,diis 3 -752.5062460509 -2.75D-05 5.11D-05 3.73D-05 18.2
8.45D-05 3.71D-05
d= 0,ls=0.0,diis 4 -752.5062641458 -1.81D-05 2.20D-05 1.98D-06 18.9
3.19D-05 9.45D-07
d= 0,ls=0.0,diis 5 -752.5062659985 -1.85D-06 5.96D-06 5.16D-08 19.6
1.72D-05 1.22D-07
d= 0,ls=0.0,diis 6 -752.5062662157 -2.17D-07 1.90D-06 1.19D-08 20.4
6.57D-06 1.13D-08
Total DFT energy = -752.506266215697
One electron energy = -1101.373518183759
Coulomb energy = 355.185639467858
Exchange-Corr. energy = -44.465879306169
Nuclear repulsion energy = 38.147491806373
Numeric. integr. density = 27.000004835384
Total iterative time = 4.4s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.469948D+02
MO Center= -6.2D-01, 2.4D-20, 1.5D-17, r^2= 2.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.684973 1 Ca s 1 0.384340 1 Ca s
3 0.033406 1 Ca s 6 0.026836 1 Ca s
Vector 2 Occ=1.000000D+00 E=-1.977470D+01
MO Center= 1.6D+00, -6.5D-19, 6.3D-17, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.553884 2 O s 53 0.464375 2 O s
Vector 3 Occ=1.000000D+00 E=-1.610417D+01
MO Center= -6.2D-01, -2.2D-16, 2.5D-16, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.569949 1 Ca s 3 0.526399 1 Ca s
2 -0.341118 1 Ca s 1 -0.121094 1 Ca s
6 -0.098680 1 Ca s 5 0.090101 1 Ca s
Vector 4 Occ=1.000000D+00 E=-1.321860D+01
MO Center= -6.2D-01, 4.3D-16, -4.5D-17, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.904934 1 Ca py 14 -0.151246 1 Ca pz
10 0.095003 1 Ca py 20 0.076161 1 Ca py
Vector 5 Occ=1.000000D+00 E=-1.321806D+01
MO Center= -6.2D-01, -1.7D-17, -4.9D-17, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.904952 1 Ca pz 13 0.151249 1 Ca py
11 0.095006 1 Ca pz 21 0.076121 1 Ca pz
Vector 6 Occ=1.000000D+00 E=-1.321745D+01
MO Center= -6.2D-01, -3.7D-16, -1.3D-18, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.917553 1 Ca px 9 0.096335 1 Ca px
19 0.077156 1 Ca px
Vector 7 Occ=1.000000D+00 E=-2.203524D+00
MO Center= -6.3D-01, 2.7D-15, -3.6D-16, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.596625 1 Ca s 6 0.594778 1 Ca s
4 -0.469194 1 Ca s 3 -0.267385 1 Ca s
2 0.127640 1 Ca s 1 0.042526 1 Ca s
43 0.026305 1 Ca dyy 45 0.025465 1 Ca dzz
Vector 8 Occ=1.000000D+00 E=-1.441371D+00
MO Center= -6.3D-01, 4.2D-16, -1.8D-16, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.592860 1 Ca py 13 -0.329812 1 Ca py
20 0.278464 1 Ca py 26 0.275510 1 Ca py
24 -0.099099 1 Ca pz 14 0.055129 1 Ca pz
21 -0.046546 1 Ca pz 27 -0.046052 1 Ca pz
10 -0.031690 1 Ca py
Vector 9 Occ=1.000000D+00 E=-1.439122D+00
MO Center= -6.3D-01, -1.3D-16, 3.8D-16, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.592820 1 Ca pz 14 -0.329909 1 Ca pz
21 0.278737 1 Ca pz 27 0.275224 1 Ca pz
23 0.099092 1 Ca py 13 -0.055146 1 Ca py
20 0.046592 1 Ca py 26 0.046005 1 Ca py
11 -0.031699 1 Ca pz
Vector 10 Occ=1.000000D+00 E=-1.433457D+00
MO Center= -5.9D-01, -1.7D-15, 1.9D-15, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.590763 1 Ca px 12 -0.331053 1 Ca px
19 0.281456 1 Ca px 25 0.275746 1 Ca px
57 0.063877 2 O s 9 -0.031800 1 Ca px
61 0.031595 2 O s
Vector 11 Occ=1.000000D+00 E=-1.155577D+00
MO Center= 1.5D+00, 6.9D-16, -1.2D-16, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.572864 2 O s 61 0.469483 2 O s
53 -0.195240 2 O s 52 -0.125957 2 O s
22 -0.105842 1 Ca px 6 -0.070421 1 Ca s
7 0.070453 1 Ca s 12 0.054700 1 Ca px
19 -0.047775 1 Ca px 62 -0.047161 2 O px
Vector 12 Occ=1.000000D+00 E=-5.778864D-01
MO Center= 1.5D+00, -3.5D-16, -4.4D-17, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.435130 2 O py 63 0.411017 2 O py
55 0.300934 2 O py 47 0.113696 1 Ca dxy
60 -0.072787 2 O pz 64 -0.068753 2 O pz
41 0.062076 1 Ca dxy 35 0.054759 1 Ca dxy
56 -0.050339 2 O pz 29 0.043312 1 Ca py
Vector 13 Occ=1.000000D+00 E=-5.351756D-01
MO Center= 1.5D+00, -6.9D-16, 1.3D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.420074 2 O px 58 0.411716 2 O px
7 -0.359127 1 Ca s 54 0.286600 2 O px
6 0.197535 1 Ca s 65 0.189659 2 O s
28 -0.125459 1 Ca px 57 0.119280 2 O s
40 -0.098714 1 Ca dxx 22 0.098087 1 Ca px
Vector 14 Occ=1.000000D+00 E=-5.177548D-01
MO Center= 1.5D+00, -1.9D-16, -1.4D-15, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.419403 2 O pz 64 0.406336 2 O pz
56 0.290140 2 O pz 48 0.153192 1 Ca dxz
42 0.084420 1 Ca dxz 36 0.076551 1 Ca dxz
59 0.070157 2 O py 63 0.067973 2 O py
68 0.058276 2 O pz 30 0.057964 1 Ca pz
Vector 15 Occ=0.000000D+00 E=-2.702453D-01
MO Center= -1.3D+00, -2.6D-14, -2.8D-15, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.593845 1 Ca s 28 -0.365986 1 Ca px
8 0.325122 1 Ca s 6 -0.275205 1 Ca s
5 -0.199969 1 Ca s 4 0.127698 1 Ca s
51 0.117832 1 Ca dzz 49 0.103391 1 Ca dyy
22 0.093407 1 Ca px 3 0.065246 1 Ca s
Vector 16 Occ=0.000000D+00 E=-1.991471D-01
MO Center= -1.2D+00, 9.1D-15, 7.6D-15, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.738820 1 Ca dxy 29 -0.669319 1 Ca py
35 0.376678 1 Ca dxy 41 0.352162 1 Ca dxy
32 -0.157599 1 Ca py 23 0.146095 1 Ca py
48 -0.122890 1 Ca dxz 30 0.111282 1 Ca pz
67 0.083012 2 O py 63 -0.071757 2 O py
Vector 17 Occ=0.000000D+00 E=-1.985440D-01
MO Center= -1.2D+00, 1.3D-15, -4.2D-14, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 -0.714799 1 Ca dxz 30 0.695250 1 Ca pz
36 -0.362901 1 Ca dxz 42 -0.337290 1 Ca dxz
24 -0.150923 1 Ca pz 33 0.150207 1 Ca pz
47 -0.118867 1 Ca dxy 29 0.115663 1 Ca py
68 -0.083659 2 O pz 64 0.072378 2 O pz
Vector 18 Occ=0.000000D+00 E=-1.917445D-01
MO Center= -6.2D-01, -3.3D-15, 1.7D-14, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.000955 1 Ca dyz 38 0.560551 1 Ca dyz
44 0.547374 1 Ca dyz 51 -0.184180 1 Ca dzz
49 0.182469 1 Ca dyy 39 -0.103125 1 Ca dzz
37 0.102203 1 Ca dyy 45 -0.100580 1 Ca dzz
43 0.099920 1 Ca dyy
Vector 19 Occ=0.000000D+00 E=-1.915882D-01
MO Center= -6.5D-01, 7.6D-15, 6.9D-14, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.531960 1 Ca dzz 49 -0.444716 1 Ca dyy
50 0.358799 1 Ca dyz 39 0.297353 1 Ca dzz
45 0.284164 1 Ca dzz 37 -0.249589 1 Ca dyy
43 -0.249732 1 Ca dyy 38 0.200931 1 Ca dyz
44 0.196141 1 Ca dyz 28 0.162588 1 Ca px
Vector 20 Occ=0.000000D+00 E=-1.888859D-01
MO Center= -1.1D+00, -1.7D-14, -9.9D-15, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.669490 1 Ca px 46 -0.553009 1 Ca dxx
7 0.530311 1 Ca s 65 -0.457317 2 O s
61 0.330140 2 O s 49 0.261813 1 Ca dyy
40 -0.253042 1 Ca dxx 34 -0.244564 1 Ca dxx
31 0.183254 1 Ca px 37 0.178441 1 Ca dyy
Vector 21 Occ=0.000000D+00 E=-1.477917D-01
MO Center= -2.9D-01, 4.0D-14, -3.1D-14, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.752685 1 Ca dxy 29 0.511797 1 Ca py
35 0.482478 1 Ca dxy 41 0.482826 1 Ca dxy
32 0.349473 1 Ca py 63 -0.136696 2 O py
67 -0.130492 2 O py 48 -0.126285 1 Ca dxz
59 -0.111121 2 O py 23 -0.091455 1 Ca py
Vector 22 Occ=0.000000D+00 E=-1.446983D-01
MO Center= -2.6D-01, -1.2D-15, 1.5D-14, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.780188 1 Ca dxz 30 0.512327 1 Ca pz
36 0.493179 1 Ca dxz 42 0.485997 1 Ca dxz
33 0.326416 1 Ca pz 64 -0.166875 2 O pz
68 -0.142483 2 O pz 47 0.130848 1 Ca dxy
60 -0.123372 2 O pz 56 -0.088909 2 O pz
Vector 23 Occ=0.000000D+00 E=-9.367311D-02
MO Center= -8.3D-01, 1.4D-14, -6.3D-14, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.051330 1 Ca s 8 -0.894221 1 Ca s
15 -0.738436 1 Ca s 28 -0.565724 1 Ca px
65 0.511319 2 O s 46 -0.210994 1 Ca dxx
5 -0.146653 1 Ca s 40 -0.119239 1 Ca dxx
66 -0.101076 2 O px 34 -0.098020 1 Ca dxx
Vector 24 Occ=0.000000D+00 E=-9.021735D-02
MO Center= -1.2D+00, 8.4D-15, 1.2D-14, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.849744 1 Ca px 7 0.623115 1 Ca s
65 -0.575709 2 O s 46 0.385111 1 Ca dxx
8 0.261820 1 Ca s 15 -0.244420 1 Ca s
28 0.242591 1 Ca px 51 -0.197302 1 Ca dzz
49 -0.194807 1 Ca dyy 61 -0.185464 2 O s
Vector 25 Occ=0.000000D+00 E=-6.580953D-02
MO Center= -5.8D-01, -2.6D-14, 4.3D-15, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.737272 1 Ca py 29 -0.706421 1 Ca py
32 0.401557 1 Ca py 18 -0.117065 1 Ca pz
30 0.112795 1 Ca pz 23 0.101665 1 Ca py
41 -0.085420 1 Ca dxy 35 -0.078166 1 Ca dxy
33 -0.064382 1 Ca pz 47 -0.062633 1 Ca dxy
Vector 26 Occ=0.000000D+00 E=-6.528227D-02
MO Center= -5.8D-01, 5.2D-15, 3.5D-14, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.748902 1 Ca pz 30 -0.691068 1 Ca pz
33 0.389147 1 Ca pz 17 0.119611 1 Ca py
29 -0.109742 1 Ca py 24 0.097319 1 Ca pz
42 -0.080802 1 Ca dxz 36 -0.076225 1 Ca dxz
48 -0.066422 1 Ca dxz 32 0.061522 1 Ca py
Vector 27 Occ=0.000000D+00 E=-4.349715D-02
MO Center= -2.6D-01, -6.5D-15, 8.5D-15, r^2= 6.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.494693 1 Ca px 31 -1.119892 1 Ca px
7 -0.996765 1 Ca s 65 0.432724 2 O s
28 -0.298556 1 Ca px 8 0.267726 1 Ca s
49 0.168979 1 Ca dyy 51 0.168951 1 Ca dzz
46 -0.158581 1 Ca dxx 5 0.144222 1 Ca s
Vector 28 Occ=0.000000D+00 E=-3.176871D-02
MO Center= -8.9D-01, 4.5D-13, 1.2D-13, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.399553 1 Ca s 7 -2.523124 1 Ca s
15 -1.622995 1 Ca s 28 0.915390 1 Ca px
65 -0.816663 2 O s 31 -0.571627 1 Ca px
46 0.388914 1 Ca dxx 5 0.328308 1 Ca s
40 0.239099 1 Ca dxx 66 0.230254 2 O px
Vector 29 Occ=0.000000D+00 E=-2.313780D-02
MO Center= -5.9D-01, -4.4D-13, 6.9D-14, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.092861 1 Ca py 17 -1.552763 1 Ca py
29 -1.058796 1 Ca py 33 -0.333313 1 Ca pz
18 0.247561 1 Ca pz 30 0.168597 1 Ca pz
23 0.116474 1 Ca py 41 -0.067955 1 Ca dxy
35 -0.060117 1 Ca dxy 13 -0.047617 1 Ca py
Vector 30 Occ=0.000000D+00 E=-2.255118D-02
MO Center= -5.9D-01, -3.0D-14, -1.9D-13, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.101557 1 Ca pz 18 -1.547994 1 Ca pz
30 -1.058018 1 Ca pz 32 0.334977 1 Ca py
17 -0.246484 1 Ca py 29 -0.168670 1 Ca py
24 0.113929 1 Ca pz 42 -0.063252 1 Ca dxz
36 -0.058101 1 Ca dxz 21 0.047172 1 Ca pz
Vector 31 Occ=0.000000D+00 E= 2.078591D-02
MO Center= 2.2D-01, 1.5D-14, -1.3D-14, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.803799 1 Ca s 28 2.399194 1 Ca px
31 -1.965466 1 Ca px 8 -1.432498 1 Ca s
65 -1.103641 2 O s 16 0.974144 1 Ca px
66 0.827461 2 O px 61 -0.464405 2 O s
46 0.408327 1 Ca dxx 15 0.388554 1 Ca s
Vector 32 Occ=0.000000D+00 E= 8.999840D-02
MO Center= 1.5D+00, -2.6D-14, 4.4D-15, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.469125 2 O py 63 -0.521579 2 O py
29 -0.375760 1 Ca py 32 -0.282518 1 Ca py
41 -0.255541 1 Ca dxy 68 -0.246265 2 O pz
35 -0.228460 1 Ca dxy 47 -0.146526 1 Ca dxy
55 -0.112722 2 O py 17 0.101827 1 Ca py
Vector 33 Occ=0.000000D+00 E= 9.147244D-02
MO Center= 1.5D+00, -7.9D-15, -4.6D-14, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.477681 2 O pz 64 -0.560630 2 O pz
30 -0.370941 1 Ca pz 33 -0.279894 1 Ca pz
42 -0.256439 1 Ca dxz 67 0.247692 2 O py
36 -0.225060 1 Ca dxz 48 -0.129689 1 Ca dxz
56 -0.115863 2 O pz 18 0.100218 1 Ca pz
Vector 34 Occ=0.000000D+00 E= 9.546530D-02
MO Center= 1.4D+00, 3.2D-14, 3.3D-14, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 3.841802 2 O s 61 -2.377478 2 O s
7 -2.171617 1 Ca s 28 -1.254573 1 Ca px
6 -0.428107 1 Ca s 31 -0.376099 1 Ca px
66 -0.372798 2 O px 8 -0.355130 1 Ca s
49 0.355287 1 Ca dyy 51 0.356471 1 Ca dzz
Vector 35 Occ=0.000000D+00 E= 1.480322D-01
MO Center= 1.6D+00, -1.8D-15, 3.5D-15, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 3.716993 2 O s 66 -3.045307 2 O px
28 -2.323206 1 Ca px 7 -1.714812 1 Ca s
61 -1.644795 2 O s 31 0.738715 1 Ca px
62 0.607623 2 O px 46 -0.507685 1 Ca dxx
49 -0.432206 1 Ca dyy 51 -0.423610 1 Ca dzz
Vector 36 Occ=0.000000D+00 E= 2.117875D-01
MO Center= -6.2D-01, 1.6D-15, -6.9D-16, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.443626 1 Ca dyz 44 -0.903943 1 Ca dyz
38 -0.664261 1 Ca dyz 49 0.258200 1 Ca dyy
51 -0.259323 1 Ca dzz 43 -0.162183 1 Ca dyy
45 0.161862 1 Ca dzz 37 -0.119075 1 Ca dyy
39 0.119033 1 Ca dzz
Vector 37 Occ=0.000000D+00 E= 2.122336D-01
MO Center= -6.2D-01, -1.4D-15, -4.7D-15, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.763970 1 Ca dzz 49 -0.680338 1 Ca dyy
50 0.517741 1 Ca dyz 43 0.463217 1 Ca dyy
45 -0.439967 1 Ca dzz 37 0.333510 1 Ca dyy
39 -0.330345 1 Ca dzz 44 -0.323771 1 Ca dyz
38 -0.237994 1 Ca dyz 7 -0.149740 1 Ca s
Vector 38 Occ=0.000000D+00 E= 2.799929D-01
MO Center= -3.1D-01, 1.0D-15, 3.2D-15, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.913017 1 Ca dxz 42 -0.886653 1 Ca dxz
68 -0.719812 2 O pz 36 -0.651756 1 Ca dxz
30 0.348929 1 Ca pz 47 0.317617 1 Ca dxy
41 -0.147211 1 Ca dxy 67 -0.119515 2 O py
35 -0.108208 1 Ca dxy 33 0.074384 1 Ca pz
Vector 39 Occ=0.000000D+00 E= 2.813219D-01
MO Center= -3.1D-01, 8.6D-17, -2.8D-17, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.910981 1 Ca dxy 41 -0.882512 1 Ca dxy
67 -0.715606 2 O py 35 -0.652845 1 Ca dxy
29 0.346080 1 Ca py 48 -0.317274 1 Ca dxz
42 0.146519 1 Ca dxz 68 0.118805 2 O pz
36 0.108392 1 Ca dxz 32 0.074211 1 Ca py
Vector 40 Occ=0.000000D+00 E= 3.259779D-01
MO Center= -1.2D+00, -1.6D-15, -4.3D-15, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 4.218239 2 O s 28 -3.605891 1 Ca px
46 -3.090583 1 Ca dxx 66 -1.873074 2 O px
8 -1.275125 1 Ca s 6 1.112862 1 Ca s
31 0.890059 1 Ca px 43 -0.810296 1 Ca dyy
45 -0.813084 1 Ca dzz 7 0.715082 1 Ca s
Vector 41 Occ=0.000000D+00 E= 5.284523D-01
MO Center= -6.2D-01, -3.0D-14, 5.3D-15, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.857934 1 Ca py 23 -1.216783 1 Ca py
29 -1.135211 1 Ca py 32 0.709827 1 Ca py
27 -0.306214 1 Ca pz 17 -0.303570 1 Ca py
13 0.206551 1 Ca py 24 0.200539 1 Ca pz
30 0.187112 1 Ca pz 47 -0.141550 1 Ca dxy
Vector 42 Occ=0.000000D+00 E= 5.289864D-01
MO Center= -6.2D-01, -4.9D-14, -2.9D-13, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.859068 1 Ca pz 24 -1.218868 1 Ca pz
30 -1.130228 1 Ca pz 33 0.705626 1 Ca pz
26 0.306406 1 Ca py 18 -0.301742 1 Ca pz
14 0.206780 1 Ca pz 23 -0.200894 1 Ca py
29 -0.186268 1 Ca py 48 -0.126459 1 Ca dxz
Vector 43 Occ=0.000000D+00 E= 5.528432D-01
MO Center= -3.6D-01, 7.6D-14, 2.6D-13, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 27.240690 1 Ca s 49 -7.797722 1 Ca dyy
51 -7.790764 1 Ca dzz 46 -7.367898 1 Ca dxx
8 -6.313747 1 Ca s 5 -4.448958 1 Ca s
6 4.268812 1 Ca s 40 -3.640500 1 Ca dxx
43 -3.609477 1 Ca dyy 45 -3.611239 1 Ca dzz
Vector 44 Occ=0.000000D+00 E= 6.027806D-01
MO Center= 4.7D-02, -9.7D-16, -5.3D-16, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.133829 1 Ca s 65 -2.725709 2 O s
25 1.669096 1 Ca px 49 -1.410314 1 Ca dyy
51 -1.404920 1 Ca dzz 66 1.240804 2 O px
22 -1.069871 1 Ca px 61 1.022851 2 O s
28 0.918872 1 Ca px 6 -0.619498 1 Ca s
Vector 45 Occ=0.000000D+00 E= 7.536876D-01
MO Center= -6.7D-01, 3.2D-15, 2.6D-14, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.045478 1 Ca s 7 6.605717 1 Ca s
5 -3.222209 1 Ca s 40 -2.942134 1 Ca dxx
43 -2.937118 1 Ca dyy 45 -2.934431 1 Ca dzz
8 -2.312389 1 Ca s 61 -1.863946 2 O s
51 -1.213111 1 Ca dzz 49 -1.204216 1 Ca dyy
Vector 46 Occ=0.000000D+00 E= 8.534698D-01
MO Center= 1.6D+00, 1.1D-14, -6.1D-15, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 6.359758 2 O s 65 -3.517621 2 O s
6 2.352055 1 Ca s 57 -2.308640 2 O s
7 1.728930 1 Ca s 75 -1.177420 2 O dxx
80 -1.118667 2 O dzz 78 -1.097586 2 O dyy
28 0.891747 1 Ca px 5 -0.870243 1 Ca s
Vector 47 Occ=0.000000D+00 E= 9.227094D-01
MO Center= 1.5D+00, -1.0D-14, 1.8D-15, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.656447 2 O py 67 -0.844903 2 O py
59 -0.830563 2 O py 64 -0.277085 2 O pz
55 -0.260496 2 O py 68 0.141333 2 O pz
26 -0.140101 1 Ca py 60 0.138933 2 O pz
32 0.132437 1 Ca py 47 -0.132843 1 Ca dxy
Vector 48 Occ=0.000000D+00 E= 9.624885D-01
MO Center= 1.5D+00, 5.9D-16, 2.4D-15, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.644230 2 O pz 60 -0.842778 2 O pz
68 -0.823759 2 O pz 63 0.275042 2 O py
56 -0.261709 2 O pz 59 -0.140978 2 O py
67 -0.137796 2 O py 27 -0.134952 1 Ca pz
36 -0.130801 1 Ca dxz 48 -0.128888 1 Ca dxz
Vector 49 Occ=0.000000D+00 E= 1.110043D+00
MO Center= 1.4D+00, 1.1D-15, 2.1D-15, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.903563 1 Ca s 6 3.664809 1 Ca s
5 -1.929371 1 Ca s 62 -1.888230 2 O px
46 -1.784361 1 Ca dxx 40 -1.662481 1 Ca dxx
43 -1.645617 1 Ca dyy 45 -1.643900 1 Ca dzz
8 -1.575620 1 Ca s 49 -1.565689 1 Ca dyy
Vector 50 Occ=0.000000D+00 E= 1.393209D+00
MO Center= 1.6D+00, 2.0D-16, -3.7D-17, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.873108 2 O dyy 80 -0.758139 2 O dzz
79 -0.561156 2 O dyz 65 -0.162725 2 O s
7 0.155586 1 Ca s 6 -0.153892 1 Ca s
25 0.099986 1 Ca px 28 0.094277 1 Ca px
49 -0.092324 1 Ca dyy 45 0.083599 1 Ca dzz
Vector 51 Occ=0.000000D+00 E= 1.395892D+00
MO Center= 1.6D+00, 2.0D-16, 5.0D-16, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.637948 2 O dyz 78 0.281721 2 O dyy
80 -0.281744 2 O dzz 50 -0.097038 1 Ca dyz
38 0.076326 1 Ca dyz 44 -0.037645 1 Ca dyz
Vector 52 Occ=0.000000D+00 E= 1.435989D+00
MO Center= 1.6D+00, -8.6D-16, -5.2D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.738119 2 O dxy 47 0.507450 1 Ca dxy
77 -0.290800 2 O dxz 67 -0.271169 2 O py
41 -0.214963 1 Ca dxy 35 0.132742 1 Ca dxy
29 0.127406 1 Ca py 26 0.119541 1 Ca py
63 0.113511 2 O py 48 -0.084899 1 Ca dxz
Vector 53 Occ=0.000000D+00 E= 1.465123D+00
MO Center= 1.6D+00, -3.0D-16, 3.7D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.738454 2 O dxz 48 0.503260 1 Ca dxz
76 0.290857 2 O dxy 68 -0.271205 2 O pz
42 -0.230681 1 Ca dxz 36 0.150880 1 Ca dxz
30 0.125275 1 Ca pz 64 0.120835 2 O pz
27 0.116991 1 Ca pz 47 0.084200 1 Ca dxy
Vector 54 Occ=0.000000D+00 E= 1.560376D+00
MO Center= 8.6D-01, 1.4D-17, -1.4D-16, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.727203 1 Ca s 65 -2.314570 2 O s
28 1.212837 1 Ca px 66 1.064663 2 O px
75 -1.020039 2 O dxx 25 0.773737 1 Ca px
6 -0.700162 1 Ca s 51 -0.700161 1 Ca dzz
49 -0.695427 1 Ca dyy 61 0.633741 2 O s
Vector 55 Occ=0.000000D+00 E= 1.855956D+00
MO Center= -6.2D-01, 7.3D-16, -8.1D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -2.115091 1 Ca dyz 38 1.929675 1 Ca dyz
50 0.669287 1 Ca dyz 43 -0.434193 1 Ca dyy
45 0.435287 1 Ca dzz 37 0.396711 1 Ca dyy
39 -0.396552 1 Ca dzz 49 0.137870 1 Ca dyy
51 -0.137269 1 Ca dzz 79 -0.072302 2 O dyz
Vector 56 Occ=0.000000D+00 E= 1.856022D+00
MO Center= -6.2D-01, -4.7D-16, -1.8D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.066747 1 Ca dzz 43 -1.048377 1 Ca dyy
37 0.966081 1 Ca dyy 39 -0.963561 1 Ca dzz
44 0.869500 1 Ca dyz 38 -0.793246 1 Ca dyz
49 0.339792 1 Ca dyy 51 -0.329673 1 Ca dzz
50 -0.275203 1 Ca dyz 80 0.037085 2 O dzz
Vector 57 Occ=0.000000D+00 E= 1.898255D+00
MO Center= -5.8D-01, 1.7D-16, 7.7D-18, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.300930 1 Ca dxy 35 -2.051080 1 Ca dxy
47 -0.859110 1 Ca dxy 42 -0.384526 1 Ca dxz
36 0.342772 1 Ca dxz 67 0.222126 2 O py
48 0.143572 1 Ca dxz 29 -0.105759 1 Ca py
76 0.098808 2 O dxy 63 -0.084526 2 O py
Vector 58 Occ=0.000000D+00 E= 1.900494D+00
MO Center= -5.8D-01, -3.6D-18, -1.5D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.298720 1 Ca dxz 36 -2.049365 1 Ca dxz
48 -0.852184 1 Ca dxz 41 0.384157 1 Ca dxy
35 -0.342485 1 Ca dxy 68 0.222940 2 O pz
47 -0.142416 1 Ca dxy 77 0.113600 2 O dxz
30 -0.104112 1 Ca pz 64 -0.090842 2 O pz
Vector 59 Occ=0.000000D+00 E= 2.194262D+00
MO Center= -9.1D-02, 3.2D-17, -1.9D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.364060 1 Ca s 40 -1.712551 1 Ca dxx
65 -1.253859 2 O s 61 1.160143 2 O s
34 1.072437 1 Ca dxx 28 0.806945 1 Ca px
49 -0.738897 1 Ca dyy 51 -0.736447 1 Ca dzz
66 0.620868 2 O px 62 -0.597850 2 O px
Vector 60 Occ=0.000000D+00 E= 2.822588D+00
MO Center= 1.6D+00, 1.9D-17, 8.8D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 6.872763 2 O s 78 -2.309678 2 O dyy
80 -2.312800 2 O dzz 75 -2.217571 2 O dxx
65 -2.186492 2 O s 7 0.973015 1 Ca s
57 -0.758922 2 O s 6 0.649660 1 Ca s
66 0.453068 2 O px 28 0.400159 1 Ca px
Vector 61 Occ=0.000000D+00 E= 3.828143D+00
MO Center= -7.6D-01, -4.9D-14, 2.4D-13, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 24.583638 1 Ca s 5 -13.337427 1 Ca s
40 -6.040168 1 Ca dxx 43 -5.840792 1 Ca dyy
45 -5.839832 1 Ca dzz 7 3.107264 1 Ca s
37 -1.649912 1 Ca dyy 39 -1.650536 1 Ca dzz
4 1.563144 1 Ca s 34 -1.541034 1 Ca dxx
Vector 62 Occ=0.000000D+00 E= 3.931729D+00
MO Center= -6.2D-01, 8.2D-14, -1.4D-14, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.453025 1 Ca py 20 -2.114250 1 Ca py
26 -1.227387 1 Ca py 13 0.625994 1 Ca py
24 -0.409727 1 Ca pz 29 0.396901 1 Ca py
21 0.353141 1 Ca pz 32 -0.218514 1 Ca py
27 0.205010 1 Ca pz 14 -0.104559 1 Ca pz
Vector 63 Occ=0.000000D+00 E= 3.932922D+00
MO Center= -6.2D-01, -3.5D-14, -2.1D-13, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.452849 1 Ca pz 21 -2.114293 1 Ca pz
27 -1.226941 1 Ca pz 14 0.626007 1 Ca pz
23 0.409697 1 Ca py 30 0.396720 1 Ca pz
20 -0.353148 1 Ca py 33 -0.218288 1 Ca pz
26 -0.204934 1 Ca py 13 0.104561 1 Ca py
Vector 64 Occ=0.000000D+00 E= 4.068333D+00
MO Center= -4.4D-01, 2.8D-15, -1.1D-14, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.822297 1 Ca s 5 -3.225957 1 Ca s
22 2.609112 1 Ca px 19 -2.125569 1 Ca px
25 -1.509409 1 Ca px 40 -1.514464 1 Ca dxx
43 -1.388057 1 Ca dyy 45 -1.388111 1 Ca dzz
12 0.615300 1 Ca px 7 0.460593 1 Ca s
Vector 65 Occ=0.000000D+00 E= 4.881447D+00
MO Center= 1.6D+00, -8.7D-17, 1.2D-17, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.507206 2 O py 55 -1.256744 2 O py
63 -0.867986 2 O py 67 0.352781 2 O py
60 -0.252180 2 O pz 56 0.210274 2 O pz
64 0.145228 2 O pz 41 0.070502 1 Ca dxy
68 -0.059026 2 O pz 32 -0.057689 1 Ca py
Vector 66 Occ=0.000000D+00 E= 4.942404D+00
MO Center= 1.6D+00, -5.1D-17, -3.1D-16, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.503839 2 O pz 56 -1.257989 2 O pz
64 -0.862649 2 O pz 68 0.350564 2 O pz
59 0.251617 2 O py 55 -0.210482 2 O py
63 -0.144335 2 O py 42 0.069956 1 Ca dxz
67 0.058655 2 O py 33 -0.057302 1 Ca pz
Vector 67 Occ=0.000000D+00 E= 5.055555D+00
MO Center= 1.6D+00, 1.3D-16, -1.1D-16, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.875701 1 Ca s 58 1.612986 2 O px
54 -1.281651 2 O px 62 -1.125239 2 O px
6 1.028740 1 Ca s 61 0.864946 2 O s
5 -0.623710 1 Ca s 66 0.604817 2 O px
40 -0.579882 1 Ca dxx 46 -0.492668 1 Ca dxx
Vector 68 Occ=0.000000D+00 E= 6.527527D+00
MO Center= 1.6D+00, 9.6D-17, 1.4D-16, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.001467 2 O dyy 74 -0.820668 2 O dzz
73 -0.628371 2 O dyz 78 -0.462476 2 O dyy
80 0.375983 2 O dzz 79 0.289146 2 O dyz
6 0.241934 1 Ca s 69 -0.161836 2 O dxx
5 -0.145533 1 Ca s 75 0.100016 2 O dxx
Vector 69 Occ=0.000000D+00 E= 6.533806D+00
MO Center= 1.6D+00, -9.8D-17, 6.9D-17, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.842390 2 O dyz 79 -0.847655 2 O dyz
72 0.317713 2 O dyy 74 -0.317619 2 O dzz
78 -0.146176 2 O dyy 80 0.146131 2 O dzz
50 0.041491 1 Ca dyz
Vector 70 Occ=0.000000D+00 E= 6.559836D+00
MO Center= 1.6D+00, -1.4D-16, 3.9D-17, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.928018 2 O dxy 76 -0.919512 2 O dxy
71 -0.322586 2 O dxz 77 0.153848 2 O dxz
47 -0.145204 1 Ca dxy 23 0.078803 1 Ca py
67 0.067588 2 O py 26 -0.061171 1 Ca py
20 -0.046794 1 Ca py 29 -0.037242 1 Ca py
Vector 71 Occ=0.000000D+00 E= 6.616793D+00
MO Center= 1.6D+00, -1.1D-17, -5.8D-18, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.928032 2 O dxz 77 -0.916495 2 O dxz
70 0.322588 2 O dxy 76 -0.153343 2 O dxy
48 -0.143803 1 Ca dxz 24 0.077564 1 Ca pz
68 0.067233 2 O pz 27 -0.060473 1 Ca pz
21 -0.045862 1 Ca pz 30 -0.036919 1 Ca pz
Vector 72 Occ=0.000000D+00 E= 6.757681D+00
MO Center= 1.6D+00, 3.7D-17, -2.7D-17, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.456018 1 Ca s 69 -1.121477 2 O dxx
5 -0.894073 1 Ca s 74 0.706685 2 O dzz
75 0.560944 2 O dxx 40 -0.546269 1 Ca dxx
80 -0.443995 2 O dzz 72 0.434803 2 O dyy
25 -0.406553 1 Ca px 65 0.396371 2 O s
Vector 73 Occ=0.000000D+00 E= 1.663947D+01
MO Center= -6.1D-01, 1.8D-16, -7.1D-16, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 36.721100 1 Ca s 5 -10.074353 1 Ca s
40 -7.906730 1 Ca dxx 43 -7.819548 1 Ca dyy
45 -7.819458 1 Ca dzz 37 -7.040512 1 Ca dyy
39 -7.040578 1 Ca dzz 34 -7.000404 1 Ca dxx
3 -4.542022 1 Ca s 4 4.259134 1 Ca s
Vector 74 Occ=0.000000D+00 E= 1.710476D+01
MO Center= 1.6D+00, -4.4D-18, 5.7D-17, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 8.057787 2 O s 61 4.721396 2 O s
69 -3.295924 2 O dxx 72 -3.286147 2 O dyy
74 -3.288909 2 O dzz 78 -2.441696 2 O dyy
80 -2.440245 2 O dzz 75 -2.426927 2 O dxx
53 -2.007443 2 O s 6 1.392368 1 Ca s
Vector 75 Occ=0.000000D+00 E= 3.214054D+01
MO Center= -6.1D-01, 2.0D-16, 1.7D-15, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 94.357639 1 Ca s 34 -27.655087 1 Ca dxx
37 -27.708802 1 Ca dyy 39 -27.708843 1 Ca dzz
40 -19.172567 1 Ca dxx 43 -19.049584 1 Ca dyy
45 -19.049521 1 Ca dzz 4 -5.393988 1 Ca s
3 -3.860928 1 Ca s 7 3.601263 1 Ca s
Vector 76 Occ=0.000000D+00 E= 6.492992D+01
MO Center= 1.6D+00, -8.2D-19, 1.6D-17, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 5.280203 2 O s 61 4.300087 2 O s
53 -4.173311 2 O s 52 2.680564 2 O s
69 -2.168359 2 O dxx 72 -2.163964 2 O dyy
74 -2.163975 2 O dzz 75 -2.012863 2 O dxx
78 -2.022189 2 O dyy 80 -2.022098 2 O dzz
Vector 77 Occ=0.000000D+00 E= 1.087237D+02
MO Center= -6.2D-01, 2.6D-17, 1.1D-17, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.103684 1 Ca py 13 -0.759767 1 Ca py
20 0.613108 1 Ca py 23 -0.441327 1 Ca py
26 0.191881 1 Ca py 11 -0.184500 1 Ca pz
14 0.127008 1 Ca pz 21 -0.102492 1 Ca pz
24 0.073776 1 Ca pz 29 -0.062484 1 Ca py
Vector 78 Occ=0.000000D+00 E= 1.087239D+02
MO Center= -6.2D-01, 5.3D-18, 4.2D-17, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.103684 1 Ca pz 14 -0.759770 1 Ca pz
21 0.613112 1 Ca pz 24 -0.441327 1 Ca pz
27 0.191879 1 Ca pz 10 0.184500 1 Ca py
13 -0.127009 1 Ca py 20 0.102492 1 Ca py
23 -0.073776 1 Ca py 30 -0.062484 1 Ca pz
Vector 79 Occ=0.000000D+00 E= 1.088187D+02
MO Center= -6.2D-01, -2.6D-20, 1.5D-17, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.119337 1 Ca px 12 -0.773015 1 Ca px
19 0.635369 1 Ca px 22 -0.480938 1 Ca px
6 -0.368942 1 Ca s 25 0.237758 1 Ca px
37 0.087648 1 Ca dyy 39 0.087648 1 Ca dzz
34 0.083308 1 Ca dxx 40 0.082489 1 Ca dxx
Vector 80 Occ=0.000000D+00 E= 3.397019D+02
MO Center= -6.2D-01, 7.2D-18, 1.5D-16, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 22.697825 1 Ca s 34 -7.226328 1 Ca dxx
37 -7.236498 1 Ca dyy 39 -7.236499 1 Ca dzz
40 -4.552185 1 Ca dxx 43 -4.528512 1 Ca dyy
45 -4.528511 1 Ca dzz 4 -2.738399 1 Ca s
5 2.497055 1 Ca s 2 -2.028697 1 Ca s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.469948D+02
MO Center= -6.2D-01, 2.0D-19, 1.5D-17, r^2= 2.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.684973 1 Ca s 1 0.384340 1 Ca s
3 0.033406 1 Ca s 6 0.026824 1 Ca s
Vector 2 Occ=1.000000D+00 E=-1.975916D+01
MO Center= 1.6D+00, 2.0D-17, -3.4D-18, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.554076 2 O s 53 0.464274 2 O s
Vector 3 Occ=1.000000D+00 E=-1.610432D+01
MO Center= -6.2D-01, 5.7D-16, -7.5D-17, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.569938 1 Ca s 3 0.526413 1 Ca s
2 -0.341117 1 Ca s 1 -0.121094 1 Ca s
6 -0.098854 1 Ca s 5 0.090142 1 Ca s
Vector 4 Occ=1.000000D+00 E=-1.321854D+01
MO Center= -6.2D-01, -8.6D-16, 1.7D-16, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.904928 1 Ca py 14 -0.151240 1 Ca pz
10 0.095002 1 Ca py 20 0.076174 1 Ca py
Vector 5 Occ=1.000000D+00 E=-1.321821D+01
MO Center= -6.2D-01, -5.9D-17, -2.3D-16, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.904942 1 Ca pz 13 0.151242 1 Ca py
11 0.095006 1 Ca pz 21 0.076138 1 Ca pz
Vector 6 Occ=1.000000D+00 E=-1.321762D+01
MO Center= -6.2D-01, 4.1D-16, 1.1D-16, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.917550 1 Ca px 9 0.096334 1 Ca px
19 0.077163 1 Ca px
Vector 7 Occ=1.000000D+00 E=-2.204138D+00
MO Center= -6.3D-01, 1.1D-15, -2.1D-15, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.596873 1 Ca s 6 0.595351 1 Ca s
4 -0.469268 1 Ca s 3 -0.267465 1 Ca s
2 0.127646 1 Ca s 1 0.042531 1 Ca s
43 0.026068 1 Ca dyy 45 0.025342 1 Ca dzz
Vector 8 Occ=1.000000D+00 E=-1.441221D+00
MO Center= -6.3D-01, 8.8D-16, -3.2D-16, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.593159 1 Ca py 13 -0.329885 1 Ca py
20 0.278503 1 Ca py 26 0.275177 1 Ca py
24 -0.099159 1 Ca pz 14 0.055147 1 Ca pz
21 -0.046557 1 Ca pz 27 -0.046001 1 Ca pz
10 -0.031697 1 Ca py
Vector 9 Occ=1.000000D+00 E=-1.440054D+00
MO Center= -6.3D-01, -5.3D-16, -1.2D-15, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.593295 1 Ca pz 14 -0.330025 1 Ca pz
21 0.278799 1 Ca pz 27 0.274720 1 Ca pz
23 0.099181 1 Ca py 13 -0.055170 1 Ca py
20 0.046607 1 Ca py 26 0.045925 1 Ca py
11 -0.031710 1 Ca pz
Vector 10 Occ=1.000000D+00 E=-1.433376D+00
MO Center= -6.0D-01, -1.3D-15, 4.6D-15, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.592768 1 Ca px 12 -0.332308 1 Ca px
19 0.282529 1 Ca px 25 0.277883 1 Ca px
57 0.046202 2 O s 9 -0.031921 1 Ca px
6 0.025842 1 Ca s
Vector 11 Occ=1.000000D+00 E=-1.067880D+00
MO Center= 1.5D+00, 1.1D-15, 7.4D-16, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.565094 2 O s 61 0.472668 2 O s
53 -0.193169 2 O s 52 -0.124702 2 O s
22 -0.092233 1 Ca px 7 0.080047 1 Ca s
6 -0.079510 1 Ca s 62 -0.046926 2 O px
12 0.046381 1 Ca px 19 -0.040959 1 Ca px
Vector 12 Occ=1.000000D+00 E=-4.982230D-01
MO Center= 1.4D+00, -5.9D-16, -3.3D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -0.417640 2 O px 58 -0.391882 2 O px
7 0.388391 1 Ca s 54 -0.273194 2 O px
6 -0.215958 1 Ca s 65 -0.203736 2 O s
28 0.138109 1 Ca px 57 -0.120599 2 O s
40 0.114843 1 Ca dxx 22 -0.095884 1 Ca px
Vector 13 Occ=1.000000D+00 E=-4.792700D-01
MO Center= 1.5D+00, 4.9D-16, 2.1D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.407761 2 O pz 60 0.396042 2 O pz
56 0.275527 2 O pz 48 0.196344 1 Ca dxz
42 0.110826 1 Ca dxz 36 0.101913 1 Ca dxz
68 0.078787 2 O pz 30 0.072128 1 Ca pz
63 0.068244 2 O py 59 0.066314 2 O py
Vector 14 Occ=0.000000D+00 E=-2.669552D-01
MO Center= -1.3D+00, -3.9D-14, -5.2D-15, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.582589 1 Ca s 28 -0.366943 1 Ca px
8 0.348905 1 Ca s 6 -0.286748 1 Ca s
5 -0.195779 1 Ca s 49 0.144003 1 Ca dyy
4 0.125373 1 Ca s 46 -0.112494 1 Ca dxx
22 0.089916 1 Ca px 34 -0.073476 1 Ca dxx
Vector 15 Occ=0.000000D+00 E=-2.329394D-01
MO Center= 8.6D-01, 4.0D-15, 9.2D-16, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.553514 1 Ca dxy 35 0.308626 1 Ca dxy
41 0.306723 1 Ca dxy 59 0.256967 2 O py
63 0.251052 2 O py 67 0.189853 2 O py
29 0.177248 1 Ca py 55 0.173675 2 O py
48 -0.092710 1 Ca dxz 23 -0.059932 1 Ca py
Vector 16 Occ=0.000000D+00 E=-1.971072D-01
MO Center= -1.1D+00, 5.3D-14, -3.7D-14, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.761669 1 Ca py 47 -0.566857 1 Ca dxy
35 -0.288458 1 Ca dxy 41 -0.270253 1 Ca dxy
32 0.188037 1 Ca py 23 -0.162615 1 Ca py
30 -0.127657 1 Ca pz 48 0.095038 1 Ca dxz
63 0.071565 2 O py 13 0.069447 1 Ca py
Vector 17 Occ=0.000000D+00 E=-1.946998D-01
MO Center= -1.2D+00, -1.3D-14, -3.3D-14, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 -0.712912 1 Ca dxz 30 0.654310 1 Ca pz
36 -0.374438 1 Ca dxz 42 -0.351889 1 Ca dxz
33 0.195096 1 Ca pz 24 -0.147396 1 Ca pz
47 -0.119520 1 Ca dxy 29 0.109716 1 Ca py
64 0.086852 2 O pz 68 -0.085342 2 O pz
Vector 18 Occ=0.000000D+00 E=-1.934197D-01
MO Center= -7.6D-01, -2.6D-14, 4.7D-14, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.546420 1 Ca dyy 51 -0.379087 1 Ca dzz
28 0.337034 1 Ca px 50 -0.317369 1 Ca dyz
37 0.297016 1 Ca dyy 43 0.281448 1 Ca dyy
39 -0.215656 1 Ca dzz 45 -0.215738 1 Ca dzz
65 -0.192809 2 O s 38 -0.175788 1 Ca dyz
Vector 19 Occ=0.000000D+00 E=-1.904574D-01
MO Center= -6.2D-01, 1.1D-14, 2.7D-14, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.001456 1 Ca dyz 38 0.567424 1 Ca dyz
44 0.555984 1 Ca dyz 49 0.171697 1 Ca dyy
51 -0.171957 1 Ca dzz 37 0.097302 1 Ca dyy
39 -0.097427 1 Ca dzz 43 0.095346 1 Ca dyy
45 -0.095468 1 Ca dzz
Vector 20 Occ=0.000000D+00 E=-1.834255D-01
MO Center= -1.1D+00, 8.1D-15, -4.5D-15, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.618223 1 Ca px 46 -0.440351 1 Ca dxx
7 0.412523 1 Ca s 65 -0.392630 2 O s
51 0.364765 1 Ca dzz 61 0.240413 2 O s
40 -0.235743 1 Ca dxx 34 -0.226382 1 Ca dxx
39 0.225921 1 Ca dzz 31 0.210578 1 Ca px
Vector 21 Occ=0.000000D+00 E=-1.400637D-01
MO Center= -2.6D-01, -1.8D-15, -1.4D-14, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.746922 1 Ca dxz 36 0.488424 1 Ca dxz
42 0.485784 1 Ca dxz 30 0.476322 1 Ca pz
33 0.391598 1 Ca pz 64 -0.175450 2 O pz
68 -0.172783 2 O pz 60 -0.139153 2 O pz
47 0.125153 1 Ca dxy 56 -0.097499 2 O pz
Vector 22 Occ=0.000000D+00 E=-1.134732D-01
MO Center= 2.5D-01, 2.0D-14, -6.7D-15, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.728077 1 Ca dxy 35 0.456435 1 Ca dxy
41 0.441153 1 Ca dxy 32 0.396140 1 Ca py
67 -0.352562 2 O py 29 0.346927 1 Ca py
63 -0.302675 2 O py 59 -0.244262 2 O py
55 -0.168001 2 O py 48 -0.122005 1 Ca dxz
Vector 23 Occ=0.000000D+00 E=-9.460252D-02
MO Center= -2.2D+00, -9.2D-14, 1.1D-13, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.292216 1 Ca s 8 -0.771740 1 Ca s
15 -0.772765 1 Ca s 28 -0.459504 1 Ca px
31 0.267613 1 Ca px 65 0.245393 2 O s
5 -0.182199 1 Ca s 16 0.111776 1 Ca px
6 -0.081911 1 Ca s 46 -0.074291 1 Ca dxx
Vector 24 Occ=0.000000D+00 E=-9.268157D-02
MO Center= 2.8D-01, 5.1D-15, -4.5D-15, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.814555 1 Ca px 65 -0.559740 2 O s
8 0.467050 1 Ca s 46 0.449485 1 Ca dxx
28 0.323374 1 Ca px 61 -0.233153 2 O s
34 0.208327 1 Ca dxx 40 0.178132 1 Ca dxx
49 -0.174932 1 Ca dyy 51 -0.173953 1 Ca dzz
Vector 25 Occ=0.000000D+00 E=-6.602521D-02
MO Center= -5.7D-01, -1.7D-14, -9.6D-14, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.737377 1 Ca pz 30 -0.727085 1 Ca pz
33 0.388330 1 Ca pz 17 0.129641 1 Ca py
29 -0.127284 1 Ca py 24 0.104018 1 Ca pz
42 -0.089733 1 Ca dxz 36 -0.084513 1 Ca dxz
48 -0.073229 1 Ca dxz 32 0.067600 1 Ca py
Vector 26 Occ=0.000000D+00 E=-6.539697D-02
MO Center= -5.1D-01, 1.2D-13, -2.1D-14, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.745153 1 Ca py 29 -0.724083 1 Ca py
32 0.367869 1 Ca py 18 -0.130353 1 Ca pz
30 0.127211 1 Ca pz 47 -0.123310 1 Ca dxy
67 0.113585 2 O py 35 -0.101559 1 Ca dxy
41 -0.101163 1 Ca dxy 23 0.095127 1 Ca py
Vector 27 Occ=0.000000D+00 E=-4.539899D-02
MO Center= -6.0D-01, -7.6D-15, -9.5D-15, r^2= 6.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.492522 1 Ca px 31 -1.108706 1 Ca px
7 -1.031387 1 Ca s 8 0.425543 1 Ca s
65 0.331434 2 O s 28 -0.250720 1 Ca px
61 0.179210 2 O s 46 -0.164942 1 Ca dxx
51 0.160505 1 Ca dzz 49 0.157514 1 Ca dyy
Vector 28 Occ=0.000000D+00 E=-3.305033D-02
MO Center= -6.0D-01, -1.9D-13, 1.7D-13, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.385305 1 Ca s 7 -2.607556 1 Ca s
15 -1.625709 1 Ca s 28 0.882326 1 Ca px
65 -0.694287 2 O s 31 -0.500527 1 Ca px
46 0.410794 1 Ca dxx 5 0.332141 1 Ca s
40 0.244408 1 Ca dxx 66 0.183389 2 O px
Vector 29 Occ=0.000000D+00 E=-2.341196D-02
MO Center= -6.0D-01, -9.6D-15, -4.8D-14, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.078910 1 Ca pz 18 -1.544731 1 Ca pz
30 -1.065464 1 Ca pz 32 0.395413 1 Ca py
17 -0.293554 1 Ca py 29 -0.202740 1 Ca py
24 0.117449 1 Ca pz 42 -0.062787 1 Ca dxz
36 -0.057804 1 Ca dxz 21 0.048653 1 Ca pz
Vector 30 Occ=0.000000D+00 E=-2.323669D-02
MO Center= -5.6D-01, 2.0D-13, -3.9D-14, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.077454 1 Ca py 17 -1.540469 1 Ca py
29 -1.065752 1 Ca py 33 -0.395048 1 Ca pz
18 0.293188 1 Ca pz 30 0.202570 1 Ca pz
23 0.112028 1 Ca py 67 0.068249 2 O py
41 -0.060919 1 Ca dxy 35 -0.060331 1 Ca dxy
Vector 31 Occ=0.000000D+00 E= 2.004817D-02
MO Center= 2.5D-01, -2.7D-14, -2.9D-14, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.524437 1 Ca s 28 2.337430 1 Ca px
31 -1.995903 1 Ca px 8 -1.418526 1 Ca s
16 0.995279 1 Ca px 65 -0.901401 2 O s
66 0.776408 2 O px 61 -0.630090 2 O s
46 0.477724 1 Ca dxx 15 0.385002 1 Ca s
Vector 32 Occ=0.000000D+00 E= 8.504228D-02
MO Center= 1.0D+00, 7.0D-14, -1.6D-14, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 4.562193 2 O s 61 -2.579218 2 O s
7 -2.384919 1 Ca s 28 -1.809274 1 Ca px
66 -0.895751 2 O px 8 -0.479241 1 Ca s
6 -0.347611 1 Ca s 51 0.284696 1 Ca dzz
57 0.285511 2 O s 49 0.282883 1 Ca dyy
Vector 33 Occ=0.000000D+00 E= 8.640832D-02
MO Center= 1.6D+00, -7.1D-14, 1.2D-14, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.452025 2 O py 63 -0.694257 2 O py
29 -0.317625 1 Ca py 32 -0.301902 1 Ca py
68 -0.241258 2 O pz 41 -0.210082 1 Ca dxy
35 -0.175044 1 Ca dxy 59 -0.172788 2 O py
55 -0.165486 2 O py 47 -0.115524 1 Ca dxy
Vector 34 Occ=0.000000D+00 E= 9.716893D-02
MO Center= 1.5D+00, 3.1D-16, 1.6D-15, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.472408 2 O pz 64 -0.580162 2 O pz
30 -0.370664 1 Ca pz 33 -0.253243 1 Ca pz
42 -0.250771 1 Ca dxz 67 0.244701 2 O py
36 -0.218286 1 Ca dxz 56 -0.123450 2 O pz
48 -0.109621 1 Ca dxz 60 -0.106275 2 O pz
Vector 35 Occ=0.000000D+00 E= 1.444269D-01
MO Center= 1.9D+00, -9.3D-16, 1.1D-15, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 3.296924 2 O s 66 -3.024980 2 O px
28 -2.235563 1 Ca px 7 -1.475178 1 Ca s
61 -1.338555 2 O s 31 0.807948 1 Ca px
62 0.630905 2 O px 46 -0.557951 1 Ca dxx
51 -0.466314 1 Ca dzz 49 -0.444443 1 Ca dyy
Vector 36 Occ=0.000000D+00 E= 2.113542D-01
MO Center= -6.2D-01, -1.2D-15, -3.8D-15, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.803777 1 Ca dyy 51 -0.646535 1 Ca dzz
50 -0.496142 1 Ca dyz 45 0.461340 1 Ca dzz
43 -0.446662 1 Ca dyy 37 -0.334008 1 Ca dyy
39 0.333114 1 Ca dzz 44 0.310627 1 Ca dyz
7 -0.259432 1 Ca s 38 0.228237 1 Ca dyz
Vector 37 Occ=0.000000D+00 E= 2.138949D-01
MO Center= -6.2D-01, 1.7D-15, 1.4D-15, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.455548 1 Ca dyz 44 -0.904743 1 Ca dyz
38 -0.666200 1 Ca dyz 49 0.248736 1 Ca dyy
51 -0.249227 1 Ca dzz 43 -0.154855 1 Ca dyy
45 0.154665 1 Ca dzz 37 -0.113969 1 Ca dyy
39 0.113929 1 Ca dzz
Vector 38 Occ=0.000000D+00 E= 2.755724D-01
MO Center= -3.7D-01, 8.0D-17, -1.4D-16, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.909837 1 Ca dxy 41 -0.896416 1 Ca dxy
67 -0.683732 2 O py 35 -0.656766 1 Ca dxy
29 0.321620 1 Ca py 48 -0.319475 1 Ca dxz
42 0.149949 1 Ca dxz 68 0.114382 2 O pz
36 0.109860 1 Ca dxz 32 0.082979 1 Ca py
Vector 39 Occ=0.000000D+00 E= 2.864266D-01
MO Center= -3.1D-01, -8.5D-17, -3.1D-16, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.918828 1 Ca dxz 42 -0.874066 1 Ca dxz
68 -0.725850 2 O pz 36 -0.649709 1 Ca dxz
30 0.340434 1 Ca pz 47 0.320975 1 Ca dxy
41 -0.146213 1 Ca dxy 67 -0.121410 2 O py
35 -0.108683 1 Ca dxy 33 0.082278 1 Ca pz
Vector 40 Occ=0.000000D+00 E= 3.277761D-01
MO Center= -1.3D+00, -6.7D-16, -5.5D-15, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 3.992579 2 O s 28 -3.461859 1 Ca px
46 -3.182546 1 Ca dxx 66 -1.779844 2 O px
8 -1.390008 1 Ca s 7 1.286933 1 Ca s
6 1.237171 1 Ca s 43 -0.886236 1 Ca dyy
45 -0.886209 1 Ca dzz 31 0.858064 1 Ca px
Vector 41 Occ=0.000000D+00 E= 5.264614D-01
MO Center= -6.2D-01, 6.3D-14, -1.0D-14, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.859168 1 Ca py 23 -1.220154 1 Ca py
29 -1.127800 1 Ca py 32 0.700656 1 Ca py
27 -0.311817 1 Ca pz 17 -0.300163 1 Ca py
13 0.207391 1 Ca py 24 0.204643 1 Ca pz
30 0.189151 1 Ca pz 33 -0.117513 1 Ca pz
Vector 42 Occ=0.000000D+00 E= 5.315041D-01
MO Center= -6.2D-01, -5.4D-14, -3.1D-13, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.858320 1 Ca pz 24 -1.216425 1 Ca pz
30 -1.135906 1 Ca pz 33 0.704637 1 Ca pz
26 0.311672 1 Ca py 18 -0.301541 1 Ca pz
14 0.206428 1 Ca pz 23 -0.204015 1 Ca py
29 -0.190512 1 Ca py 48 -0.142141 1 Ca dxz
Vector 43 Occ=0.000000D+00 E= 5.512967D-01
MO Center= -3.7D-01, -9.3D-15, 2.9D-13, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 27.501462 1 Ca s 49 -7.853112 1 Ca dyy
51 -7.867059 1 Ca dzz 46 -7.325287 1 Ca dxx
8 -6.321517 1 Ca s 5 -4.462166 1 Ca s
6 4.250165 1 Ca s 40 -3.661240 1 Ca dxx
43 -3.611329 1 Ca dyy 45 -3.607368 1 Ca dzz
Vector 44 Occ=0.000000D+00 E= 6.048088D-01
MO Center= 4.2D-02, 8.5D-16, 1.8D-15, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.694445 1 Ca s 65 -2.609802 2 O s
25 1.678473 1 Ca px 66 1.170575 2 O px
22 -1.077958 1 Ca px 51 -1.022828 1 Ca dzz
49 -1.008468 1 Ca dyy 61 0.992824 2 O s
6 -0.900758 1 Ca s 28 0.855641 1 Ca px
Vector 45 Occ=0.000000D+00 E= 7.551892D-01
MO Center= -6.5D-01, 6.2D-16, 2.8D-14, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.933985 1 Ca s 7 6.515094 1 Ca s
5 -3.175873 1 Ca s 40 -2.900999 1 Ca dxx
43 -2.897973 1 Ca dyy 45 -2.898227 1 Ca dzz
8 -2.297224 1 Ca s 61 -2.111499 2 O s
49 -1.201843 1 Ca dyy 51 -1.187572 1 Ca dzz
Vector 46 Occ=0.000000D+00 E= 8.528648D-01
MO Center= 1.5D+00, -4.6D-16, 4.9D-15, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 6.353600 2 O s 65 -3.535085 2 O s
6 2.677649 1 Ca s 57 -2.311140 2 O s
7 1.975294 1 Ca s 75 -1.193960 2 O dxx
78 -1.117548 2 O dyy 80 -1.120392 2 O dzz
5 -1.001462 1 Ca s 40 -0.964075 1 Ca dxx
Vector 47 Occ=0.000000D+00 E= 9.741097D-01
MO Center= 1.5D+00, 1.2D-15, -1.0D-16, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.628790 2 O py 59 -0.906944 2 O py
67 -0.821606 2 O py 55 -0.261611 2 O py
64 -0.197571 2 O pz 35 -0.131424 1 Ca dxy
32 0.125904 1 Ca py 26 -0.124991 1 Ca py
47 -0.112616 1 Ca dxy 60 0.112523 2 O pz
Vector 48 Occ=0.000000D+00 E= 9.749791D-01
MO Center= 1.5D+00, -7.5D-16, -4.0D-15, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.650630 2 O pz 60 -0.865123 2 O pz
68 -0.827075 2 O pz 56 -0.262298 2 O pz
63 0.202266 2 O py 48 -0.131227 1 Ca dxz
33 0.130486 1 Ca pz 36 -0.129424 1 Ca dxz
27 -0.124440 1 Ca pz 59 -0.103534 2 O py
Vector 49 Occ=0.000000D+00 E= 1.119546D+00
MO Center= 1.4D+00, 1.3D-17, 2.0D-15, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.787495 1 Ca s 6 3.599447 1 Ca s
5 -1.897655 1 Ca s 62 -1.892679 2 O px
46 -1.764820 1 Ca dxx 40 -1.632206 1 Ca dxx
43 -1.617157 1 Ca dyy 45 -1.616820 1 Ca dzz
8 -1.551929 1 Ca s 49 -1.533451 1 Ca dyy
Vector 50 Occ=0.000000D+00 E= 1.436967D+00
MO Center= 1.6D+00, 3.6D-16, 7.3D-17, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.641233 2 O dyz 78 0.282648 2 O dyy
80 -0.282736 2 O dzz 50 -0.091417 1 Ca dyz
38 0.081728 1 Ca dyz 44 -0.045476 1 Ca dyz
Vector 51 Occ=0.000000D+00 E= 1.448078D+00
MO Center= 1.6D+00, -3.2D-16, 1.4D-16, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -0.848385 2 O dzz 78 0.792985 2 O dyy
79 -0.565440 2 O dyz 65 0.096626 2 O s
6 0.087204 1 Ca s 7 -0.065583 1 Ca s
51 0.064509 1 Ca dzz 43 -0.063065 1 Ca dyy
37 0.048740 1 Ca dyy 25 -0.047336 1 Ca px
Vector 52 Occ=0.000000D+00 E= 1.472390D+00
MO Center= 1.6D+00, -2.2D-16, -4.9D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.742045 2 O dxy 47 0.499597 1 Ca dxy
77 -0.292113 2 O dxz 67 -0.260606 2 O py
41 -0.235031 1 Ca dxy 35 0.155022 1 Ca dxy
29 0.122261 1 Ca py 26 0.115313 1 Ca py
63 0.105924 2 O py 48 -0.083777 1 Ca dxz
Vector 53 Occ=0.000000D+00 E= 1.477770D+00
MO Center= 1.6D+00, 7.0D-17, 2.4D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.741324 2 O dxz 48 0.509352 1 Ca dxz
76 0.291995 2 O dxy 68 -0.268667 2 O pz
42 -0.234997 1 Ca dxz 36 0.154059 1 Ca dxz
30 0.127001 1 Ca pz 27 0.116071 1 Ca pz
64 0.112689 2 O pz 47 0.085408 1 Ca dxy
Vector 54 Occ=0.000000D+00 E= 1.577283D+00
MO Center= 8.4D-01, -2.4D-17, -2.1D-16, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.728984 1 Ca s 65 -2.301717 2 O s
28 1.217416 1 Ca px 66 1.059157 2 O px
75 -1.019145 2 O dxx 25 0.757560 1 Ca px
49 -0.704080 1 Ca dyy 51 -0.699986 1 Ca dzz
6 -0.667111 1 Ca s 61 0.630674 2 O s
Vector 55 Occ=0.000000D+00 E= 1.855885D+00
MO Center= -6.2D-01, -5.8D-16, -2.1D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.089284 1 Ca dzz 43 -1.081403 1 Ca dyy
37 0.990733 1 Ca dyy 39 -0.989350 1 Ca dzz
44 0.718929 1 Ca dyz 38 -0.655799 1 Ca dyz
51 -0.351332 1 Ca dzz 49 0.335665 1 Ca dyy
50 -0.227524 1 Ca dyz 80 0.043453 2 O dzz
Vector 56 Occ=0.000000D+00 E= 1.856178D+00
MO Center= -6.2D-01, 7.0D-16, -4.2D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -2.171143 1 Ca dyz 38 1.980042 1 Ca dyz
50 0.688161 1 Ca dyz 43 -0.359560 1 Ca dyy
45 0.359522 1 Ca dzz 37 0.327898 1 Ca dyy
39 -0.327894 1 Ca dzz 49 0.114081 1 Ca dyy
51 -0.113846 1 Ca dzz 79 -0.079555 2 O dyz
Vector 57 Occ=0.000000D+00 E= 1.898055D+00
MO Center= -5.8D-01, 9.0D-17, 4.6D-17, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.297683 1 Ca dxy 35 -2.049927 1 Ca dxy
47 -0.850398 1 Ca dxy 42 -0.383069 1 Ca dxz
36 0.341765 1 Ca dxz 67 0.224180 2 O py
48 0.141775 1 Ca dxz 76 0.116906 2 O dxy
29 -0.100883 1 Ca py 63 -0.093355 2 O py
Vector 58 Occ=0.000000D+00 E= 1.902312D+00
MO Center= -5.8D-01, 3.9D-17, -2.3D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.300169 1 Ca dxz 36 -2.048173 1 Ca dxz
48 -0.856675 1 Ca dxz 41 0.383486 1 Ca dxy
35 -0.341471 1 Ca dxy 68 0.224463 2 O pz
47 -0.142829 1 Ca dxy 77 0.116336 2 O dxz
30 -0.105793 1 Ca pz 64 -0.091224 2 O pz
Vector 59 Occ=0.000000D+00 E= 2.201052D+00
MO Center= -6.6D-02, 5.2D-17, -8.7D-17, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.357062 1 Ca s 40 -1.708396 1 Ca dxx
65 -1.249686 2 O s 61 1.206053 2 O s
34 1.061956 1 Ca dxx 28 0.797660 1 Ca px
49 -0.733832 1 Ca dyy 51 -0.736315 1 Ca dzz
66 0.617154 2 O px 62 -0.608149 2 O px
Vector 60 Occ=0.000000D+00 E= 2.868477D+00
MO Center= 1.6D+00, 3.4D-17, 6.7D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 6.780851 2 O s 78 -2.294760 2 O dyy
80 -2.292091 2 O dzz 75 -2.203959 2 O dxx
65 -2.163207 2 O s 7 0.926572 1 Ca s
57 -0.707328 2 O s 6 0.682997 1 Ca s
66 0.444546 2 O px 5 -0.400751 1 Ca s
Vector 61 Occ=0.000000D+00 E= 3.828562D+00
MO Center= -7.6D-01, -1.8D-14, 2.2D-13, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 24.575137 1 Ca s 5 -13.331736 1 Ca s
40 -6.039197 1 Ca dxx 43 -5.837426 1 Ca dyy
45 -5.838462 1 Ca dzz 7 3.106496 1 Ca s
37 -1.650326 1 Ca dyy 39 -1.649698 1 Ca dzz
4 1.562168 1 Ca s 34 -1.540029 1 Ca dxx
Vector 62 Occ=0.000000D+00 E= 3.931208D+00
MO Center= -6.2D-01, 5.1D-14, -8.5D-15, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.452302 1 Ca py 20 -2.113777 1 Ca py
26 -1.226814 1 Ca py 13 0.625882 1 Ca py
24 -0.413731 1 Ca pz 29 0.396752 1 Ca py
21 0.356618 1 Ca pz 32 -0.218126 1 Ca py
27 0.206977 1 Ca pz 14 -0.105593 1 Ca pz
Vector 63 Occ=0.000000D+00 E= 3.933061D+00
MO Center= -6.2D-01, -3.4D-14, -2.0D-13, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.452660 1 Ca pz 21 -2.113688 1 Ca pz
27 -1.227289 1 Ca pz 14 0.625765 1 Ca pz
23 0.413792 1 Ca py 30 0.396791 1 Ca pz
20 -0.356604 1 Ca py 33 -0.218226 1 Ca pz
26 -0.207058 1 Ca py 13 0.105574 1 Ca py
Vector 64 Occ=0.000000D+00 E= 4.068902D+00
MO Center= -4.4D-01, 7.9D-16, -1.0D-14, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.880436 1 Ca s 5 -3.255299 1 Ca s
22 2.608531 1 Ca px 19 -2.124672 1 Ca px
40 -1.528989 1 Ca dxx 25 -1.508989 1 Ca px
43 -1.402023 1 Ca dyy 45 -1.402469 1 Ca dzz
12 0.614962 1 Ca px 7 0.471096 1 Ca s
Vector 65 Occ=0.000000D+00 E= 4.964505D+00
MO Center= 1.6D+00, -3.6D-17, -5.6D-16, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.497096 2 O pz 56 -1.258807 2 O pz
64 -0.854166 2 O pz 68 0.347076 2 O pz
59 0.258870 2 O py 55 -0.217751 2 O py
63 -0.147656 2 O py 42 0.068689 1 Ca dxz
67 0.060005 2 O py 33 -0.056918 1 Ca pz
Vector 66 Occ=0.000000D+00 E= 4.971363D+00
MO Center= 1.6D+00, 3.3D-16, 1.4D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.482157 2 O py 55 -1.264631 2 O py
63 -0.837577 2 O py 67 0.341451 2 O py
60 -0.256425 2 O pz 56 0.218706 2 O pz
64 0.144950 2 O pz 41 0.067340 1 Ca dxy
68 -0.059083 2 O pz 32 -0.055977 1 Ca py
Vector 67 Occ=0.000000D+00 E= 5.070032D+00
MO Center= 1.6D+00, -3.8D-17, -5.3D-17, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.852284 1 Ca s 58 1.607052 2 O px
54 -1.284282 2 O px 62 -1.115249 2 O px
6 1.024265 1 Ca s 61 0.834368 2 O s
5 -0.620005 1 Ca s 66 0.595477 2 O px
40 -0.575390 1 Ca dxx 46 -0.489203 1 Ca dxx
Vector 68 Occ=0.000000D+00 E= 6.667560D+00
MO Center= 1.6D+00, -1.1D-18, 2.5D-17, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.928169 2 O dxz 77 -0.911529 2 O dxz
70 0.321895 2 O dxy 76 -0.152173 2 O dxy
48 -0.143553 1 Ca dxz 24 0.076686 1 Ca pz
68 0.067232 2 O pz 27 -0.059892 1 Ca pz
21 -0.045216 1 Ca pz 30 -0.036979 1 Ca pz
Vector 69 Occ=0.000000D+00 E= 6.679906D+00
MO Center= 1.6D+00, -5.8D-17, 9.5D-17, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.968930 2 O dzz 72 -0.818857 2 O dyy
73 -0.737654 2 O dyz 80 -0.442661 2 O dzz
78 0.369358 2 O dyy 79 0.337673 2 O dyz
6 0.187069 1 Ca s 69 -0.135544 2 O dxx
5 -0.113304 1 Ca s 75 0.081470 2 O dxx
Vector 70 Occ=0.000000D+00 E= 6.680349D+00
MO Center= 1.6D+00, 1.1D-16, 7.1D-17, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.800758 2 O dyz 79 -0.820352 2 O dyz
74 0.423186 2 O dzz 72 -0.291457 2 O dyy
80 -0.193776 2 O dzz 6 0.164360 1 Ca s
78 0.129179 2 O dyy 69 -0.119213 2 O dxx
5 -0.099560 1 Ca s 75 0.071508 2 O dxx
Vector 71 Occ=0.000000D+00 E= 6.707595D+00
MO Center= 1.6D+00, -6.4D-17, 2.0D-17, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.928175 2 O dxy 76 -0.911233 2 O dxy
71 -0.321896 2 O dxz 77 0.152124 2 O dxz
47 -0.143437 1 Ca dxy 23 0.076215 1 Ca py
67 0.066109 2 O py 26 -0.059698 1 Ca py
20 -0.044798 1 Ca py 29 -0.036850 1 Ca py
Vector 72 Occ=0.000000D+00 E= 6.842012D+00
MO Center= 1.6D+00, -4.2D-17, -3.3D-17, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.408197 1 Ca s 69 -1.126400 2 O dxx
5 -0.870245 1 Ca s 72 0.712574 2 O dyy
75 0.536845 2 O dxx 40 -0.532519 1 Ca dxx
78 -0.463176 2 O dyy 74 0.411167 2 O dzz
25 -0.400755 1 Ca px 65 0.377724 2 O s
Vector 73 Occ=0.000000D+00 E= 1.663983D+01
MO Center= -6.1D-01, 3.6D-17, -5.5D-16, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 36.729315 1 Ca s 5 -10.078902 1 Ca s
40 -7.909027 1 Ca dxx 43 -7.821305 1 Ca dyy
45 -7.821376 1 Ca dzz 37 -7.041349 1 Ca dyy
39 -7.041339 1 Ca dzz 34 -7.001217 1 Ca dxx
3 -4.543601 1 Ca s 4 4.261320 1 Ca s
Vector 74 Occ=0.000000D+00 E= 1.718019D+01
MO Center= 1.6D+00, 2.9D-18, 5.9D-17, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 8.051096 2 O s 61 4.721043 2 O s
69 -3.292080 2 O dxx 72 -3.289494 2 O dyy
74 -3.285950 2 O dzz 75 -2.427031 2 O dxx
78 -2.436979 2 O dyy 80 -2.438467 2 O dzz
53 -2.002687 2 O s 65 -1.244865 2 O s
Vector 75 Occ=0.000000D+00 E= 3.214263D+01
MO Center= -6.1D-01, -6.5D-17, 1.9D-15, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 94.358296 1 Ca s 34 -27.655315 1 Ca dxx
37 -27.708975 1 Ca dyy 39 -27.708977 1 Ca dzz
40 -19.172592 1 Ca dxx 43 -19.049615 1 Ca dyy
45 -19.049657 1 Ca dzz 4 -5.393876 1 Ca s
3 -3.861067 1 Ca s 7 3.600869 1 Ca s
Vector 76 Occ=0.000000D+00 E= 6.496985D+01
MO Center= 1.6D+00, 1.5D-19, 1.5D-17, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 5.289175 2 O s 61 4.309089 2 O s
53 -4.175835 2 O s 52 2.680452 2 O s
69 -2.172291 2 O dxx 72 -2.167618 2 O dyy
74 -2.167950 2 O dzz 75 -2.016683 2 O dxx
78 -2.026041 2 O dyy 80 -2.025816 2 O dzz
Vector 77 Occ=0.000000D+00 E= 1.087237D+02
MO Center= -6.2D-01, 1.1D-18, 2.6D-17, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.113834 1 Ca pz 14 -0.766757 1 Ca pz
21 0.618750 1 Ca pz 24 -0.445389 1 Ca pz
27 0.193647 1 Ca pz 10 0.107394 1 Ca py
13 -0.073930 1 Ca py 30 -0.063059 1 Ca pz
20 0.059659 1 Ca py 23 -0.042944 1 Ca py
Vector 78 Occ=0.000000D+00 E= 1.087237D+02
MO Center= -6.2D-01, -1.3D-17, 1.6D-17, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.113834 1 Ca py 13 -0.766753 1 Ca py
20 0.618743 1 Ca py 23 -0.445382 1 Ca py
26 0.193643 1 Ca py 11 -0.107394 1 Ca pz
14 0.073929 1 Ca pz 29 -0.063058 1 Ca py
21 -0.059658 1 Ca pz 24 0.042942 1 Ca pz
Vector 79 Occ=0.000000D+00 E= 1.088186D+02
MO Center= -6.2D-01, -4.2D-20, 1.5D-17, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.119337 1 Ca px 12 -0.773013 1 Ca px
19 0.635366 1 Ca px 22 -0.480937 1 Ca px
6 -0.368833 1 Ca s 25 0.237755 1 Ca px
37 0.087612 1 Ca dyy 39 0.087612 1 Ca dzz
34 0.083272 1 Ca dxx 40 0.082471 1 Ca dxx
Vector 80 Occ=0.000000D+00 E= 3.397020D+02
MO Center= -6.2D-01, 9.1D-19, 1.5D-16, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 22.697981 1 Ca s 34 -7.226378 1 Ca dxx
37 -7.236546 1 Ca dyy 39 -7.236546 1 Ca dzz
40 -4.552213 1 Ca dxx 43 -4.528541 1 Ca dyy
45 -4.528542 1 Ca dzz 4 -2.738408 1 Ca s
5 2.497067 1 Ca s 2 -2.028699 1 Ca s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 15 12 13 14 16 17 19 18 20
overlap 0.999 0.838 0.999 0.998 0.996 0.980 0.999 1.000 0.800 0.801
alpha 21 22 23 24 25 26 27 28 29 30
beta 22 21 23 24 26 25 27 28 30 29
overlap 0.851 0.998 0.945 0.944 0.995 0.999 0.998 0.998 0.999 0.999
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 33 34 32 35 37 36 39 38 40
overlap 0.998 0.966 0.999 0.989 0.990 1.000 0.999 1.000 1.000 0.999
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 51
overlap 1.000 1.000 0.999 0.998 0.999 0.999 0.995 0.999 0.999 0.990
alpha 51 52 53 54 55 56 57 58 59 60
beta 50 52 53 54 56 55 57 58 59 60
overlap 1.000 1.000 1.000 0.990 0.998 0.998 1.000 1.000 1.000 1.000
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 66 65 67 69 70 71
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.717 0.754 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 68 72 73 74 75 76 78 77 79 80
overlap 1.000 0.951 1.000 1.000 1.000 1.000 0.998 0.998 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7578 (Exact = 0.7500)
center of mass
--------------
x = 0.02622215 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 200.948659401011 0.000000000000
0.000000000000 0.000000000000 200.948659401011
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -14.000000 -13.000000 28.000000
1 1 0 0 -3.838150 -3.820117 -0.737451 0.719418
1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000
1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 2 0 0 -13.520723 -61.685369 -52.377880 100.542526
2 1 1 0 -0.000000 0.000000 -0.000000 0.000000
2 1 0 1 0.000000 0.000000 -0.000000 0.000000
2 0 2 0 -10.079929 -5.671438 -4.408492 0.000000
2 0 1 1 -0.208117 -0.013007 -0.195110 0.000000
2 0 0 2 -11.288708 -5.747049 -5.541659 0.000000
Line search:
step= 1.00 grad=-6.5D-03 hess= 3.7D-04 energy= -752.506266 mode=restrict
new step= 4.00 predicted energy= -752.520172
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
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 Ca 20.0000 -0.52537152 0.00000000 0.00000000
2 O 8.0000 1.50377866 0.00000000 0.00000000
Atomic Mass
-----------
Ca 39.962590
O 15.994910
Effective nuclear repulsion energy (a.u.) 41.7260193041
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.8776726243 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Ca1O1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ca 6-311++G(2d,2p) 20 51 9s8p3d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 27
Alpha electrons : 14
Beta electrons : 13
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 80
number of shells: 31
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ca 1.80 112 19.0 590
O 0.60 49 12.0 434
Grid pruning is: on
Number of quadrature shells: 161
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: ovcb theory=dft xc=m06-2x formula=Ca1O1 charge=1 mult=2
Time after variat. SCF: 22.5
Time prior to 1st pass: 22.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255792
Stack Space remaining (MW): 62.26 62258404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -752.5141466057 -7.94D+02 1.16D-03 3.76D-03 23.4
1.33D-03 3.59D-03
d= 0,ls=0.0,diis 2 -752.5172495123 -3.10D-03 2.95D-04 7.54D-04 24.1
3.04D-04 5.12D-04
d= 0,ls=0.0,diis 3 -752.5174782603 -2.29D-04 1.62D-04 3.46D-04 24.8
2.24D-04 3.36D-04
d= 0,ls=0.0,diis 4 -752.5176280898 -1.50D-04 6.81D-05 2.63D-05 25.6
8.07D-05 1.37D-05
d= 0,ls=0.0,diis 5 -752.5176461697 -1.81D-05 1.73D-05 4.75D-07 26.4
3.97D-05 1.08D-06
d= 0,ls=0.0,diis 6 -752.5176477154 -1.55D-06 4.33D-06 6.89D-08 27.2
1.23D-05 5.36D-08
d= 0,ls=0.0,diis 7 -752.5176478399 -1.25D-07 2.24D-06 1.35D-08 27.9
4.63D-06 6.64D-09
Total DFT energy = -752.517647839937
One electron energy = -1108.789103530187
Coulomb energy = 359.057894518887
Exchange-Corr. energy = -44.512458132691
Nuclear repulsion energy = 41.726019304055
Numeric. integr. density = 27.000000354773
Total iterative time = 5.4s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.469670D+02
MO Center= -5.3D-01, -3.6D-20, 1.5D-17, r^2= 2.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.684974 1 Ca s 1 0.384341 1 Ca s
3 0.033410 1 Ca s 6 0.026668 1 Ca s
Vector 2 Occ=1.000000D+00 E=-1.978993D+01
MO Center= 1.5D+00, -1.4D-18, -3.1D-18, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.553905 2 O s 53 0.464290 2 O s
Vector 3 Occ=1.000000D+00 E=-1.607561D+01
MO Center= -5.3D-01, -3.8D-16, -3.4D-16, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.569895 1 Ca s 3 0.526420 1 Ca s
2 -0.341119 1 Ca s 1 -0.121094 1 Ca s
6 -0.098865 1 Ca s 5 0.090247 1 Ca s
Vector 4 Occ=1.000000D+00 E=-1.319021D+01
MO Center= -5.3D-01, 3.2D-16, -3.8D-17, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.904839 1 Ca py 14 -0.151726 1 Ca pz
10 0.094995 1 Ca py 20 0.076173 1 Ca py
Vector 5 Occ=1.000000D+00 E=-1.318952D+01
MO Center= -5.3D-01, 9.3D-17, 5.1D-16, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.904862 1 Ca pz 13 0.151729 1 Ca py
11 0.094998 1 Ca pz 21 0.076122 1 Ca pz
Vector 6 Occ=1.000000D+00 E=-1.318887D+01
MO Center= -5.3D-01, -1.1D-16, -8.1D-17, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.917549 1 Ca px 9 0.096338 1 Ca px
19 0.077167 1 Ca px
Vector 7 Occ=1.000000D+00 E=-2.179418D+00
MO Center= -5.3D-01, 7.1D-16, -3.4D-16, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.597190 1 Ca s 6 0.591027 1 Ca s
4 -0.468336 1 Ca s 3 -0.266867 1 Ca s
2 0.127377 1 Ca s 1 0.042445 1 Ca s
43 0.027939 1 Ca dyy 45 0.026851 1 Ca dzz
Vector 8 Occ=1.000000D+00 E=-1.421388D+00
MO Center= -4.2D-01, -1.2D-15, -3.2D-17, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.568987 1 Ca px 12 -0.320533 1 Ca px
25 0.273413 1 Ca px 19 0.271817 1 Ca px
57 0.120809 2 O s 61 0.074300 2 O s
53 -0.040961 2 O s 9 -0.030796 1 Ca px
58 -0.030887 2 O px 52 -0.026515 2 O s
Vector 9 Occ=1.000000D+00 E=-1.418289D+00
MO Center= -5.3D-01, 1.1D-15, -2.8D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.590120 1 Ca py 13 -0.328945 1 Ca py
26 0.278958 1 Ca py 20 0.277478 1 Ca py
24 -0.098957 1 Ca pz 14 0.055161 1 Ca pz
27 -0.046779 1 Ca pz 21 -0.046530 1 Ca pz
10 -0.031608 1 Ca py
Vector 10 Occ=1.000000D+00 E=-1.415372D+00
MO Center= -5.3D-01, -1.1D-16, 1.7D-15, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.590127 1 Ca pz 14 -0.329085 1 Ca pz
21 0.277832 1 Ca pz 27 0.278568 1 Ca pz
23 0.098959 1 Ca py 13 -0.055184 1 Ca py
20 0.046590 1 Ca py 26 0.046713 1 Ca py
11 -0.031621 1 Ca pz
Vector 11 Occ=1.000000D+00 E=-1.173109D+00
MO Center= 1.3D+00, -3.0D-18, -5.8D-17, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.561898 2 O s 61 0.467123 2 O s
53 -0.191666 2 O s 22 -0.176569 1 Ca px
52 -0.123737 2 O s 12 0.095127 1 Ca px
19 -0.084053 1 Ca px 6 -0.076370 1 Ca s
25 -0.076618 1 Ca px 7 0.065517 1 Ca s
Vector 12 Occ=1.000000D+00 E=-6.040102D-01
MO Center= 1.4D+00, -4.0D-16, 3.0D-16, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.431961 2 O py 63 0.413611 2 O py
55 0.297842 2 O py 47 0.120368 1 Ca dxy
41 0.080988 1 Ca dxy 60 -0.072449 2 O pz
64 -0.069372 2 O pz 35 0.067928 1 Ca dxy
23 -0.051023 1 Ca py 56 -0.049955 2 O pz
Vector 13 Occ=1.000000D+00 E=-5.574935D-01
MO Center= 1.4D+00, 2.0D-15, 2.5D-15, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.427884 2 O px 58 0.421202 2 O px
7 -0.322973 1 Ca s 54 0.290133 2 O px
65 0.209206 2 O s 6 0.173019 1 Ca s
57 0.116705 2 O s 22 0.110774 1 Ca px
40 -0.108566 1 Ca dxx 28 -0.105368 1 Ca px
Vector 14 Occ=1.000000D+00 E=-5.445077D-01
MO Center= 1.4D+00, -1.6D-16, -3.2D-15, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.416525 2 O pz 64 0.408831 2 O pz
56 0.287359 2 O pz 48 0.157101 1 Ca dxz
42 0.103616 1 Ca dxz 36 0.089131 1 Ca dxz
59 0.069861 2 O py 63 0.068570 2 O py
24 -0.055842 1 Ca pz 30 0.055847 1 Ca pz
Vector 15 Occ=0.000000D+00 E=-2.606945D-01
MO Center= -1.2D+00, 4.3D-14, 9.5D-15, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.640258 1 Ca s 8 0.366841 1 Ca s
28 -0.316840 1 Ca px 6 -0.252678 1 Ca s
5 -0.206840 1 Ca s 4 0.125178 1 Ca s
51 0.100586 1 Ca dzz 49 0.091279 1 Ca dyy
22 0.087511 1 Ca px 40 -0.070070 1 Ca dxx
Vector 16 Occ=0.000000D+00 E=-1.888391D-01
MO Center= -1.1D+00, 5.8D-14, -3.8D-14, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.732367 1 Ca py 47 -0.634019 1 Ca dxy
35 -0.303266 1 Ca dxy 41 -0.281709 1 Ca dxy
32 0.217617 1 Ca py 23 -0.149967 1 Ca py
30 -0.122076 1 Ca pz 48 0.105732 1 Ca dxz
67 -0.104733 2 O py 63 0.067366 2 O py
Vector 17 Occ=0.000000D+00 E=-1.876480D-01
MO Center= -1.1D+00, -3.3D-15, -2.6D-15, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.751450 1 Ca pz 48 -0.617645 1 Ca dxz
36 -0.294941 1 Ca dxz 42 -0.272520 1 Ca dxz
33 0.204259 1 Ca pz 24 -0.153958 1 Ca pz
29 0.125284 1 Ca py 68 -0.105010 2 O pz
47 -0.102925 1 Ca dxy 14 0.066948 1 Ca pz
Vector 18 Occ=0.000000D+00 E=-1.758068D-01
MO Center= -9.5D-01, -4.3D-14, 2.8D-14, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.730933 1 Ca px 7 0.623798 1 Ca s
65 -0.573796 2 O s 46 -0.428074 1 Ca dxx
51 0.375453 1 Ca dzz 61 0.295736 2 O s
39 0.226809 1 Ca dzz 40 -0.205874 1 Ca dxx
50 0.197392 1 Ca dyz 45 0.190840 1 Ca dzz
Vector 19 Occ=0.000000D+00 E=-1.755571D-01
MO Center= -5.2D-01, 1.0D-14, 3.9D-14, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.032585 1 Ca dyz 38 0.551061 1 Ca dyz
44 0.537340 1 Ca dyz 51 -0.178295 1 Ca dzz
49 0.176187 1 Ca dyy 39 -0.095497 1 Ca dzz
37 0.093622 1 Ca dyy 45 -0.092766 1 Ca dzz
43 0.091592 1 Ca dyy
Vector 20 Occ=0.000000D+00 E=-1.751212D-01
MO Center= -6.8D-01, -1.4D-13, 2.6D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.487916 1 Ca dyy 28 0.449187 1 Ca px
7 0.426187 1 Ca s 51 -0.386339 1 Ca dzz
65 -0.372291 2 O s 50 -0.294209 1 Ca dyz
37 0.287930 1 Ca dyy 46 -0.282910 1 Ca dxx
43 0.264100 1 Ca dyy 61 0.217153 2 O s
Vector 21 Occ=0.000000D+00 E=-1.295373D-01
MO Center= -2.3D-01, 8.9D-14, -2.5D-14, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.893093 1 Ca dxy 35 0.516268 1 Ca dxy
41 0.510059 1 Ca dxy 32 0.403969 1 Ca py
29 0.370695 1 Ca py 63 -0.180289 2 O py
48 -0.149525 1 Ca dxz 67 -0.134799 2 O py
59 -0.127289 2 O py 55 -0.090980 2 O py
Vector 22 Occ=0.000000D+00 E=-1.244596D-01
MO Center= -2.1D-01, -1.8D-17, 9.1D-15, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.912621 1 Ca dxz 36 0.520404 1 Ca dxz
42 0.505488 1 Ca dxz 33 0.390420 1 Ca pz
30 0.372979 1 Ca pz 64 -0.210243 2 O pz
47 0.152835 1 Ca dxy 68 -0.148597 2 O pz
60 -0.136826 2 O pz 56 -0.100021 2 O pz
Vector 23 Occ=0.000000D+00 E=-9.116932D-02
MO Center= -8.8D-01, 1.7D-14, -8.9D-14, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.038736 1 Ca s 15 -0.800601 1 Ca s
8 -0.767331 1 Ca s 28 -0.498724 1 Ca px
65 0.435440 2 O s 46 -0.194801 1 Ca dxx
5 -0.160009 1 Ca s 40 -0.115769 1 Ca dxx
16 0.094877 1 Ca px 34 -0.087484 1 Ca dxx
Vector 24 Occ=0.000000D+00 E=-8.190207D-02
MO Center= -9.0D-01, -1.4D-14, 1.6D-14, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.794082 1 Ca px 65 -0.415598 2 O s
46 0.404633 1 Ca dxx 8 0.354127 1 Ca s
7 0.336602 1 Ca s 61 -0.265896 2 O s
16 0.248980 1 Ca px 15 -0.211687 1 Ca s
51 -0.179630 1 Ca dzz 49 -0.176500 1 Ca dyy
Vector 25 Occ=0.000000D+00 E=-6.326783D-02
MO Center= -4.6D-01, 3.4D-14, -6.0D-15, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.816637 1 Ca py 29 -0.700016 1 Ca py
32 0.273734 1 Ca py 18 -0.135831 1 Ca pz
47 -0.129221 1 Ca dxy 30 0.116418 1 Ca pz
41 -0.111037 1 Ca dxy 35 -0.105314 1 Ca dxy
23 0.094997 1 Ca py 67 0.089278 2 O py
Vector 26 Occ=0.000000D+00 E=-6.260700D-02
MO Center= -4.6D-01, -1.9D-15, -7.9D-15, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.831212 1 Ca pz 30 -0.686191 1 Ca pz
33 0.254435 1 Ca pz 48 -0.141183 1 Ca dxz
17 0.138244 1 Ca py 29 -0.114138 1 Ca py
42 -0.109506 1 Ca dxz 36 -0.107315 1 Ca dxz
24 0.090740 1 Ca pz 68 0.088388 2 O pz
Vector 27 Occ=0.000000D+00 E=-3.925623D-02
MO Center= 4.1D-01, -1.2D-14, 4.0D-15, r^2= 6.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.544285 1 Ca px 31 -1.355091 1 Ca px
7 -0.603921 1 Ca s 65 0.430407 2 O s
46 -0.241415 1 Ca dxx 15 0.239141 1 Ca s
61 0.177761 2 O s 51 0.162842 1 Ca dzz
49 0.161580 1 Ca dyy 8 -0.149050 1 Ca s
Vector 28 Occ=0.000000D+00 E=-2.878026D-02
MO Center= -1.2D+00, -1.4D-13, 6.3D-13, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.447865 1 Ca s 7 -2.626794 1 Ca s
15 -1.592107 1 Ca s 28 0.907622 1 Ca px
65 -0.849324 2 O s 31 -0.628733 1 Ca px
46 0.392574 1 Ca dxx 5 0.362492 1 Ca s
16 0.309597 1 Ca px 40 0.249690 1 Ca dxx
Vector 29 Occ=0.000000D+00 E=-2.051925D-02
MO Center= -4.6D-01, 1.7D-13, -2.8D-14, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.092764 1 Ca py 17 -1.509461 1 Ca py
29 -1.141541 1 Ca py 33 -0.343730 1 Ca pz
18 0.247948 1 Ca pz 30 0.187501 1 Ca pz
23 0.117629 1 Ca py 67 0.094318 2 O py
41 -0.091495 1 Ca dxy 35 -0.083775 1 Ca dxy
Vector 30 Occ=0.000000D+00 E=-1.971975D-02
MO Center= -4.6D-01, -8.8D-14, -5.3D-13, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.101824 1 Ca pz 18 -1.502691 1 Ca pz
30 -1.142701 1 Ca pz 32 0.345259 1 Ca py
17 -0.246818 1 Ca py 29 -0.187700 1 Ca py
24 0.114968 1 Ca pz 68 0.089421 2 O pz
42 -0.087128 1 Ca dxz 36 -0.082993 1 Ca dxz
Vector 31 Occ=0.000000D+00 E= 3.794663D-02
MO Center= 1.3D-01, 1.1D-14, 3.0D-15, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.808449 1 Ca s 28 3.050219 1 Ca px
65 -2.206184 2 O s 31 -1.909895 1 Ca px
8 -1.456730 1 Ca s 66 1.194032 2 O px
16 0.875975 1 Ca px 46 0.694693 1 Ca dxx
61 -0.537155 2 O s 49 -0.392636 1 Ca dyy
Vector 32 Occ=0.000000D+00 E= 8.221522D-02
MO Center= 1.5D+00, 4.0D-14, -6.7D-15, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.556383 2 O py 63 -0.511996 2 O py
29 -0.462794 1 Ca py 32 -0.310212 1 Ca py
68 -0.259940 2 O pz 47 -0.237657 1 Ca dxy
41 -0.226846 1 Ca dxy 35 -0.210295 1 Ca dxy
17 0.124385 1 Ca py 55 -0.105975 2 O py
Vector 33 Occ=0.000000D+00 E= 8.388425D-02
MO Center= 1.5D+00, -8.6D-15, -5.2D-14, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.561914 2 O pz 64 -0.548848 2 O pz
30 -0.457906 1 Ca pz 33 -0.305184 1 Ca pz
67 0.260876 2 O py 42 -0.229820 1 Ca dxz
48 -0.212363 1 Ca dxz 36 -0.208246 1 Ca dxz
18 0.121111 1 Ca pz 56 -0.108591 2 O pz
Vector 34 Occ=0.000000D+00 E= 9.214404D-02
MO Center= 1.2D+00, -2.9D-14, 5.4D-14, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 4.518174 2 O s 7 -2.763723 1 Ca s
61 -2.335724 2 O s 28 -1.646958 1 Ca px
66 -0.523980 2 O px 6 -0.442616 1 Ca s
51 0.385528 1 Ca dzz 49 0.380294 1 Ca dyy
8 -0.353235 1 Ca s 31 -0.339485 1 Ca px
Vector 35 Occ=0.000000D+00 E= 1.420709D-01
MO Center= 1.4D+00, -9.7D-16, 1.6D-18, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 4.492275 2 O s 66 -3.282088 2 O px
28 -2.511453 1 Ca px 7 -2.422656 1 Ca s
61 -1.834105 2 O s 31 0.820801 1 Ca px
62 0.614820 2 O px 49 -0.532712 1 Ca dyy
51 -0.518696 1 Ca dzz 46 -0.432177 1 Ca dxx
Vector 36 Occ=0.000000D+00 E= 2.276434D-01
MO Center= -5.2D-01, 2.8D-15, -1.7D-15, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.430886 1 Ca dyz 44 -0.921320 1 Ca dyz
38 -0.670755 1 Ca dyz 49 0.250313 1 Ca dyy
51 -0.250645 1 Ca dzz 43 -0.161313 1 Ca dyy
45 0.161242 1 Ca dzz 37 -0.117429 1 Ca dyy
39 0.117425 1 Ca dzz
Vector 37 Occ=0.000000D+00 E= 2.279171D-01
MO Center= -5.2D-01, -2.8D-16, -5.4D-15, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.762315 1 Ca dzz 49 -0.668924 1 Ca dyy
50 0.501105 1 Ca dyz 43 0.475107 1 Ca dyy
45 -0.445666 1 Ca dzz 37 0.337278 1 Ca dyy
39 -0.333178 1 Ca dzz 44 -0.322383 1 Ca dyz
38 -0.234720 1 Ca dyz 7 -0.148706 1 Ca s
Vector 38 Occ=0.000000D+00 E= 2.994201D-01
MO Center= -2.9D-01, -5.8D-16, 3.2D-16, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.018519 1 Ca dxz 42 -0.907243 1 Ca dxz
68 -0.753000 2 O pz 36 -0.653047 1 Ca dxz
30 0.449632 1 Ca pz 47 0.339317 1 Ca dxy
41 -0.152509 1 Ca dxy 67 -0.126575 2 O py
35 -0.109779 1 Ca dxy 64 -0.083914 2 O pz
Vector 39 Occ=0.000000D+00 E= 3.009460D-01
MO Center= -2.9D-01, 1.7D-15, -3.4D-16, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.016254 1 Ca dxy 41 -0.903309 1 Ca dxy
67 -0.744059 2 O py 35 -0.654825 1 Ca dxy
29 0.446145 1 Ca py 48 -0.338937 1 Ca dxz
42 0.151848 1 Ca dxz 68 0.125084 2 O pz
36 0.110077 1 Ca dxz 63 -0.082867 2 O py
Vector 40 Occ=0.000000D+00 E= 3.276526D-01
MO Center= -1.1D+00, -2.2D-15, -3.0D-15, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 5.138867 2 O s 28 -3.988321 1 Ca px
46 -2.854758 1 Ca dxx 66 -2.113530 2 O px
7 -1.408645 1 Ca s 6 0.973110 1 Ca s
31 0.971545 1 Ca px 8 -0.771927 1 Ca s
43 -0.692981 1 Ca dyy 45 -0.694827 1 Ca dzz
Vector 41 Occ=0.000000D+00 E= 5.386803D-01
MO Center= -5.1D-01, 4.4D-14, -6.7D-15, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.843950 1 Ca py 23 -1.215587 1 Ca py
29 -1.126552 1 Ca py 32 0.701349 1 Ca py
27 -0.308587 1 Ca pz 17 -0.299590 1 Ca py
13 0.206716 1 Ca py 24 0.203429 1 Ca pz
30 0.188536 1 Ca pz 47 -0.139397 1 Ca dxy
Vector 42 Occ=0.000000D+00 E= 5.409673D-01
MO Center= -5.2D-01, -7.4D-13, -4.4D-12, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.846743 1 Ca pz 24 -1.218340 1 Ca pz
30 -1.121748 1 Ca pz 33 0.695685 1 Ca pz
26 0.309057 1 Ca py 18 -0.297108 1 Ca pz
14 0.207027 1 Ca pz 23 -0.203893 1 Ca py
29 -0.187721 1 Ca py 48 -0.120004 1 Ca dxz
Vector 43 Occ=0.000000D+00 E= 5.424883D-01
MO Center= -3.3D-01, 7.0D-13, 4.4D-12, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 27.772389 1 Ca s 49 -7.866333 1 Ca dyy
51 -7.859351 1 Ca dzz 46 -7.356854 1 Ca dxx
8 -6.491167 1 Ca s 6 4.574956 1 Ca s
5 -4.551491 1 Ca s 40 -3.733779 1 Ca dxx
43 -3.727021 1 Ca dyy 45 -3.728942 1 Ca dzz
Vector 44 Occ=0.000000D+00 E= 7.044391D-01
MO Center= -2.3D-01, -4.0D-16, 3.0D-16, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 3.891294 2 O s 7 -2.596665 1 Ca s
25 -2.083544 1 Ca px 28 -1.714063 1 Ca px
66 -1.657353 2 O px 46 -1.489412 1 Ca dxx
22 1.258413 1 Ca px 61 -0.570847 2 O s
62 -0.372761 2 O px 6 -0.311443 1 Ca s
Vector 45 Occ=0.000000D+00 E= 7.558373D-01
MO Center= -3.9D-01, 1.7D-15, 2.4D-14, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.564993 1 Ca s 7 3.413923 1 Ca s
5 -2.698483 1 Ca s 43 -2.594612 1 Ca dyy
45 -2.590933 1 Ca dzz 40 -2.436844 1 Ca dxx
61 -2.212954 2 O s 8 -1.750570 1 Ca s
57 0.783858 2 O s 37 -0.648325 1 Ca dyy
Vector 46 Occ=0.000000D+00 E= 8.535970D-01
MO Center= 1.6D+00, 8.2D-15, -2.3D-15, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 6.551571 2 O s 65 -3.786131 2 O s
57 -2.340762 2 O s 6 2.138493 1 Ca s
7 1.875781 1 Ca s 75 -1.211839 2 O dxx
80 -1.133250 2 O dzz 78 -1.108109 2 O dyy
28 0.919448 1 Ca px 40 -0.809220 1 Ca dxx
Vector 47 Occ=0.000000D+00 E= 9.095049D-01
MO Center= 1.4D+00, -1.0D-14, 1.7D-15, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.671476 2 O py 67 -0.856554 2 O py
59 -0.831293 2 O py 64 -0.280329 2 O pz
55 -0.259878 2 O py 26 -0.227609 1 Ca py
35 -0.161549 1 Ca dxy 47 -0.157397 1 Ca dxy
29 0.149134 1 Ca py 68 0.143657 2 O pz
Vector 48 Occ=0.000000D+00 E= 9.496362D-01
MO Center= 1.4D+00, 2.2D-16, -5.6D-16, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.659912 2 O pz 60 -0.843544 2 O pz
68 -0.836465 2 O pz 63 0.278389 2 O py
56 -0.261211 2 O pz 27 -0.213718 1 Ca pz
36 -0.171162 1 Ca dxz 48 -0.152228 1 Ca dxz
30 0.142585 1 Ca pz 59 -0.141474 2 O py
Vector 49 Occ=0.000000D+00 E= 1.109825D+00
MO Center= 1.4D+00, 7.2D-16, 1.4D-15, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 8.187025 1 Ca s 6 3.709758 1 Ca s
61 2.356535 2 O s 5 -2.112491 1 Ca s
46 -2.041817 1 Ca dxx 62 -2.029704 2 O px
65 -1.943220 2 O s 40 -1.926714 1 Ca dxx
49 -1.840903 1 Ca dyy 51 -1.831241 1 Ca dzz
Vector 50 Occ=0.000000D+00 E= 1.368967D+00
MO Center= 1.5D+00, -7.8D-17, 5.9D-17, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.872855 2 O dyy 80 -0.764360 2 O dzz
79 -0.565576 2 O dyz 6 -0.264306 1 Ca s
61 -0.188972 2 O s 5 0.112020 1 Ca s
43 0.105150 1 Ca dyy 45 0.104032 1 Ca dzz
25 0.101658 1 Ca px 62 0.098386 2 O px
Vector 51 Occ=0.000000D+00 E= 1.370900D+00
MO Center= 1.5D+00, -3.3D-16, 2.3D-16, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.640577 2 O dyz 78 0.283381 2 O dyy
80 -0.283354 2 O dzz 50 -0.144258 1 Ca dyz
38 0.043111 1 Ca dyz
Vector 52 Occ=0.000000D+00 E= 1.412602D+00
MO Center= 1.4D+00, -3.9D-16, 6.6D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.721516 2 O dxy 47 0.621910 1 Ca dxy
41 -0.385103 1 Ca dxy 35 0.368219 1 Ca dxy
67 -0.328826 2 O py 77 -0.288735 2 O dxz
26 0.222903 1 Ca py 29 0.126511 1 Ca py
23 -0.125718 1 Ca py 48 -0.104308 1 Ca dxz
Vector 53 Occ=0.000000D+00 E= 1.440280D+00
MO Center= 1.4D+00, -9.7D-17, 3.2D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.718368 2 O dxz 48 0.618679 1 Ca dxz
42 -0.411207 1 Ca dxz 36 0.394789 1 Ca dxz
68 -0.329580 2 O pz 76 0.288207 2 O dxy
27 0.216416 1 Ca pz 30 0.125660 1 Ca pz
24 -0.121360 1 Ca pz 47 0.103765 1 Ca dxy
Vector 54 Occ=0.000000D+00 E= 1.605836D+00
MO Center= 5.8D-01, -5.1D-17, -3.5D-16, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 2.378524 2 O s 6 2.202509 1 Ca s
7 -1.825544 1 Ca s 28 -1.228395 1 Ca px
25 -1.026379 1 Ca px 43 -0.955105 1 Ca dyy
45 -0.949486 1 Ca dzz 66 -0.922239 2 O px
75 0.906679 2 O dxx 34 -0.851149 1 Ca dxx
Vector 55 Occ=0.000000D+00 E= 1.876774D+00
MO Center= -5.3D-01, 6.1D-16, -1.4D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -2.270418 1 Ca dyz 38 2.077131 1 Ca dyz
50 0.715527 1 Ca dyz 43 -0.127869 1 Ca dyy
45 0.122785 1 Ca dzz 39 -0.115117 1 Ca dzz
37 0.114201 1 Ca dyy 79 -0.047892 2 O dyz
51 -0.040893 1 Ca dzz 49 0.038087 1 Ca dyy
Vector 56 Occ=0.000000D+00 E= 1.876861D+00
MO Center= -5.3D-01, -2.6D-16, -2.4D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.146423 1 Ca dzz 43 -1.124026 1 Ca dyy
37 1.040549 1 Ca dyy 39 -1.036541 1 Ca dzz
49 0.363956 1 Ca dyy 51 -0.351639 1 Ca dzz
44 0.250656 1 Ca dyz 38 -0.229307 1 Ca dyz
50 -0.079015 1 Ca dyz 6 -0.030011 1 Ca s
Vector 57 Occ=0.000000D+00 E= 1.946713D+00
MO Center= -4.2D-01, 1.6D-16, -7.1D-18, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.286900 1 Ca dxy 35 -2.025045 1 Ca dxy
47 -0.811863 1 Ca dxy 42 -0.383719 1 Ca dxz
76 0.341694 2 O dxy 36 0.339782 1 Ca dxz
67 0.242244 2 O py 48 0.136223 1 Ca dxz
63 -0.125197 2 O py 29 -0.122840 1 Ca py
Vector 58 Occ=0.000000D+00 E= 1.951304D+00
MO Center= -4.1D-01, -9.4D-17, -3.1D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.281938 1 Ca dxz 36 -2.019321 1 Ca dxz
48 -0.801892 1 Ca dxz 41 0.382887 1 Ca dxy
77 0.364427 2 O dxz 35 -0.338823 1 Ca dxy
68 0.241420 2 O pz 47 -0.134549 1 Ca dxy
64 -0.131177 2 O pz 30 -0.121211 1 Ca pz
Vector 59 Occ=0.000000D+00 E= 2.352538D+00
MO Center= 6.8D-02, 6.4D-17, -8.2D-18, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.534006 1 Ca s 61 2.151128 2 O s
40 -2.052580 1 Ca dxx 65 -1.518793 2 O s
34 1.010108 1 Ca dxx 62 -0.989286 2 O px
25 -0.930544 1 Ca px 28 0.853173 1 Ca px
80 -0.758960 2 O dzz 78 -0.745695 2 O dyy
Vector 60 Occ=0.000000D+00 E= 2.806623D+00
MO Center= 1.5D+00, 1.9D-16, 4.6D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 7.020263 2 O s 78 -2.321795 2 O dyy
80 -2.324570 2 O dzz 65 -2.297244 2 O s
75 -2.251916 2 O dxx 7 0.960795 1 Ca s
57 -0.791419 2 O s 66 0.469771 2 O px
53 -0.381179 2 O s 28 0.359875 1 Ca px
Vector 61 Occ=0.000000D+00 E= 3.860879D+00
MO Center= -6.6D-01, -5.4D-14, 2.3D-13, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 24.829614 1 Ca s 5 -13.444058 1 Ca s
40 -6.180886 1 Ca dxx 43 -5.871218 1 Ca dyy
45 -5.870323 1 Ca dzz 7 3.095584 1 Ca s
37 -1.678574 1 Ca dyy 39 -1.679161 1 Ca dzz
4 1.569701 1 Ca s 34 -1.519780 1 Ca dxx
Vector 62 Occ=0.000000D+00 E= 3.957869D+00
MO Center= -5.3D-01, 8.5D-14, -1.4D-14, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.456576 1 Ca py 20 -2.115737 1 Ca py
26 -1.232408 1 Ca py 13 0.626362 1 Ca py
24 -0.411002 1 Ca pz 29 0.397096 1 Ca py
21 0.353977 1 Ca pz 32 -0.217096 1 Ca py
27 0.206191 1 Ca pz 14 -0.104795 1 Ca pz
Vector 63 Occ=0.000000D+00 E= 3.959549D+00
MO Center= -5.3D-01, -3.3D-14, -2.0D-13, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.456424 1 Ca pz 21 -2.115770 1 Ca pz
27 -1.232024 1 Ca pz 14 0.626361 1 Ca pz
23 0.410977 1 Ca py 30 0.397119 1 Ca pz
20 -0.353983 1 Ca py 33 -0.216980 1 Ca pz
26 -0.206126 1 Ca py 13 0.104795 1 Ca py
Vector 64 Occ=0.000000D+00 E= 4.107037D+00
MO Center= -3.7D-01, 1.7D-15, -8.8D-15, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.016205 1 Ca s 5 -3.339336 1 Ca s
22 2.681400 1 Ca px 19 -2.147140 1 Ca px
25 -1.689228 1 Ca px 40 -1.637941 1 Ca dxx
43 -1.457047 1 Ca dyy 45 -1.457210 1 Ca dzz
65 0.772725 2 O s 12 0.618958 1 Ca px
Vector 65 Occ=0.000000D+00 E= 4.865398D+00
MO Center= 1.5D+00, -1.7D-16, -3.7D-17, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.510941 2 O py 55 -1.257571 2 O py
63 -0.880022 2 O py 67 0.358394 2 O py
60 -0.253436 2 O pz 56 0.210937 2 O pz
64 0.147610 2 O pz 41 0.085290 1 Ca dxy
32 -0.060190 1 Ca py 68 -0.060115 2 O pz
Vector 66 Occ=0.000000D+00 E= 4.926366D+00
MO Center= 1.5D+00, -3.7D-17, -3.3D-17, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.507624 2 O pz 56 -1.258785 2 O pz
64 -0.874707 2 O pz 68 0.356288 2 O pz
59 0.252879 2 O py 55 -0.211141 2 O py
63 -0.146718 2 O py 42 0.084138 1 Ca dxz
33 -0.059840 1 Ca pz 67 0.059761 2 O py
Vector 67 Occ=0.000000D+00 E= 5.032941D+00
MO Center= 1.5D+00, 3.2D-17, -3.4D-17, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.856284 1 Ca s 58 1.619017 2 O px
54 -1.281953 2 O px 62 -1.161888 2 O px
61 0.973048 2 O s 66 0.619550 2 O px
46 -0.531783 1 Ca dxx 65 -0.524668 2 O s
49 -0.401952 1 Ca dyy 51 -0.401440 1 Ca dzz
Vector 68 Occ=0.000000D+00 E= 6.507795D+00
MO Center= 1.5D+00, 1.8D-17, 2.6D-16, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.984855 2 O dyy 74 -0.846214 2 O dzz
73 -0.632874 2 O dyz 78 -0.460767 2 O dyy
80 0.382820 2 O dzz 79 0.291570 2 O dyz
6 0.209259 1 Ca s 69 -0.120073 2 O dxx
5 -0.107397 1 Ca s 40 -0.091477 1 Ca dxx
Vector 69 Occ=0.000000D+00 E= 6.512791D+00
MO Center= 1.5D+00, -1.0D-16, 1.2D-16, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.842275 2 O dyz 79 -0.848689 2 O dyz
72 0.318397 2 O dyy 74 -0.318341 2 O dzz
78 -0.146680 2 O dyy 80 0.146649 2 O dzz
50 0.051603 1 Ca dyz
Vector 70 Occ=0.000000D+00 E= 6.553502D+00
MO Center= 1.5D+00, -1.2D-16, 4.0D-17, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.930687 2 O dxy 76 -0.936172 2 O dxy
71 -0.323839 2 O dxz 77 0.157027 2 O dxz
47 -0.142040 1 Ca dxy 23 0.096126 1 Ca py
26 -0.093178 1 Ca py 67 0.072191 2 O py
41 -0.071730 1 Ca dxy 20 -0.050403 1 Ca py
Vector 71 Occ=0.000000D+00 E= 6.610733D+00
MO Center= 1.5D+00, -1.2D-17, -5.5D-17, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.930709 2 O dxz 77 -0.933017 2 O dxz
70 0.323843 2 O dxy 76 -0.156497 2 O dxy
48 -0.140573 1 Ca dxz 24 0.094455 1 Ca pz
27 -0.092075 1 Ca pz 42 -0.071578 1 Ca dxz
68 0.071693 2 O pz 21 -0.049227 1 Ca pz
Vector 72 Occ=0.000000D+00 E= 6.815554D+00
MO Center= 1.5D+00, -1.1D-17, -6.6D-17, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.719824 1 Ca s 69 -1.137096 2 O dxx
5 -0.891290 1 Ca s 40 -0.766231 1 Ca dxx
74 0.681553 2 O dzz 61 0.600038 2 O s
75 0.577979 2 O dxx 80 -0.519420 2 O dzz
25 -0.485211 1 Ca px 72 0.479419 2 O dyy
Vector 73 Occ=0.000000D+00 E= 1.665290D+01
MO Center= -4.2D-01, 1.7D-16, -4.4D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 36.031506 1 Ca s 5 -9.847372 1 Ca s
40 -7.773461 1 Ca dxx 43 -7.653758 1 Ca dyy
45 -7.653695 1 Ca dzz 37 -6.913678 1 Ca dyy
39 -6.913739 1 Ca dzz 34 -6.860138 1 Ca dxx
3 -4.441143 1 Ca s 4 4.152913 1 Ca s
Vector 74 Occ=0.000000D+00 E= 1.712528D+01
MO Center= 1.4D+00, 9.0D-18, 4.4D-17, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 7.839566 2 O s 6 7.550562 1 Ca s
61 4.778732 2 O s 69 -3.227127 2 O dxx
72 -3.213166 2 O dyy 74 -3.215866 2 O dzz
78 -2.421754 2 O dyy 80 -2.420327 2 O dzz
5 -2.390607 1 Ca s 75 -2.381293 2 O dxx
Vector 75 Occ=0.000000D+00 E= 3.218751D+01
MO Center= -5.2D-01, 7.0D-17, 2.0D-15, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 94.555336 1 Ca s 34 -27.666976 1 Ca dxx
37 -27.734780 1 Ca dyy 39 -27.734820 1 Ca dzz
40 -19.239229 1 Ca dxx 43 -19.074544 1 Ca dyy
45 -19.074489 1 Ca dzz 4 -5.386175 1 Ca s
3 -3.869351 1 Ca s 7 3.433466 1 Ca s
Vector 76 Occ=0.000000D+00 E= 6.501675D+01
MO Center= 1.5D+00, -1.8D-19, 1.8D-17, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 5.272762 2 O s 61 4.432590 2 O s
53 -4.181702 2 O s 52 2.682273 2 O s
69 -2.178209 2 O dxx 72 -2.172662 2 O dyy
74 -2.172671 2 O dzz 6 2.043288 1 Ca s
78 -2.050479 2 O dyy 80 -2.050389 2 O dzz
Vector 77 Occ=0.000000D+00 E= 1.087542D+02
MO Center= -5.3D-01, -1.1D-17, 1.5D-17, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.103617 1 Ca py 13 -0.759785 1 Ca py
20 0.613429 1 Ca py 23 -0.442195 1 Ca py
26 0.192927 1 Ca py 11 -0.184961 1 Ca pz
14 0.127336 1 Ca pz 21 -0.102808 1 Ca pz
24 0.074110 1 Ca pz 29 -0.062639 1 Ca py
Vector 78 Occ=0.000000D+00 E= 1.087545D+02
MO Center= -5.3D-01, -1.7D-18, 1.1D-17, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.103617 1 Ca pz 14 -0.759789 1 Ca pz
21 0.613435 1 Ca pz 24 -0.442197 1 Ca pz
27 0.192925 1 Ca pz 10 0.184961 1 Ca py
13 -0.127337 1 Ca py 20 0.102809 1 Ca py
23 -0.074110 1 Ca py 30 -0.062640 1 Ca pz
Vector 79 Occ=0.000000D+00 E= 1.088716D+02
MO Center= -5.3D-01, -1.0D-19, 1.5D-17, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.119425 1 Ca px 12 -0.773729 1 Ca px
19 0.639262 1 Ca px 6 -0.491402 1 Ca s
22 -0.492568 1 Ca px 25 0.263078 1 Ca px
65 -0.147725 2 O s 40 0.116609 1 Ca dxx
37 0.112385 1 Ca dyy 39 0.112384 1 Ca dzz
Vector 80 Occ=0.000000D+00 E= 3.397374D+02
MO Center= -5.3D-01, 1.2D-18, 1.5D-16, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 22.741228 1 Ca s 34 -7.231107 1 Ca dxx
37 -7.243763 1 Ca dyy 39 -7.243764 1 Ca dzz
40 -4.565478 1 Ca dxx 43 -4.534202 1 Ca dyy
45 -4.534201 1 Ca dzz 4 -2.737986 1 Ca s
5 2.488005 1 Ca s 2 -2.028899 1 Ca s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.469670D+02
MO Center= -5.3D-01, -8.7D-20, 1.5D-17, r^2= 2.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.684974 1 Ca s 1 0.384341 1 Ca s
3 0.033410 1 Ca s 6 0.026651 1 Ca s
Vector 2 Occ=1.000000D+00 E=-1.977513D+01
MO Center= 1.5D+00, 2.5D-18, -3.5D-17, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.554084 2 O s 53 0.464161 2 O s
Vector 3 Occ=1.000000D+00 E=-1.607570D+01
MO Center= -5.3D-01, 1.7D-16, 2.0D-16, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.569885 1 Ca s 3 0.526423 1 Ca s
2 -0.341119 1 Ca s 1 -0.121094 1 Ca s
6 -0.098905 1 Ca s 5 0.090281 1 Ca s
Vector 4 Occ=1.000000D+00 E=-1.319004D+01
MO Center= -5.3D-01, -1.6D-16, 3.8D-17, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.904831 1 Ca py 14 -0.151734 1 Ca pz
10 0.094993 1 Ca py 20 0.076190 1 Ca py
Vector 5 Occ=1.000000D+00 E=-1.318964D+01
MO Center= -5.3D-01, 3.2D-17, 1.9D-16, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.904851 1 Ca pz 13 0.151737 1 Ca py
11 0.094998 1 Ca pz 21 0.076139 1 Ca pz
Vector 6 Occ=1.000000D+00 E=-1.318898D+01
MO Center= -5.3D-01, -1.7D-17, -2.9D-16, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.917545 1 Ca px 9 0.096337 1 Ca px
19 0.077176 1 Ca px
Vector 7 Occ=1.000000D+00 E=-2.179690D+00
MO Center= -5.3D-01, -1.7D-15, -2.3D-15, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.597675 1 Ca s 6 0.591465 1 Ca s
4 -0.468435 1 Ca s 3 -0.266949 1 Ca s
2 0.127382 1 Ca s 1 0.042450 1 Ca s
43 0.027804 1 Ca dyy 45 0.026905 1 Ca dzz
Vector 8 Occ=1.000000D+00 E=-1.418388D+00
MO Center= -4.6D-01, 1.0D-14, -1.7D-15, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.577919 1 Ca px 12 -0.325439 1 Ca px
25 0.278665 1 Ca px 19 0.276048 1 Ca px
57 0.086406 2 O s 61 0.045766 2 O s
9 -0.031267 1 Ca px 53 -0.029134 2 O s
58 -0.028065 2 O px
Vector 9 Occ=1.000000D+00 E=-1.417564D+00
MO Center= -5.3D-01, -8.5D-15, 1.1D-15, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.590224 1 Ca py 13 -0.329012 1 Ca py
20 0.277540 1 Ca py 26 0.278914 1 Ca py
24 -0.098915 1 Ca pz 14 0.055139 1 Ca pz
21 -0.046513 1 Ca pz 27 -0.046744 1 Ca pz
10 -0.031614 1 Ca py
Vector 10 Occ=1.000000D+00 E=-1.416224D+00
MO Center= -5.3D-01, -5.2D-17, 3.9D-15, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.590409 1 Ca pz 14 -0.329173 1 Ca pz
21 0.277896 1 Ca pz 27 0.278263 1 Ca pz
23 0.098947 1 Ca py 13 -0.055166 1 Ca py
20 0.046572 1 Ca py 26 0.046633 1 Ca py
11 -0.031629 1 Ca pz
Vector 11 Occ=1.000000D+00 E=-1.089943D+00
MO Center= 1.4D+00, -1.8D-15, -3.5D-16, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.559965 2 O s 61 0.471627 2 O s
53 -0.191355 2 O s 22 -0.144774 1 Ca px
52 -0.123592 2 O s 6 -0.082029 1 Ca s
12 0.077224 1 Ca px 7 0.070593 1 Ca s
19 -0.069477 1 Ca px 25 -0.059141 1 Ca px
Vector 12 Occ=1.000000D+00 E=-5.226930D-01
MO Center= 1.4D+00, 4.2D-16, 4.2D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.429409 2 O px 58 0.404862 2 O px
7 -0.328713 1 Ca s 54 0.279447 2 O px
65 0.224363 2 O s 6 0.178677 1 Ca s
40 -0.122187 1 Ca dxx 57 0.116469 2 O s
28 -0.113636 1 Ca px 22 0.105442 1 Ca px
Vector 13 Occ=1.000000D+00 E=-5.086054D-01
MO Center= 1.4D+00, -1.2D-16, -1.2D-15, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.410391 2 O pz 60 0.395693 2 O pz
56 0.274430 2 O pz 48 0.192365 1 Ca dxz
42 0.125765 1 Ca dxz 36 0.110428 1 Ca dxz
63 0.068845 2 O py 30 0.067249 1 Ca pz
59 0.066388 2 O py 24 -0.061020 1 Ca pz
Vector 14 Occ=0.000000D+00 E=-2.604885D-01
MO Center= -1.1D+00, 1.9D-14, -5.2D-15, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.566767 1 Ca s 8 0.377959 1 Ca s
28 -0.316579 1 Ca px 6 -0.252568 1 Ca s
5 -0.206078 1 Ca s 49 0.155567 1 Ca dyy
4 0.124802 1 Ca s 46 -0.097192 1 Ca dxx
22 0.082871 1 Ca px 34 -0.077784 1 Ca dxx
Vector 15 Occ=0.000000D+00 E=-2.553689D-01
MO Center= 1.0D+00, 8.5D-15, -2.0D-15, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.464503 1 Ca dxy 63 0.287757 2 O py
59 0.281406 2 O py 35 0.248808 1 Ca dxy
41 0.249820 1 Ca dxy 55 0.191116 2 O py
29 0.182940 1 Ca py 67 0.176109 2 O py
48 -0.077946 1 Ca dxz 23 -0.073114 1 Ca py
Vector 16 Occ=0.000000D+00 E=-1.878497D-01
MO Center= -1.1D+00, -8.2D-14, 3.0D-14, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.791032 1 Ca py 47 -0.543826 1 Ca dxy
35 -0.266503 1 Ca dxy 41 -0.251967 1 Ca dxy
32 0.198041 1 Ca py 23 -0.158576 1 Ca py
30 -0.131523 1 Ca pz 67 -0.097796 2 O py
48 0.090290 1 Ca dxz 13 0.068965 1 Ca py
Vector 17 Occ=0.000000D+00 E=-1.853776D-01
MO Center= -1.1D+00, 2.2D-14, -4.6D-16, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.728114 1 Ca pz 48 -0.611626 1 Ca dxz
36 -0.298806 1 Ca dxz 42 -0.278449 1 Ca dxz
33 0.237771 1 Ca pz 24 -0.152401 1 Ca pz
29 0.120897 1 Ca py 68 -0.109479 2 O pz
47 -0.101731 1 Ca dxy 64 0.074560 2 O pz
Vector 18 Occ=0.000000D+00 E=-1.812972D-01
MO Center= -8.1D-01, 9.0D-14, -4.3D-14, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.555636 1 Ca px 49 0.521980 1 Ca dyy
65 -0.341358 2 O s 51 -0.325964 1 Ca dzz
50 -0.293414 1 Ca dyz 7 0.266186 1 Ca s
37 0.267313 1 Ca dyy 43 0.243489 1 Ca dyy
46 -0.194868 1 Ca dxx 45 -0.171730 1 Ca dzz
Vector 19 Occ=0.000000D+00 E=-1.764642D-01
MO Center= -5.2D-01, -1.5D-14, -1.2D-14, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.036547 1 Ca dyz 38 0.549516 1 Ca dyz
44 0.533466 1 Ca dyz 49 0.179110 1 Ca dyy
51 -0.178982 1 Ca dzz 37 0.094972 1 Ca dyy
39 -0.094846 1 Ca dzz 43 0.092145 1 Ca dyy
45 -0.092101 1 Ca dzz
Vector 20 Occ=0.000000D+00 E=-1.712794D-01
MO Center= -9.0D-01, -1.5D-14, 2.3D-14, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.678721 1 Ca px 7 0.545983 1 Ca s
65 -0.520080 2 O s 51 0.411049 1 Ca dzz
46 -0.356549 1 Ca dxx 39 0.243840 1 Ca dzz
61 0.243280 2 O s 45 0.219291 1 Ca dzz
50 0.207572 1 Ca dyz 31 0.206205 1 Ca px
Vector 21 Occ=0.000000D+00 E=-1.205883D-01
MO Center= -2.1D-01, -4.6D-15, 1.9D-14, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.893188 1 Ca dxz 36 0.519375 1 Ca dxz
42 0.506625 1 Ca dxz 33 0.435021 1 Ca pz
30 0.339646 1 Ca pz 64 -0.218977 2 O pz
68 -0.175688 2 O pz 47 0.149984 1 Ca dxy
60 -0.148591 2 O pz 56 -0.106449 2 O pz
Vector 22 Occ=0.000000D+00 E=-9.765185D-02
MO Center= 5.9D-02, 3.0D-13, -5.1D-14, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.877236 1 Ca dxy 35 0.474322 1 Ca dxy
32 0.452510 1 Ca py 41 0.446187 1 Ca dxy
63 -0.319206 2 O py 67 -0.316599 2 O py
29 0.253573 1 Ca py 59 -0.222343 2 O py
55 -0.155355 2 O py 48 -0.147276 1 Ca dxz
Vector 23 Occ=0.000000D+00 E=-9.108482D-02
MO Center= -7.3D-01, -3.6D-13, 2.9D-14, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.155604 1 Ca s 15 -0.817005 1 Ca s
8 -0.735599 1 Ca s 28 -0.449757 1 Ca px
65 0.315846 2 O s 46 -0.209246 1 Ca dxx
5 -0.168280 1 Ca s 40 -0.121587 1 Ca dxx
16 0.086970 1 Ca px 34 -0.085938 1 Ca dxx
Vector 24 Occ=0.000000D+00 E=-8.370599D-02
MO Center= -9.4D-01, -5.2D-15, 2.9D-15, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.798420 1 Ca px 46 0.417497 1 Ca dxx
61 -0.319674 2 O s 8 0.304383 1 Ca s
65 -0.248975 2 O s 16 0.244276 1 Ca px
7 0.215232 1 Ca s 15 -0.210494 1 Ca s
34 0.170204 1 Ca dxx 40 0.154364 1 Ca dxx
Vector 25 Occ=0.000000D+00 E=-6.304703D-02
MO Center= -4.5D-01, 1.7D-14, 1.1D-13, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.827377 1 Ca pz 30 -0.713497 1 Ca pz
33 0.245534 1 Ca pz 48 -0.158905 1 Ca dxz
17 0.138830 1 Ca py 42 -0.121315 1 Ca dxz
29 -0.119762 1 Ca py 36 -0.119440 1 Ca dxz
68 0.104506 2 O pz 24 0.094067 1 Ca pz
Vector 26 Occ=0.000000D+00 E=-6.219275D-02
MO Center= -3.6D-01, -2.3D-14, 4.1D-15, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.837925 1 Ca py 29 -0.714839 1 Ca py
47 -0.255824 1 Ca dxy 32 0.201381 1 Ca py
67 0.168487 2 O py 35 -0.150731 1 Ca dxy
41 -0.142550 1 Ca dxy 18 -0.140663 1 Ca pz
30 0.119953 1 Ca pz 63 0.101497 2 O py
Vector 27 Occ=0.000000D+00 E=-4.069160D-02
MO Center= 2.0D-01, -1.6D-14, 6.1D-15, r^2= 6.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.537175 1 Ca px 31 -1.333153 1 Ca px
7 -0.582695 1 Ca s 65 0.285455 2 O s
61 0.266140 2 O s 46 -0.259498 1 Ca dxx
15 0.178521 1 Ca s 51 0.150025 1 Ca dzz
49 0.148175 1 Ca dyy 62 -0.125193 2 O px
Vector 28 Occ=0.000000D+00 E=-2.946460D-02
MO Center= -1.1D+00, 1.0D-12, -4.6D-13, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.458757 1 Ca s 7 -2.817665 1 Ca s
15 -1.588198 1 Ca s 28 0.857583 1 Ca px
65 -0.664421 2 O s 31 -0.587206 1 Ca px
46 0.428040 1 Ca dxx 5 0.376116 1 Ca s
16 0.270591 1 Ca px 40 0.262985 1 Ca dxx
Vector 29 Occ=0.000000D+00 E=-2.030662D-02
MO Center= -4.5D-01, 3.5D-14, 2.1D-13, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.089708 1 Ca pz 18 -1.503461 1 Ca pz
30 -1.153499 1 Ca pz 32 0.355423 1 Ca py
17 -0.255718 1 Ca py 29 -0.196180 1 Ca py
24 0.117022 1 Ca pz 68 0.093523 2 O pz
42 -0.088461 1 Ca dxz 36 -0.085066 1 Ca dxz
Vector 30 Occ=0.000000D+00 E=-1.995520D-02
MO Center= -4.1D-01, -9.9D-13, 1.7D-13, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.091286 1 Ca py 17 -1.497071 1 Ca py
29 -1.152088 1 Ca py 33 -0.355704 1 Ca pz
18 0.254629 1 Ca pz 30 0.195962 1 Ca pz
67 0.136766 2 O py 47 -0.123913 1 Ca dxy
23 0.110971 1 Ca py 35 -0.083012 1 Ca dxy
Vector 31 Occ=0.000000D+00 E= 3.416613D-02
MO Center= 2.4D-01, 3.7D-15, -1.2D-14, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.257886 1 Ca s 28 2.781742 1 Ca px
31 -1.927051 1 Ca px 65 -1.601212 2 O s
8 -1.485942 1 Ca s 66 0.998165 2 O px
16 0.902235 1 Ca px 61 -0.857271 2 O s
46 0.746403 1 Ca dxx 15 0.375865 1 Ca s
Vector 32 Occ=0.000000D+00 E= 7.535738D-02
MO Center= 1.5D+00, -2.1D-14, 3.4D-15, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.523846 2 O py 63 -0.672469 2 O py
29 -0.397350 1 Ca py 32 -0.332298 1 Ca py
68 -0.254683 2 O pz 41 -0.210995 1 Ca dxy
35 -0.173746 1 Ca dxy 59 -0.158555 2 O py
55 -0.153488 2 O py 47 -0.141210 1 Ca dxy
Vector 33 Occ=0.000000D+00 E= 8.291802D-02
MO Center= 8.0D-01, 6.7D-15, -1.1D-14, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 5.502544 2 O s 7 -3.398121 1 Ca s
61 -2.546309 2 O s 28 -2.383446 1 Ca px
66 -1.172003 2 O px 8 -0.369827 1 Ca s
6 -0.366856 1 Ca s 49 0.345277 1 Ca dyy
51 0.332819 1 Ca dzz 57 0.295054 2 O s
Vector 34 Occ=0.000000D+00 E= 8.707380D-02
MO Center= 1.5D+00, 1.5D-15, 9.9D-15, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.557128 2 O pz 64 -0.568613 2 O pz
30 -0.445382 1 Ca pz 33 -0.296913 1 Ca pz
67 0.260293 2 O py 42 -0.222379 1 Ca dxz
36 -0.198879 1 Ca dxz 48 -0.190792 1 Ca dxz
18 0.115261 1 Ca pz 56 -0.115418 2 O pz
Vector 35 Occ=0.000000D+00 E= 1.365226D-01
MO Center= 1.7D+00, 7.0D-16, 8.0D-16, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 3.943022 2 O s 66 -3.244429 2 O px
28 -2.401468 1 Ca px 7 -2.307690 1 Ca s
61 -1.477545 2 O s 31 0.924646 1 Ca px
62 0.642313 2 O px 51 -0.531823 1 Ca dzz
49 -0.482237 1 Ca dyy 46 -0.424418 1 Ca dxx
Vector 36 Occ=0.000000D+00 E= 2.240949D-01
MO Center= -5.2D-01, -2.4D-15, -4.3D-15, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.837019 1 Ca dyy 51 -0.587699 1 Ca dzz
50 -0.491199 1 Ca dyz 45 0.488412 1 Ca dzz
43 -0.437941 1 Ca dyy 39 0.338804 1 Ca dzz
37 -0.333971 1 Ca dyy 7 -0.324154 1 Ca s
44 0.319381 1 Ca dyz 38 0.231931 1 Ca dyz
Vector 37 Occ=0.000000D+00 E= 2.258790D-01
MO Center= -5.2D-01, 6.1D-16, -1.2D-15, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.431010 1 Ca dyz 44 -0.925411 1 Ca dyz
38 -0.672616 1 Ca dyz 49 0.246460 1 Ca dyy
51 -0.246890 1 Ca dzz 43 -0.159582 1 Ca dyy
45 0.159457 1 Ca dzz 37 -0.115953 1 Ca dyy
39 0.115956 1 Ca dzz
Vector 38 Occ=0.000000D+00 E= 2.900266D-01
MO Center= -3.2D-01, -8.3D-16, 1.6D-15, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.007542 1 Ca dxy 41 -0.921733 1 Ca dxy
67 -0.750668 2 O py 35 -0.656884 1 Ca dxy
29 0.420463 1 Ca py 48 -0.336524 1 Ca dxz
42 0.154511 1 Ca dxz 68 0.125843 2 O pz
36 0.110117 1 Ca dxz 63 -0.079549 2 O py
Vector 39 Occ=0.000000D+00 E= 3.034390D-01
MO Center= -2.9D-01, -7.7D-17, -3.6D-15, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.024037 1 Ca dxz 42 -0.899566 1 Ca dxz
68 -0.757284 2 O pz 36 -0.651735 1 Ca dxz
30 0.443863 1 Ca pz 47 0.339297 1 Ca dxy
41 -0.150797 1 Ca dxy 67 -0.126939 2 O py
35 -0.109248 1 Ca dxy 64 -0.080196 2 O pz
Vector 40 Occ=0.000000D+00 E= 3.308518D-01
MO Center= -1.2D+00, 2.7D-15, -8.7D-16, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 4.979992 2 O s 28 -3.884071 1 Ca px
46 -2.939798 1 Ca dxx 66 -2.054825 2 O px
6 1.090749 1 Ca s 31 0.945880 1 Ca px
7 -0.899224 1 Ca s 8 -0.889095 1 Ca s
43 -0.761624 1 Ca dyy 45 -0.763703 1 Ca dzz
Vector 41 Occ=0.000000D+00 E= 5.386768D-01
MO Center= -5.2D-01, 2.1D-12, -3.6D-13, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.849420 1 Ca py 23 -1.221378 1 Ca py
29 -1.121268 1 Ca py 32 0.688768 1 Ca py
27 -0.309773 1 Ca pz 17 -0.294606 1 Ca py
13 0.207881 1 Ca py 24 0.204577 1 Ca pz
30 0.187814 1 Ca pz 33 -0.115363 1 Ca pz
Vector 42 Occ=0.000000D+00 E= 5.396514D-01
MO Center= -3.2D-01, -2.4D-12, -1.3D-12, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 27.815270 1 Ca s 49 -7.862805 1 Ca dyy
51 -7.883574 1 Ca dzz 46 -7.297264 1 Ca dxx
8 -6.461674 1 Ca s 5 -4.522105 1 Ca s
6 4.490158 1 Ca s 40 -3.715126 1 Ca dxx
43 -3.700001 1 Ca dyy 45 -3.693495 1 Ca dzz
Vector 43 Occ=0.000000D+00 E= 5.424966D-01
MO Center= -5.2D-01, 2.7D-13, 1.6D-12, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.848015 1 Ca pz 24 -1.217935 1 Ca pz
30 -1.125983 1 Ca pz 33 0.694867 1 Ca pz
26 0.309535 1 Ca py 18 -0.296991 1 Ca pz
14 0.207000 1 Ca pz 23 -0.204000 1 Ca py
29 -0.188593 1 Ca py 48 -0.128033 1 Ca dxz
Vector 44 Occ=0.000000D+00 E= 7.079465D-01
MO Center= -2.6D-01, 1.4D-16, 5.9D-16, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 3.804574 2 O s 7 -2.201209 1 Ca s
25 -2.094269 1 Ca px 28 -1.688108 1 Ca px
46 -1.612508 1 Ca dxx 66 -1.616728 2 O px
22 1.262906 1 Ca px 61 -0.486844 2 O s
62 -0.400219 2 O px 6 -0.261035 1 Ca s
Vector 45 Occ=0.000000D+00 E= 7.552092D-01
MO Center= -3.5D-01, -3.5D-15, 2.3D-14, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.504838 1 Ca s 7 3.557494 1 Ca s
5 -2.696576 1 Ca s 43 -2.592400 1 Ca dyy
45 -2.593473 1 Ca dzz 61 -2.491796 2 O s
40 -2.428714 1 Ca dxx 8 -1.797341 1 Ca s
57 0.895165 2 O s 39 -0.651630 1 Ca dzz
Vector 46 Occ=0.000000D+00 E= 8.525483D-01
MO Center= 1.5D+00, 1.7D-15, 1.5D-15, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 6.546733 2 O s 65 -3.784891 2 O s
6 2.521932 1 Ca s 57 -2.342291 2 O s
7 2.119424 1 Ca s 75 -1.226174 2 O dxx
78 -1.130335 2 O dyy 80 -1.134894 2 O dzz
28 0.944368 1 Ca px 40 -0.948017 1 Ca dxx
Vector 47 Occ=0.000000D+00 E= 9.595479D-01
MO Center= 1.4D+00, -7.5D-16, 4.7D-16, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.638151 2 O py 59 -0.903051 2 O py
67 -0.833766 2 O py 55 -0.259555 2 O py
64 -0.257571 2 O pz 26 -0.192642 1 Ca py
35 -0.165273 1 Ca dxy 60 0.142563 2 O pz
29 0.139779 1 Ca py 47 -0.131960 1 Ca dxy
Vector 48 Occ=0.000000D+00 E= 9.610289D-01
MO Center= 1.4D+00, -1.8D-18, -3.0D-15, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.658869 2 O pz 60 -0.860763 2 O pz
68 -0.835364 2 O pz 56 -0.260492 2 O pz
63 0.261268 2 O py 27 -0.200408 1 Ca pz
36 -0.168579 1 Ca dxz 48 -0.152693 1 Ca dxz
59 -0.135002 2 O py 30 0.134249 1 Ca pz
Vector 49 Occ=0.000000D+00 E= 1.118112D+00
MO Center= 1.4D+00, -5.7D-17, 8.4D-16, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 8.086210 1 Ca s 6 3.690234 1 Ca s
61 2.326276 2 O s 5 -2.099673 1 Ca s
62 -2.038508 2 O px 46 -2.024614 1 Ca dxx
40 -1.915106 1 Ca dxx 65 -1.884179 2 O s
49 -1.810000 1 Ca dyy 51 -1.816813 1 Ca dzz
Vector 50 Occ=0.000000D+00 E= 1.412090D+00
MO Center= 1.5D+00, -6.0D-16, -1.7D-16, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.644066 2 O dyz 78 0.284041 2 O dyy
80 -0.284074 2 O dzz 50 -0.138156 1 Ca dyz
38 0.044134 1 Ca dyz
Vector 51 Occ=0.000000D+00 E= 1.423336D+00
MO Center= 1.5D+00, -5.0D-16, 6.8D-17, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -0.846520 2 O dzz 78 0.799291 2 O dyy
79 -0.568726 2 O dyz 6 0.129700 1 Ca s
49 -0.082894 1 Ca dyy 7 0.061046 1 Ca s
5 -0.057436 1 Ca s 51 0.054971 1 Ca dzz
43 -0.054502 1 Ca dyy 45 -0.049256 1 Ca dzz
Vector 52 Occ=0.000000D+00 E= 1.447147D+00
MO Center= 1.4D+00, -4.0D-16, -8.6D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.720505 2 O dxy 47 0.613592 1 Ca dxy
41 -0.420187 1 Ca dxy 35 0.403843 1 Ca dxy
67 -0.319238 2 O py 77 -0.287665 2 O dxz
26 0.214035 1 Ca py 29 0.121322 1 Ca py
23 -0.119559 1 Ca py 48 -0.102585 1 Ca dxz
Vector 53 Occ=0.000000D+00 E= 1.451432D+00
MO Center= 1.4D+00, 2.1D-17, 7.2D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.719840 2 O dxz 48 0.626002 1 Ca dxz
42 -0.422299 1 Ca dxz 36 0.404569 1 Ca dxz
68 -0.327514 2 O pz 76 0.287552 2 O dxy
27 0.215074 1 Ca pz 30 0.127282 1 Ca pz
24 -0.120301 1 Ca pz 47 0.104672 1 Ca dxy
Vector 54 Occ=0.000000D+00 E= 1.620553D+00
MO Center= 5.6D-01, 3.1D-16, -2.7D-17, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 2.360270 2 O s 6 2.158364 1 Ca s
7 -1.821489 1 Ca s 28 -1.230465 1 Ca px
25 -1.002583 1 Ca px 43 -0.950015 1 Ca dyy
45 -0.937224 1 Ca dzz 66 -0.915761 2 O px
75 0.901121 2 O dxx 34 -0.861361 1 Ca dxx
Vector 55 Occ=0.000000D+00 E= 1.876358D+00
MO Center= -5.3D-01, -9.3D-16, -1.4D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -1.447590 1 Ca dyz 38 1.324610 1 Ca dyz
45 -0.890332 1 Ca dzz 43 0.875986 1 Ca dyy
37 -0.808051 1 Ca dyy 39 0.808314 1 Ca dzz
50 0.455394 1 Ca dyz 51 0.289342 1 Ca dzz
49 -0.265957 1 Ca dyy 7 -0.041355 1 Ca s
Vector 56 Occ=0.000000D+00 E= 1.876421D+00
MO Center= -5.3D-01, 1.4D-15, -1.6D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -1.766600 1 Ca dyz 38 1.616388 1 Ca dyz
45 0.726463 1 Ca dzz 43 -0.721137 1 Ca dyy
37 0.662262 1 Ca dyy 39 -0.662336 1 Ca dzz
50 0.556097 1 Ca dyz 51 -0.231991 1 Ca dzz
49 0.223392 1 Ca dyy 79 -0.038539 2 O dyz
Vector 57 Occ=0.000000D+00 E= 1.947391D+00
MO Center= -4.1D-01, 6.3D-17, -2.3D-17, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.278358 1 Ca dxy 35 -2.019278 1 Ca dxy
47 -0.795448 1 Ca dxy 42 -0.382819 1 Ca dxz
76 0.372288 2 O dxy 36 0.339284 1 Ca dxz
67 0.241935 2 O py 48 0.133657 1 Ca dxz
63 -0.133069 2 O py 29 -0.116315 1 Ca py
Vector 58 Occ=0.000000D+00 E= 1.952804D+00
MO Center= -4.0D-01, -6.0D-17, -5.0D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.280932 1 Ca dxz 36 -2.016734 1 Ca dxz
48 -0.801892 1 Ca dxz 41 0.383248 1 Ca dxy
77 0.372978 2 O dxz 35 -0.338860 1 Ca dxy
68 0.241707 2 O pz 47 -0.134733 1 Ca dxy
64 -0.132131 2 O pz 30 -0.121490 1 Ca pz
Vector 59 Occ=0.000000D+00 E= 2.357467D+00
MO Center= 9.0D-02, 9.3D-17, -2.2D-17, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.532742 1 Ca s 61 2.168385 2 O s
40 -2.053570 1 Ca dxx 65 -1.510852 2 O s
34 0.998491 1 Ca dxx 62 -0.994890 2 O px
25 -0.935937 1 Ca px 28 0.846034 1 Ca px
78 -0.772862 2 O dyy 80 -0.763197 2 O dzz
Vector 60 Occ=0.000000D+00 E= 2.852308D+00
MO Center= 1.5D+00, 7.7D-17, 5.9D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 6.919533 2 O s 78 -2.304424 2 O dyy
80 -2.301211 2 O dzz 65 -2.277641 2 O s
75 -2.240214 2 O dxx 7 0.923028 1 Ca s
57 -0.736576 2 O s 66 0.462798 2 O px
53 -0.384766 2 O s 28 0.360063 1 Ca px
Vector 61 Occ=0.000000D+00 E= 3.861073D+00
MO Center= -6.6D-01, 7.7D-15, 2.2D-13, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 24.825639 1 Ca s 5 -13.439354 1 Ca s
40 -6.180496 1 Ca dxx 43 -5.869390 1 Ca dyy
45 -5.870352 1 Ca dzz 7 3.102605 1 Ca s
37 -1.680183 1 Ca dyy 39 -1.679584 1 Ca dzz
4 1.568838 1 Ca s 34 -1.520356 1 Ca dxx
Vector 62 Occ=0.000000D+00 E= 3.957210D+00
MO Center= -5.3D-01, 2.7D-14, -4.5D-15, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.456676 1 Ca py 20 -2.116119 1 Ca py
26 -1.232285 1 Ca py 13 0.626535 1 Ca py
24 -0.409146 1 Ca pz 29 0.397832 1 Ca py
21 0.352429 1 Ca pz 32 -0.217111 1 Ca py
27 0.205230 1 Ca pz 14 -0.104346 1 Ca pz
Vector 63 Occ=0.000000D+00 E= 3.959521D+00
MO Center= -5.3D-01, -3.4D-14, -2.1D-13, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.457061 1 Ca pz 21 -2.116015 1 Ca pz
27 -1.232640 1 Ca pz 14 0.626392 1 Ca pz
23 0.409211 1 Ca py 30 0.397299 1 Ca pz
20 -0.352411 1 Ca py 33 -0.217040 1 Ca pz
26 -0.205290 1 Ca py 13 0.104322 1 Ca py
Vector 64 Occ=0.000000D+00 E= 4.107711D+00
MO Center= -3.7D-01, -4.9D-16, -9.0D-15, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.071599 1 Ca s 5 -3.365141 1 Ca s
22 2.680161 1 Ca px 19 -2.146286 1 Ca px
25 -1.686656 1 Ca px 40 -1.649866 1 Ca dxx
43 -1.470366 1 Ca dyy 45 -1.470731 1 Ca dzz
65 0.771174 2 O s 12 0.618681 1 Ca px
Vector 65 Occ=0.000000D+00 E= 4.947421D+00
MO Center= 1.5D+00, 2.0D-17, 1.2D-17, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.501228 2 O pz 56 -1.259587 2 O pz
64 -0.866420 2 O pz 68 0.352767 2 O pz
59 0.259537 2 O py 55 -0.217848 2 O py
63 -0.149749 2 O py 42 0.082671 1 Ca dxz
67 0.060978 2 O py 33 -0.059477 1 Ca pz
Vector 66 Occ=0.000000D+00 E= 4.954037D+00
MO Center= 1.5D+00, -2.3D-16, 1.2D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.486206 2 O py 55 -1.265380 2 O py
63 -0.849491 2 O py 67 0.347079 2 O py
60 -0.257081 2 O pz 56 0.218796 2 O pz
64 0.146985 2 O pz 41 0.080142 1 Ca dxy
68 -0.060047 2 O pz 32 -0.058664 1 Ca py
Vector 67 Occ=0.000000D+00 E= 5.045225D+00
MO Center= 1.5D+00, 1.2D-17, 6.2D-17, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.832829 1 Ca s 58 1.613831 2 O px
54 -1.284187 2 O px 62 -1.152385 2 O px
61 0.941178 2 O s 66 0.610308 2 O px
46 -0.528017 1 Ca dxx 65 -0.506381 2 O s
49 -0.397207 1 Ca dyy 51 -0.397622 1 Ca dzz
Vector 68 Occ=0.000000D+00 E= 6.657884D+00
MO Center= 1.5D+00, -5.7D-17, 6.5D-17, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.763296 2 O dyz 79 -0.805904 2 O dyz
74 -0.422882 2 O dzz 72 0.407539 2 O dyy
80 0.193578 2 O dzz 78 -0.185351 2 O dyy
50 0.048863 1 Ca dyz
Vector 69 Occ=0.000000D+00 E= 6.659082D+00
MO Center= 1.5D+00, -1.3D-16, -3.5D-16, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.930348 2 O dxz 77 -0.927921 2 O dxz
70 0.326212 2 O dxy 76 -0.156812 2 O dxy
48 -0.140189 1 Ca dxz 24 0.093443 1 Ca pz
27 -0.091319 1 Ca pz 68 0.071429 2 O pz
42 -0.070910 1 Ca dxz 21 -0.048527 1 Ca pz
Vector 70 Occ=0.000000D+00 E= 6.659880D+00
MO Center= 1.5D+00, 1.4D-16, 5.6D-16, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.946396 2 O dzz 73 0.827626 2 O dyz
72 -0.804722 2 O dyy 80 -0.435800 2 O dzz
79 -0.376483 2 O dyz 78 0.359476 2 O dyy
6 0.199012 1 Ca s 69 -0.122736 2 O dxx
5 -0.100485 1 Ca s 40 -0.087627 1 Ca dxx
Vector 71 Occ=0.000000D+00 E= 6.697874D+00
MO Center= 1.5D+00, 2.5D-17, 2.1D-17, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.930339 2 O dxy 76 -0.927862 2 O dxy
71 -0.326211 2 O dxz 77 0.156799 2 O dxz
47 -0.140250 1 Ca dxy 23 0.093030 1 Ca py
26 -0.091185 1 Ca py 41 -0.071016 1 Ca dxy
67 0.070508 2 O py 35 0.048684 1 Ca dxy
Vector 72 Occ=0.000000D+00 E= 6.897243D+00
MO Center= 1.5D+00, -2.3D-17, -5.9D-17, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.687036 1 Ca s 69 -1.143831 2 O dxx
5 -0.873655 1 Ca s 40 -0.754653 1 Ca dxx
72 0.677324 2 O dyy 61 0.640874 2 O s
75 0.555587 2 O dxx 78 -0.533224 2 O dyy
25 -0.480848 1 Ca px 74 0.469750 2 O dzz
Vector 73 Occ=0.000000D+00 E= 1.665592D+01
MO Center= -4.5D-01, -3.1D-17, -3.6D-16, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 36.251141 1 Ca s 5 -9.916079 1 Ca s
40 -7.822089 1 Ca dxx 43 -7.701528 1 Ca dyy
45 -7.701578 1 Ca dzz 37 -6.952951 1 Ca dyy
39 -6.952954 1 Ca dzz 34 -6.899487 1 Ca dxx
3 -4.469290 1 Ca s 4 4.181641 1 Ca s
Vector 74 Occ=0.000000D+00 E= 1.719766D+01
MO Center= 1.4D+00, 1.5D-18, 5.9D-17, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 7.881466 2 O s 6 6.435941 1 Ca s
61 4.798902 2 O s 69 -3.242268 2 O dxx
72 -3.235338 2 O dyy 74 -3.232026 2 O dzz
78 -2.429385 2 O dyy 80 -2.430711 2 O dzz
75 -2.396015 2 O dxx 5 -2.086284 1 Ca s
Vector 75 Occ=0.000000D+00 E= 3.218779D+01
MO Center= -5.2D-01, -3.5D-17, 2.2D-15, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 94.552138 1 Ca s 34 -27.666634 1 Ca dxx
37 -27.734366 1 Ca dyy 39 -27.734381 1 Ca dzz
40 -19.238443 1 Ca dxx 43 -19.073836 1 Ca dyy
45 -19.073862 1 Ca dzz 4 -5.386428 1 Ca s
3 -3.869145 1 Ca s 7 3.434152 1 Ca s
Vector 76 Occ=0.000000D+00 E= 6.505640D+01
MO Center= 1.5D+00, -1.2D-19, 1.8D-17, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 5.281585 2 O s 61 4.441744 2 O s
53 -4.184198 2 O s 52 2.682163 2 O s
69 -2.182148 2 O dxx 72 -2.176265 2 O dyy
74 -2.176590 2 O dzz 6 2.044134 1 Ca s
78 -2.054347 2 O dyy 80 -2.054112 2 O dzz
Vector 77 Occ=0.000000D+00 E= 1.087544D+02
MO Center= -5.3D-01, -2.1D-18, 7.0D-18, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.103309 1 Ca pz 14 -0.759577 1 Ca pz
21 0.613263 1 Ca pz 24 -0.442075 1 Ca pz
27 0.192873 1 Ca pz 10 0.186789 1 Ca py
13 -0.128595 1 Ca py 20 0.103824 1 Ca py
23 -0.074843 1 Ca py 30 -0.062623 1 Ca pz
Vector 78 Occ=0.000000D+00 E= 1.087544D+02
MO Center= -5.3D-01, 2.5D-17, 9.8D-18, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.103309 1 Ca py 13 -0.759571 1 Ca py
20 0.613253 1 Ca py 23 -0.442066 1 Ca py
26 0.192868 1 Ca py 11 -0.186789 1 Ca pz
14 0.128594 1 Ca pz 21 -0.103823 1 Ca pz
24 0.074841 1 Ca pz 29 -0.062625 1 Ca py
Vector 79 Occ=0.000000D+00 E= 1.088716D+02
MO Center= -5.3D-01, 9.6D-20, 1.5D-17, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.119426 1 Ca px 12 -0.773727 1 Ca px
19 0.639260 1 Ca px 6 -0.491184 1 Ca s
22 -0.492566 1 Ca px 25 0.263072 1 Ca px
65 -0.147692 2 O s 40 0.116566 1 Ca dxx
37 0.112317 1 Ca dyy 39 0.112317 1 Ca dzz
Vector 80 Occ=0.000000D+00 E= 3.397375D+02
MO Center= -5.3D-01, 9.2D-19, 1.5D-16, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 22.741215 1 Ca s 34 -7.231116 1 Ca dxx
37 -7.243770 1 Ca dyy 39 -7.243770 1 Ca dzz
40 -4.565472 1 Ca dxx 43 -4.534199 1 Ca dyy
45 -4.534199 1 Ca dzz 4 -2.737992 1 Ca s
5 2.488031 1 Ca s 2 -2.028900 1 Ca s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.998 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 15 12 13 14 16 17 20 19 18
overlap 0.998 0.895 0.999 0.999 0.996 0.996 1.000 0.996 1.000 0.992
alpha 21 22 23 24 25 26 27 28 29 30
beta 22 21 23 24 26 25 27 28 30 29
overlap 0.906 0.998 0.999 0.999 0.989 0.999 0.999 0.998 0.999 1.000
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 35 37 36 39 38 40
overlap 0.994 0.973 0.999 0.984 0.986 1.000 0.997 1.000 0.999 1.000
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 43 42 44 45 46 47 48 49 51
overlap 0.999 1.000 0.999 1.000 0.999 0.999 0.996 1.000 0.999 0.996
alpha 51 52 53 54 55 56 57 58 59 60
beta 50 52 53 54 56 55 57 58 59 60
overlap 1.000 1.000 1.000 0.997 0.838 0.838 1.000 1.000 1.000 1.000
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 66 65 67 70 68 71
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.969 0.994 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 69 72 73 74 75 76 78 77 79 80
overlap 1.000 0.975 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7554 (Exact = 0.7500)
center of mass
--------------
x = 0.10325733 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 167.958961514910 0.000000000000
0.000000000000 0.000000000000 167.958961514910
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -14.000000 -13.000000 28.000000
1 1 0 0 -3.319687 -4.512913 -1.684446 2.877673
1 0 1 0 -0.000000 -0.000000 0.000000 0.000000
1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 2 0 0 -13.654547 -53.027985 -44.943343 84.316781
2 1 1 0 -0.000000 -0.000000 0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -9.922925 -5.611076 -4.311849 0.000000
2 0 1 1 -0.200342 -0.011087 -0.189255 0.000000
2 0 0 2 -11.083592 -5.675322 -5.408270 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 27
Alpha electrons : 14
Beta electrons : 13
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 80
number of shells: 31
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ca 1.80 112 19.0 590
O 0.60 49 12.0 434
Grid pruning is: on
Number of quadrature shells: 161
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=m06-2x formula=Ca1O1 charge=1 mult=2
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ca -0.992808 0.000000 0.000000 -0.010871 -0.000000 -0.000000
2 O 2.841730 0.000000 0.000000 0.010871 0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.72 |
----------------------------------------
| WALL | 0.01 | 0.89 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -752.51764784 -1.8D-02 0.01087 0.01087 0.13845 0.23981 31.0
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 2.02915 0.01087
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Ca1O1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ca 6-311++G(2d,2p) 20 51 9s8p3d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 27
Alpha electrons : 14
Beta electrons : 13
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 80
number of shells: 31
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ca 1.80 112 19.0 590
O 0.60 49 12.0 434
Grid pruning is: on
Number of quadrature shells: 161
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: ovcb theory=dft xc=m06-2x formula=Ca1O1 charge=1 mult=2
Time after variat. SCF: 32.2
Time prior to 1st pass: 32.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255792
Stack Space remaining (MW): 62.26 62258404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -752.5171967349 -7.96D+02 5.13D-04 6.61D-04 33.1
5.27D-04 6.22D-04
d= 0,ls=0.0,diis 2 -752.5177005651 -5.04D-04 1.15D-04 9.62D-05 33.8
1.22D-04 6.86D-05
d= 0,ls=0.0,diis 3 -752.5177317585 -3.12D-05 6.16D-05 4.99D-05 34.4
7.57D-05 4.58D-05
d= 0,ls=0.0,diis 4 -752.5177517262 -2.00D-05 2.42D-05 3.93D-06 35.2
2.66D-05 2.32D-06
d= 0,ls=0.0,diis 5 -752.5177541707 -2.44D-06 6.62D-06 7.67D-08 35.9
1.22D-05 1.40D-07
d= 0,ls=0.0,diis 6 -752.5177543753 -2.05D-07 1.54D-06 6.79D-09 36.7
3.70D-06 7.69D-09
Total DFT energy = -752.517754375275
One electron energy = -1111.581610211011
Coulomb energy = 360.517642013848
Exchange-Corr. energy = -44.531386005624
Nuclear repulsion energy = 43.077599827512
Numeric. integr. density = 27.000001788038
Total iterative time = 4.6s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.469561D+02
MO Center= -4.9D-01, -4.5D-20, 1.5D-17, r^2= 2.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.684975 1 Ca s 1 0.384341 1 Ca s
3 0.033412 1 Ca s 6 0.026589 1 Ca s
Vector 2 Occ=1.000000D+00 E=-1.979612D+01
MO Center= 1.5D+00, -2.9D-17, 4.8D-17, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.553903 2 O s 53 0.464272 2 O s
Vector 3 Occ=1.000000D+00 E=-1.606440D+01
MO Center= -4.9D-01, -2.6D-16, -6.1D-16, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.569869 1 Ca s 3 0.526428 1 Ca s
2 -0.341119 1 Ca s 1 -0.121095 1 Ca s
6 -0.098923 1 Ca s 5 0.090322 1 Ca s
Vector 4 Occ=1.000000D+00 E=-1.317907D+01
MO Center= -4.9D-01, 1.8D-16, -1.4D-17, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.904788 1 Ca py 14 -0.151993 1 Ca pz
10 0.094990 1 Ca py 20 0.076177 1 Ca py
Vector 5 Occ=1.000000D+00 E=-1.317831D+01
MO Center= -4.9D-01, 1.2D-16, 6.7D-16, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.904812 1 Ca pz 13 0.151997 1 Ca py
11 0.094994 1 Ca pz 21 0.076122 1 Ca pz
Vector 6 Occ=1.000000D+00 E=-1.317767D+01
MO Center= -4.9D-01, 1.5D-18, 8.6D-18, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.917545 1 Ca px 9 0.096339 1 Ca px
19 0.077173 1 Ca px
Vector 7 Occ=1.000000D+00 E=-2.170483D+00
MO Center= -5.0D-01, 1.3D-15, -3.0D-15, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.597038 1 Ca s 6 0.589962 1 Ca s
4 -0.467847 1 Ca s 3 -0.266612 1 Ca s
2 0.127234 1 Ca s 1 0.042402 1 Ca s
43 0.028408 1 Ca dyy 45 0.027220 1 Ca dzz
Vector 8 Occ=1.000000D+00 E=-1.420255D+00
MO Center= -3.4D-01, -5.9D-16, 6.6D-17, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.556173 1 Ca px 12 -0.313766 1 Ca px
25 0.269452 1 Ca px 19 0.265435 1 Ca px
57 0.148760 2 O s 61 0.094551 2 O s
53 -0.050688 2 O s 58 -0.037283 2 O px
52 -0.032800 2 O s 9 -0.030151 1 Ca px
Vector 9 Occ=1.000000D+00 E=-1.409579D+00
MO Center= -5.0D-01, -1.7D-15, -1.2D-18, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.588895 1 Ca py 13 -0.328542 1 Ca py
26 0.280427 1 Ca py 20 0.277017 1 Ca py
24 -0.098927 1 Ca pz 14 0.055191 1 Ca pz
27 -0.047108 1 Ca pz 21 -0.046535 1 Ca pz
10 -0.031570 1 Ca py
Vector 10 Occ=1.000000D+00 E=-1.406376D+00
MO Center= -5.0D-01, 3.3D-16, 5.0D-15, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.588929 1 Ca pz 14 -0.328702 1 Ca pz
27 0.280008 1 Ca pz 21 0.277407 1 Ca pz
23 0.098933 1 Ca py 13 -0.055218 1 Ca py
26 0.047037 1 Ca py 20 0.046601 1 Ca py
11 -0.031585 1 Ca pz
Vector 11 Occ=1.000000D+00 E=-1.177369D+00
MO Center= 1.2D+00, -7.0D-16, 4.4D-16, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.555686 2 O s 61 0.463620 2 O s
22 -0.208347 1 Ca px 53 -0.189360 2 O s
52 -0.122243 2 O s 12 0.113627 1 Ca px
19 -0.100665 1 Ca px 25 -0.096677 1 Ca px
6 -0.074436 1 Ca s 7 0.063064 1 Ca s
Vector 12 Occ=1.000000D+00 E=-6.146810D-01
MO Center= 1.4D+00, 7.3D-17, 4.1D-17, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.431292 2 O py 63 0.414268 2 O py
55 0.296795 2 O py 47 0.121051 1 Ca dxy
41 0.087973 1 Ca dxy 35 0.073070 1 Ca dxy
60 -0.072457 2 O pz 64 -0.069597 2 O pz
23 -0.056009 1 Ca py 56 -0.049862 2 O pz
Vector 13 Occ=1.000000D+00 E=-5.653156D-01
MO Center= 1.3D+00, -2.2D-16, 1.6D-15, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.430214 2 O px 58 0.424978 2 O px
7 -0.307851 1 Ca s 54 0.291253 2 O px
65 0.215765 2 O s 6 0.158521 1 Ca s
22 0.115376 1 Ca px 57 0.112962 2 O s
40 -0.110073 1 Ca dxx 28 -0.098569 1 Ca px
Vector 14 Occ=1.000000D+00 E=-5.553797D-01
MO Center= 1.4D+00, -2.5D-17, -1.5D-15, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.416063 2 O pz 64 0.409581 2 O pz
56 0.286505 2 O pz 48 0.156410 1 Ca dxz
42 0.110592 1 Ca dxz 36 0.093938 1 Ca dxz
59 0.069899 2 O py 63 0.068810 2 O py
24 -0.060385 1 Ca pz 30 0.054409 1 Ca pz
Vector 15 Occ=0.000000D+00 E=-2.573832D-01
MO Center= -1.2D+00, 8.8D-14, -5.0D-14, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.661783 1 Ca s 8 0.381808 1 Ca s
28 -0.291505 1 Ca px 6 -0.246705 1 Ca s
5 -0.208301 1 Ca s 4 0.124350 1 Ca s
51 0.094791 1 Ca dzz 49 0.088208 1 Ca dyy
22 0.083958 1 Ca px 40 -0.074821 1 Ca dxx
Vector 16 Occ=0.000000D+00 E=-1.855079D-01
MO Center= -1.1D+00, 7.9D-14, -7.6D-15, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.750415 1 Ca py 47 -0.592504 1 Ca dxy
35 -0.277855 1 Ca dxy 41 -0.258314 1 Ca dxy
32 0.237824 1 Ca py 23 -0.149709 1 Ca py
30 -0.127497 1 Ca pz 67 -0.111449 2 O py
48 0.100584 1 Ca dxz 13 0.066160 1 Ca py
Vector 17 Occ=0.000000D+00 E=-1.840060D-01
MO Center= -1.1D+00, 2.0D-14, 8.8D-14, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.766759 1 Ca pz 48 -0.580404 1 Ca dxz
36 -0.271955 1 Ca dxz 42 -0.251552 1 Ca dxz
33 0.222933 1 Ca pz 24 -0.153539 1 Ca pz
29 0.130167 1 Ca py 68 -0.111346 2 O pz
47 -0.098615 1 Ca dxy 14 0.067426 1 Ca pz
Vector 18 Occ=0.000000D+00 E=-1.710815D-01
MO Center= -1.1D+00, -1.0D-14, 2.3D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.925806 1 Ca px 7 0.838012 1 Ca s
65 -0.774830 2 O s 46 -0.481730 1 Ca dxx
61 0.365668 2 O s 40 -0.234765 1 Ca dxx
31 0.233002 1 Ca px 34 -0.200193 1 Ca dxx
22 -0.155552 1 Ca px 51 0.147097 1 Ca dzz
Vector 19 Occ=0.000000D+00 E=-1.697587D-01
MO Center= -4.9D-01, -8.0D-15, -1.2D-14, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.048235 1 Ca dyz 38 0.548031 1 Ca dyz
44 0.533872 1 Ca dyz 49 0.171219 1 Ca dyy
51 -0.171121 1 Ca dzz 37 0.089304 1 Ca dyy
39 -0.089645 1 Ca dzz 43 0.087046 1 Ca dyy
45 -0.087257 1 Ca dzz
Vector 20 Occ=0.000000D+00 E=-1.695281D-01
MO Center= -5.0D-01, -2.4D-13, -2.6D-14, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -0.523276 1 Ca dzz 49 0.519255 1 Ca dyy
50 -0.340214 1 Ca dyz 37 0.282668 1 Ca dyy
43 0.272697 1 Ca dyy 39 -0.263432 1 Ca dzz
45 -0.259637 1 Ca dzz 38 -0.178242 1 Ca dyz
44 -0.173772 1 Ca dyz 7 0.111870 1 Ca s
Vector 21 Occ=0.000000D+00 E=-1.224167D-01
MO Center= -2.2D-01, 1.3D-13, -9.7D-15, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.939268 1 Ca dxy 35 0.522267 1 Ca dxy
41 0.514031 1 Ca dxy 32 0.425039 1 Ca py
29 0.314408 1 Ca py 63 -0.196921 2 O py
48 -0.157850 1 Ca dxz 67 -0.133392 2 O py
59 -0.131848 2 O py 55 -0.094932 2 O py
Vector 22 Occ=0.000000D+00 E=-1.166609D-01
MO Center= -2.1D-01, 1.8D-15, 4.6D-15, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.955204 1 Ca dxz 36 0.523655 1 Ca dxz
42 0.506535 1 Ca dxz 33 0.418167 1 Ca pz
30 0.314240 1 Ca pz 64 -0.225913 2 O pz
47 0.160499 1 Ca dxy 68 -0.147588 2 O pz
60 -0.140147 2 O pz 56 -0.103056 2 O pz
Vector 23 Occ=0.000000D+00 E=-9.021058D-02
MO Center= -7.9D-01, -7.7D-14, 1.6D-14, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.030508 1 Ca s 15 -0.818266 1 Ca s
8 -0.725985 1 Ca s 28 -0.470104 1 Ca px
65 0.405079 2 O s 46 -0.195097 1 Ca dxx
5 -0.162246 1 Ca s 40 -0.117376 1 Ca dxx
16 0.092096 1 Ca px 34 -0.087448 1 Ca dxx
Vector 24 Occ=0.000000D+00 E=-7.932018D-02
MO Center= -8.9D-01, 2.6D-14, -1.8D-14, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.762848 1 Ca px 46 0.397195 1 Ca dxx
8 0.357314 1 Ca s 65 -0.311602 2 O s
16 0.299733 1 Ca px 61 -0.295033 2 O s
7 0.238844 1 Ca s 15 -0.215458 1 Ca s
51 -0.168230 1 Ca dzz 49 -0.164874 1 Ca dyy
Vector 25 Occ=0.000000D+00 E=-6.219999D-02
MO Center= -4.2D-01, -5.8D-14, 9.8D-15, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.847387 1 Ca py 29 -0.695635 1 Ca py
32 0.221673 1 Ca py 47 -0.163503 1 Ca dxy
18 -0.142180 1 Ca pz 41 -0.122555 1 Ca dxy
35 -0.117888 1 Ca dxy 30 0.116740 1 Ca pz
67 0.101219 2 O py 23 0.091818 1 Ca py
Vector 26 Occ=0.000000D+00 E=-6.147443D-02
MO Center= -4.2D-01, 2.5D-15, 1.8D-14, r^2= 4.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.864573 1 Ca pz 30 -0.682217 1 Ca pz
33 0.195789 1 Ca pz 48 -0.181764 1 Ca dxz
17 0.145104 1 Ca py 42 -0.123801 1 Ca dxz
36 -0.122994 1 Ca dxz 29 -0.114474 1 Ca py
68 0.101616 2 O pz 24 0.087556 1 Ca pz
Vector 27 Occ=0.000000D+00 E=-3.783337D-02
MO Center= 6.7D-01, -1.1D-14, 3.8D-15, r^2= 6.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.548955 1 Ca px 31 -1.420761 1 Ca px
7 -0.420652 1 Ca s 65 0.378947 2 O s
8 -0.300523 1 Ca s 15 0.300601 1 Ca s
46 -0.263651 1 Ca dxx 61 0.208880 2 O s
51 0.155890 1 Ca dzz 49 0.154167 1 Ca dyy
Vector 28 Occ=0.000000D+00 E=-2.761356D-02
MO Center= -1.4D+00, 3.9D-13, -2.3D-13, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.452108 1 Ca s 7 -2.669861 1 Ca s
15 -1.575221 1 Ca s 28 0.900713 1 Ca px
65 -0.838739 2 O s 31 -0.662807 1 Ca px
46 0.387618 1 Ca dxx 5 0.373630 1 Ca s
16 0.349340 1 Ca px 40 0.252798 1 Ca dxx
Vector 29 Occ=0.000000D+00 E=-1.938953D-02
MO Center= -4.1D-01, -3.5D-13, 5.8D-14, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.091335 1 Ca py 17 -1.491737 1 Ca py
29 -1.175741 1 Ca py 33 -0.344635 1 Ca pz
18 0.245881 1 Ca pz 30 0.193737 1 Ca pz
67 0.119574 2 O py 23 0.117573 1 Ca py
41 -0.101033 1 Ca dxy 47 -0.100176 1 Ca dxy
Vector 30 Occ=0.000000D+00 E=-1.850835D-02
MO Center= -4.1D-01, 2.5D-14, 1.5D-13, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.099840 1 Ca pz 18 -1.483199 1 Ca pz
30 -1.178839 1 Ca pz 32 0.346085 1 Ca py
17 -0.244399 1 Ca py 29 -0.194305 1 Ca py
24 0.115027 1 Ca pz 68 0.115007 2 O pz
48 -0.111028 1 Ca dxz 42 -0.097641 1 Ca dxz
Vector 31 Occ=0.000000D+00 E= 4.407309D-02
MO Center= 1.1D-01, 6.9D-15, -1.1D-14, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.230048 1 Ca s 28 3.278890 1 Ca px
65 -2.633376 2 O s 31 -1.900450 1 Ca px
8 -1.491580 1 Ca s 66 1.330767 2 O px
16 0.850759 1 Ca px 46 0.795216 1 Ca dxx
61 -0.586388 2 O s 49 -0.436674 1 Ca dyy
Vector 32 Occ=0.000000D+00 E= 7.884676D-02
MO Center= 1.5D+00, 1.8D-14, -3.1D-15, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.586936 2 O py 63 -0.505932 2 O py
29 -0.496968 1 Ca py 32 -0.319107 1 Ca py
68 -0.266228 2 O pz 47 -0.264168 1 Ca dxy
41 -0.218510 1 Ca dxy 35 -0.205972 1 Ca dxy
17 0.132453 1 Ca py 55 -0.103115 2 O py
Vector 33 Occ=0.000000D+00 E= 8.062941D-02
MO Center= 1.5D+00, -3.4D-15, -2.0D-14, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.591593 2 O pz 64 -0.541869 2 O pz
30 -0.492147 1 Ca pz 33 -0.313326 1 Ca pz
67 0.267014 2 O py 48 -0.236719 1 Ca dxz
42 -0.221653 1 Ca dxz 36 -0.204178 1 Ca dxz
18 0.128626 1 Ca pz 56 -0.105569 2 O pz
Vector 34 Occ=0.000000D+00 E= 9.083281D-02
MO Center= 1.2D+00, -1.5D-14, 2.6D-14, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 4.783267 2 O s 7 -3.010658 1 Ca s
61 -2.293052 2 O s 28 -1.801694 1 Ca px
66 -0.570172 2 O px 6 -0.442006 1 Ca s
51 0.396657 1 Ca dzz 49 0.390245 1 Ca dyy
8 -0.339453 1 Ca s 31 -0.318825 1 Ca px
Vector 35 Occ=0.000000D+00 E= 1.402933D-01
MO Center= 1.4D+00, -1.2D-15, 2.8D-16, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 4.774794 2 O s 66 -3.353663 2 O px
7 -2.711032 1 Ca s 28 -2.547154 1 Ca px
61 -1.929524 2 O s 31 0.835828 1 Ca px
62 0.622374 2 O px 49 -0.564079 1 Ca dyy
51 -0.549093 1 Ca dzz 46 -0.375033 1 Ca dxx
Vector 36 Occ=0.000000D+00 E= 2.334216D-01
MO Center= -4.9D-01, 9.3D-16, -8.2D-16, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.435816 1 Ca dyz 44 -0.935606 1 Ca dyz
38 -0.678376 1 Ca dyz 49 0.232369 1 Ca dyy
51 -0.230209 1 Ca dzz 43 -0.150351 1 Ca dyy
45 0.151085 1 Ca dzz 37 -0.109247 1 Ca dyy
39 0.109347 1 Ca dzz
Vector 37 Occ=0.000000D+00 E= 2.336353D-01
MO Center= -4.9D-01, -2.0D-15, -3.6D-15, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.764669 1 Ca dzz 49 -0.671367 1 Ca dyy
43 0.482544 1 Ca dyy 50 0.462694 1 Ca dyz
45 -0.452617 1 Ca dzz 37 0.341066 1 Ca dyy
39 -0.337059 1 Ca dzz 44 -0.301300 1 Ca dyz
38 -0.218453 1 Ca dyz 7 -0.141835 1 Ca s
Vector 38 Occ=0.000000D+00 E= 3.059032D-01
MO Center= -2.8D-01, -4.2D-17, -3.4D-15, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.059721 1 Ca dxz 42 -0.912981 1 Ca dxz
68 -0.773540 2 O pz 36 -0.652536 1 Ca dxz
30 0.490372 1 Ca pz 47 0.346899 1 Ca dxy
41 -0.153764 1 Ca dxy 67 -0.130276 2 O py
64 -0.112376 2 O pz 35 -0.109901 1 Ca dxy
Vector 39 Occ=0.000000D+00 E= 3.074157D-01
MO Center= -2.9D-01, -6.3D-16, 5.1D-16, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.058034 1 Ca dxy 41 -0.909219 1 Ca dxy
67 -0.763255 2 O py 35 -0.654233 1 Ca dxy
29 0.487303 1 Ca py 48 -0.346615 1 Ca dxz
42 0.153132 1 Ca dxz 68 0.128551 2 O pz
63 -0.112615 2 O py 36 0.110186 1 Ca dxz
Vector 40 Occ=0.000000D+00 E= 3.321806D-01
MO Center= -1.1D+00, -6.0D-17, 6.3D-16, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 5.442408 2 O s 28 -4.070101 1 Ca px
46 -2.728072 1 Ca dxx 7 -2.194545 1 Ca s
66 -2.173083 2 O px 31 0.983127 1 Ca px
6 0.932940 1 Ca s 43 -0.656264 1 Ca dyy
45 -0.657511 1 Ca dzz 61 0.619743 2 O s
Vector 41 Occ=0.000000D+00 E= 5.381549D-01
MO Center= -3.3D-01, 2.1D-13, -1.2D-12, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 27.645888 1 Ca s 49 -7.816726 1 Ca dyy
51 -7.810252 1 Ca dzz 46 -7.330512 1 Ca dxx
8 -6.505394 1 Ca s 6 4.652318 1 Ca s
5 -4.547948 1 Ca s 43 -3.743690 1 Ca dyy
45 -3.745525 1 Ca dzz 40 -3.723225 1 Ca dxx
Vector 42 Occ=0.000000D+00 E= 5.427533D-01
MO Center= -4.8D-01, -4.0D-13, 6.8D-14, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.838771 1 Ca py 23 -1.215823 1 Ca py
29 -1.120231 1 Ca py 32 0.696935 1 Ca py
27 -0.309522 1 Ca pz 17 -0.297613 1 Ca py
13 0.206996 1 Ca py 24 0.204661 1 Ca pz
30 0.188566 1 Ca pz 47 -0.128977 1 Ca dxy
Vector 43 Occ=0.000000D+00 E= 5.457957D-01
MO Center= -4.8D-01, 1.8D-13, 1.1D-12, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.842453 1 Ca pz 24 -1.218869 1 Ca pz
30 -1.115928 1 Ca pz 33 0.690904 1 Ca pz
26 0.310139 1 Ca py 18 -0.294959 1 Ca pz
14 0.207311 1 Ca pz 23 -0.205171 1 Ca py
29 -0.187847 1 Ca py 32 0.116298 1 Ca py
Vector 44 Occ=0.000000D+00 E= 7.306847D-01
MO Center= -8.2D-01, -4.9D-16, 5.6D-15, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 3.878381 2 O s 6 -3.262792 1 Ca s
7 -2.912380 1 Ca s 25 -2.144370 1 Ca px
28 -1.910790 1 Ca px 46 -1.773893 1 Ca dxx
66 -1.657533 2 O px 22 1.234382 1 Ca px
40 1.023452 1 Ca dxx 5 0.996677 1 Ca s
Vector 45 Occ=0.000000D+00 E= 7.704132D-01
MO Center= 2.0D-01, 1.3D-15, 2.0D-14, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.581187 1 Ca s 61 -2.697072 2 O s
65 2.348621 2 O s 5 -2.320509 1 Ca s
43 -2.293889 1 Ca dyy 45 -2.289916 1 Ca dzz
40 -2.024504 1 Ca dxx 8 -1.423493 1 Ca s
7 1.314069 1 Ca s 57 0.964199 2 O s
Vector 46 Occ=0.000000D+00 E= 8.539568D-01
MO Center= 1.5D+00, 1.3D-15, 3.6D-15, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 6.496924 2 O s 65 -3.654892 2 O s
6 2.357491 1 Ca s 57 -2.301882 2 O s
7 2.020667 1 Ca s 75 -1.200051 2 O dxx
80 -1.114325 2 O dzz 78 -1.086945 2 O dyy
40 -0.890614 1 Ca dxx 5 -0.870415 1 Ca s
Vector 47 Occ=0.000000D+00 E= 9.053314D-01
MO Center= 1.4D+00, 2.0D-17, -4.6D-16, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.680226 2 O py 67 -0.865183 2 O py
59 -0.831704 2 O py 64 -0.282261 2 O pz
55 -0.259383 2 O py 26 -0.255001 1 Ca py
35 -0.169247 1 Ca dxy 29 0.166772 1 Ca py
47 -0.158651 1 Ca dxy 23 0.153748 1 Ca py
Vector 48 Occ=0.000000D+00 E= 9.456270D-01
MO Center= 1.4D+00, -8.0D-16, -6.5D-15, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.669126 2 O pz 60 -0.844060 2 O pz
68 -0.845550 2 O pz 63 0.280396 2 O py
56 -0.260770 2 O pz 27 -0.237831 1 Ca pz
36 -0.177761 1 Ca dxz 30 0.158270 1 Ca pz
48 -0.153345 1 Ca dxz 24 0.141583 1 Ca pz
Vector 49 Occ=0.000000D+00 E= 1.102520D+00
MO Center= 1.4D+00, -4.9D-16, 3.7D-15, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 8.582470 1 Ca s 6 3.702648 1 Ca s
61 2.625699 2 O s 5 -2.155749 1 Ca s
46 -2.153534 1 Ca dxx 65 -2.117255 2 O s
62 -2.085692 2 O px 40 -2.007406 1 Ca dxx
49 -1.919818 1 Ca dyy 51 -1.908617 1 Ca dzz
Vector 50 Occ=0.000000D+00 E= 1.359323D+00
MO Center= 1.5D+00, 2.2D-16, 4.5D-17, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.873707 2 O dyy 80 -0.764835 2 O dzz
79 -0.567922 2 O dyz 6 -0.277148 1 Ca s
61 -0.224512 2 O s 7 -0.159911 1 Ca s
5 0.125573 1 Ca s 43 0.118908 1 Ca dyy
51 0.116481 1 Ca dzz 62 0.107321 2 O px
Vector 51 Occ=0.000000D+00 E= 1.361048D+00
MO Center= 1.5D+00, -1.5D-16, 2.9D-16, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.641334 2 O dyz 78 0.284483 2 O dyy
80 -0.284401 2 O dzz 50 -0.162314 1 Ca dyz
49 -0.028100 1 Ca dyy 51 0.028157 1 Ca dzz
38 0.026591 1 Ca dyz
Vector 52 Occ=0.000000D+00 E= 1.403585D+00
MO Center= 1.3D+00, 7.1D-17, 2.6D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.712000 2 O dxy 47 0.645624 1 Ca dxy
35 0.435905 1 Ca dxy 41 -0.414503 1 Ca dxy
67 -0.341684 2 O py 77 -0.287630 2 O dxz
26 0.261871 1 Ca py 23 -0.148426 1 Ca py
29 0.124271 1 Ca py 48 -0.108470 1 Ca dxz
Vector 53 Occ=0.000000D+00 E= 1.430807D+00
MO Center= 1.3D+00, 1.9D-17, 5.6D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.707812 2 O dxz 48 0.642032 1 Ca dxz
36 0.462967 1 Ca dxz 42 -0.441820 1 Ca dxz
68 -0.342173 2 O pz 76 0.286927 2 O dxy
27 0.253867 1 Ca pz 24 -0.143361 1 Ca pz
30 0.123884 1 Ca pz 47 0.107867 1 Ca dxy
Vector 54 Occ=0.000000D+00 E= 1.638079D+00
MO Center= 5.3D-01, 1.9D-16, 1.3D-16, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.626615 1 Ca s 65 2.341801 2 O s
7 -1.446102 1 Ca s 28 -1.217421 1 Ca px
25 -1.112928 1 Ca px 43 -1.117358 1 Ca dyy
45 -1.112362 1 Ca dzz 5 -1.054526 1 Ca s
34 -0.901193 1 Ca dxx 46 -0.899994 1 Ca dxx
Vector 55 Occ=0.000000D+00 E= 1.884706D+00
MO Center= -4.9D-01, 7.2D-16, 1.8D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -2.272784 1 Ca dyz 38 2.081916 1 Ca dyz
50 0.714272 1 Ca dyz 43 -0.109467 1 Ca dyy
45 0.103584 1 Ca dzz 39 -0.098138 1 Ca dzz
37 0.097019 1 Ca dyy 51 -0.035045 1 Ca dzz
79 -0.032129 2 O dyz 49 0.031909 1 Ca dyy
Vector 56 Occ=0.000000D+00 E= 1.884750D+00
MO Center= -4.9D-01, -1.1D-16, -2.4D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.148389 1 Ca dzz 43 -1.124419 1 Ca dyy
37 1.043198 1 Ca dyy 39 -1.038680 1 Ca dzz
49 0.363522 1 Ca dyy 51 -0.350791 1 Ca dzz
44 0.213044 1 Ca dyz 38 -0.195150 1 Ca dyz
50 -0.066958 1 Ca dyz 6 -0.032447 1 Ca s
Vector 57 Occ=0.000000D+00 E= 1.969112D+00
MO Center= -3.6D-01, -7.9D-17, -4.8D-17, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.288564 1 Ca dxy 35 -2.014278 1 Ca dxy
47 -0.796725 1 Ca dxy 76 0.419739 2 O dxy
42 -0.384671 1 Ca dxz 36 0.338568 1 Ca dxz
67 0.250059 2 O py 63 -0.141468 2 O py
48 0.133917 1 Ca dxz 29 -0.131634 1 Ca py
Vector 58 Occ=0.000000D+00 E= 1.974553D+00
MO Center= -3.5D-01, -7.2D-18, -5.4D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.283244 1 Ca dxz 36 -2.007481 1 Ca dxz
48 -0.786514 1 Ca dxz 77 0.443108 2 O dxz
41 0.383778 1 Ca dxy 35 -0.337427 1 Ca dxy
68 0.248872 2 O pz 64 -0.147215 2 O pz
47 -0.132201 1 Ca dxy 30 -0.130174 1 Ca pz
Vector 59 Occ=0.000000D+00 E= 2.395081D+00
MO Center= 9.4D-02, 2.9D-17, -2.0D-17, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.659507 1 Ca s 61 2.519441 2 O s
40 -2.233687 1 Ca dxx 65 -1.614941 2 O s
62 -1.156480 2 O px 25 -1.109983 1 Ca px
34 0.993269 1 Ca dxx 6 0.943178 1 Ca s
28 0.865320 1 Ca px 80 -0.854882 2 O dzz
Vector 60 Occ=0.000000D+00 E= 2.798883D+00
MO Center= 1.5D+00, -1.3D-16, 4.7D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 7.048458 2 O s 65 -2.361632 2 O s
78 -2.318416 2 O dyy 80 -2.321072 2 O dzz
75 -2.266337 2 O dxx 7 0.972621 1 Ca s
57 -0.796923 2 O s 66 0.485985 2 O px
6 -0.427525 1 Ca s 53 -0.380760 2 O s
Vector 61 Occ=0.000000D+00 E= 3.872035D+00
MO Center= -6.2D-01, -3.7D-14, 2.8D-13, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 24.991217 1 Ca s 5 -13.525435 1 Ca s
40 -6.259032 1 Ca dxx 43 -5.904429 1 Ca dyy
45 -5.903560 1 Ca dzz 7 3.083089 1 Ca s
37 -1.692988 1 Ca dyy 39 -1.693558 1 Ca dzz
4 1.576456 1 Ca s 34 -1.517792 1 Ca dxx
Vector 62 Occ=0.000000D+00 E= 3.967364D+00
MO Center= -5.0D-01, 7.8D-14, -1.3D-14, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.457763 1 Ca py 20 -2.116267 1 Ca py
26 -1.234613 1 Ca py 13 0.626530 1 Ca py
24 -0.412268 1 Ca pz 29 0.397300 1 Ca py
21 0.354985 1 Ca pz 32 -0.216818 1 Ca py
27 0.207095 1 Ca pz 14 -0.105095 1 Ca pz
Vector 63 Occ=0.000000D+00 E= 3.969256D+00
MO Center= -5.0D-01, -4.2D-14, -2.5D-13, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.457607 1 Ca pz 21 -2.116292 1 Ca pz
27 -1.234227 1 Ca pz 14 0.626523 1 Ca pz
23 0.412242 1 Ca py 30 0.397393 1 Ca pz
20 -0.354989 1 Ca py 33 -0.216736 1 Ca pz
26 -0.207030 1 Ca py 13 0.105094 1 Ca py
Vector 64 Occ=0.000000D+00 E= 4.123517D+00
MO Center= -3.4D-01, 1.5D-15, -8.8D-15, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.809210 1 Ca s 5 -3.241009 1 Ca s
22 2.700824 1 Ca px 19 -2.156867 1 Ca px
25 -1.739602 1 Ca px 40 -1.599964 1 Ca dxx
43 -1.426004 1 Ca dyy 45 -1.426209 1 Ca dzz
65 0.917423 2 O s 46 -0.660677 1 Ca dxx
Vector 65 Occ=0.000000D+00 E= 4.858596D+00
MO Center= 1.5D+00, -1.7D-17, 9.7D-17, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.512315 2 O py 55 -1.257855 2 O py
63 -0.885331 2 O py 67 0.359885 2 O py
60 -0.254082 2 O pz 56 0.211330 2 O pz
64 0.148743 2 O pz 41 0.084582 1 Ca dxy
32 -0.061141 1 Ca py 68 -0.060464 2 O pz
Vector 66 Occ=0.000000D+00 E= 4.919591D+00
MO Center= 1.5D+00, -1.2D-17, -2.3D-16, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.509011 2 O pz 56 -1.259060 2 O pz
64 -0.880005 2 O pz 68 0.357804 2 O pz
59 0.253527 2 O py 55 -0.211533 2 O py
63 -0.147848 2 O py 42 0.083229 1 Ca dxz
33 -0.060808 1 Ca pz 67 0.060114 2 O py
Vector 67 Occ=0.000000D+00 E= 5.019060D+00
MO Center= 1.5D+00, 1.7D-17, -4.1D-17, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.799003 1 Ca s 58 1.619020 2 O px
54 -1.283153 2 O px 62 -1.170455 2 O px
61 0.985739 2 O s 66 0.610987 2 O px
46 -0.543987 1 Ca dxx 65 -0.500750 2 O s
49 -0.379108 1 Ca dyy 51 -0.378646 1 Ca dzz
Vector 68 Occ=0.000000D+00 E= 6.499887D+00
MO Center= 1.5D+00, 1.0D-16, 2.0D-16, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.980185 2 O dyy 74 -0.852447 2 O dzz
73 -0.634852 2 O dyz 78 -0.460108 2 O dyy
80 0.384735 2 O dzz 79 0.292666 2 O dyz
6 0.170972 1 Ca s 69 -0.109601 2 O dxx
5 -0.088714 1 Ca s 40 -0.084560 1 Ca dxx
Vector 69 Occ=0.000000D+00 E= 6.504552D+00
MO Center= 1.5D+00, 1.3D-18, 1.2D-16, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.841975 2 O dyz 79 -0.849106 2 O dyz
72 0.319074 2 O dyy 74 -0.319002 2 O dzz
78 -0.147090 2 O dyy 80 0.147048 2 O dzz
50 0.054872 1 Ca dyz
Vector 70 Occ=0.000000D+00 E= 6.552033D+00
MO Center= 1.5D+00, 4.3D-17, 4.0D-18, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.932020 2 O dxy 76 -0.944609 2 O dxy
71 -0.324603 2 O dxz 77 0.158706 2 O dxz
47 -0.139027 1 Ca dxy 26 -0.102440 1 Ca py
41 -0.098812 1 Ca dxy 23 0.095832 1 Ca py
67 0.072365 2 O py 35 0.060295 1 Ca dxy
Vector 71 Occ=0.000000D+00 E= 6.609417D+00
MO Center= 1.5D+00, 1.1D-17, 5.9D-17, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.932044 2 O dxz 77 -0.941399 2 O dxz
70 0.324607 2 O dxy 76 -0.158167 2 O dxy
48 -0.137565 1 Ca dxz 27 -0.101224 1 Ca pz
42 -0.098449 1 Ca dxz 24 0.094091 1 Ca pz
68 0.071812 2 O pz 36 0.059907 1 Ca dxz
Vector 72 Occ=0.000000D+00 E= 6.836471D+00
MO Center= 1.4D+00, 3.4D-17, -1.3D-16, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.549315 1 Ca s 69 -1.143257 2 O dxx
5 -0.816098 1 Ca s 40 -0.778777 1 Ca dxx
61 0.731112 2 O s 74 0.674777 2 O dzz
75 0.590582 2 O dxx 80 -0.547342 2 O dzz
25 -0.505405 1 Ca px 72 0.490329 2 O dyy
Vector 73 Occ=0.000000D+00 E= 1.666176D+01
MO Center= -3.8D-01, 1.4D-16, -5.8D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 35.836092 1 Ca s 5 -9.798875 1 Ca s
40 -7.743162 1 Ca dxx 43 -7.609987 1 Ca dyy
45 -7.609930 1 Ca dzz 37 -6.872910 1 Ca dyy
39 -6.872970 1 Ca dzz 34 -6.817875 1 Ca dxx
3 -4.418566 1 Ca s 4 4.133189 1 Ca s
Vector 74 Occ=0.000000D+00 E= 1.713377D+01
MO Center= 1.4D+00, 6.6D-18, 2.0D-17, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.555295 1 Ca s 57 7.791737 2 O s
61 4.823015 2 O s 69 -3.212477 2 O dxx
72 -3.200163 2 O dyy 74 -3.202859 2 O dzz
5 -2.667940 1 Ca s 78 -2.423058 2 O dyy
80 -2.421633 2 O dzz 75 -2.378279 2 O dxx
Vector 75 Occ=0.000000D+00 E= 3.220121D+01
MO Center= -4.9D-01, 1.8D-16, 1.9D-15, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 94.618272 1 Ca s 34 -27.670484 1 Ca dxx
37 -27.741689 1 Ca dyy 39 -27.741729 1 Ca dzz
40 -19.268269 1 Ca dxx 43 -19.088718 1 Ca dyy
45 -19.088667 1 Ca dzz 4 -5.383750 1 Ca s
3 -3.871619 1 Ca s 7 3.384432 1 Ca s
Vector 76 Occ=0.000000D+00 E= 6.505645D+01
MO Center= 1.5D+00, -1.5D-19, 1.7D-17, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 5.272404 2 O s 61 4.484143 2 O s
53 -4.185545 2 O s 52 2.683070 2 O s
6 2.354193 1 Ca s 69 -2.182022 2 O dxx
72 -2.176923 2 O dyy 74 -2.176931 2 O dzz
78 -2.060965 2 O dyy 80 -2.060874 2 O dzz
Vector 77 Occ=0.000000D+00 E= 1.087659D+02
MO Center= -4.9D-01, 9.1D-18, 1.3D-17, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.103558 1 Ca py 13 -0.759764 1 Ca py
20 0.613509 1 Ca py 23 -0.442494 1 Ca py
26 0.193381 1 Ca py 11 -0.185330 1 Ca pz
14 0.127594 1 Ca pz 21 -0.103032 1 Ca pz
24 0.074312 1 Ca pz 29 -0.062696 1 Ca py
Vector 78 Occ=0.000000D+00 E= 1.087662D+02
MO Center= -4.9D-01, 1.4D-18, 2.4D-17, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.103558 1 Ca pz 14 -0.759768 1 Ca pz
21 0.613516 1 Ca pz 24 -0.442496 1 Ca pz
27 0.193379 1 Ca pz 10 0.185330 1 Ca py
13 -0.127595 1 Ca py 20 0.103033 1 Ca py
23 -0.074312 1 Ca py 30 -0.062697 1 Ca pz
Vector 79 Occ=0.000000D+00 E= 1.088913D+02
MO Center= -4.9D-01, -5.4D-20, 1.5D-17, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.119450 1 Ca px 12 -0.773972 1 Ca px
19 0.640503 1 Ca px 6 -0.537899 1 Ca s
22 -0.495873 1 Ca px 25 0.271526 1 Ca px
65 -0.170450 2 O s 40 0.129907 1 Ca dxx
37 0.122192 1 Ca dyy 39 0.122192 1 Ca dzz
Vector 80 Occ=0.000000D+00 E= 3.397480D+02
MO Center= -4.9D-01, 1.7D-18, 1.5D-16, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 22.751638 1 Ca s 34 -7.231711 1 Ca dxx
37 -7.244894 1 Ca dyy 39 -7.244895 1 Ca dzz
40 -4.570327 1 Ca dxx 43 -4.536582 1 Ca dyy
45 -4.536581 1 Ca dzz 4 -2.737656 1 Ca s
5 2.483719 1 Ca s 2 -2.028919 1 Ca s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.469561D+02
MO Center= -4.9D-01, 3.1D-20, 1.5D-17, r^2= 2.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.684975 1 Ca s 1 0.384341 1 Ca s
3 0.033412 1 Ca s 6 0.026569 1 Ca s
Vector 2 Occ=1.000000D+00 E=-1.978154D+01
MO Center= 1.5D+00, -1.9D-17, -4.0D-17, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.554078 2 O s 53 0.464138 2 O s
Vector 3 Occ=1.000000D+00 E=-1.606448D+01
MO Center= -4.9D-01, -5.1D-16, 3.8D-16, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.569861 1 Ca s 3 0.526427 1 Ca s
2 -0.341119 1 Ca s 1 -0.121094 1 Ca s
6 -0.098915 1 Ca s 5 0.090352 1 Ca s
Vector 4 Occ=1.000000D+00 E=-1.317885D+01
MO Center= -4.9D-01, 6.0D-16, -1.0D-16, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.904782 1 Ca py 14 -0.151982 1 Ca pz
10 0.094988 1 Ca py 20 0.076197 1 Ca py
Vector 5 Occ=1.000000D+00 E=-1.317842D+01
MO Center= -4.9D-01, -2.9D-17, -1.4D-16, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.904804 1 Ca pz 13 0.151986 1 Ca py
11 0.094994 1 Ca pz 21 0.076139 1 Ca pz
Vector 6 Occ=1.000000D+00 E=-1.317776D+01
MO Center= -4.9D-01, -4.8D-18, 1.8D-17, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.917540 1 Ca px 9 0.096338 1 Ca px
19 0.077183 1 Ca px
Vector 7 Occ=1.000000D+00 E=-2.170585D+00
MO Center= -5.0D-01, 2.0D-15, -3.4D-16, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.597531 1 Ca s 6 0.590337 1 Ca s
4 -0.467959 1 Ca s 3 -0.266699 1 Ca s
2 0.127248 1 Ca s 1 0.042409 1 Ca s
43 0.028315 1 Ca dyy 45 0.027349 1 Ca dzz
Vector 8 Occ=1.000000D+00 E=-1.415205D+00
MO Center= -4.0D-01, 2.6D-16, -4.3D-16, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.569744 1 Ca px 12 -0.321157 1 Ca px
25 0.276885 1 Ca px 19 0.271841 1 Ca px
57 0.106709 2 O s 61 0.058837 2 O s
53 -0.036179 2 O s 58 -0.034001 2 O px
9 -0.030861 1 Ca px
Vector 9 Occ=1.000000D+00 E=-1.408559D+00
MO Center= -5.0D-01, -2.1D-15, 2.9D-17, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.588935 1 Ca py 13 -0.328613 1 Ca py
26 0.280528 1 Ca py 20 0.277093 1 Ca py
24 -0.098983 1 Ca pz 14 0.055231 1 Ca pz
27 -0.047150 1 Ca pz 21 -0.046572 1 Ca pz
10 -0.031575 1 Ca py
Vector 10 Occ=1.000000D+00 E=-1.407191D+00
MO Center= -5.0D-01, 1.0D-16, 1.9D-15, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.589141 1 Ca pz 14 -0.328772 1 Ca pz
27 0.279751 1 Ca pz 21 0.277461 1 Ca pz
23 0.099020 1 Ca py 13 -0.055258 1 Ca py
26 0.047018 1 Ca py 20 0.046634 1 Ca py
11 -0.031591 1 Ca pz
Vector 11 Occ=1.000000D+00 E=-1.096470D+00
MO Center= 1.3D+00, 1.4D-15, -2.0D-17, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.557304 2 O s 61 0.470023 2 O s
53 -0.190234 2 O s 22 -0.168650 1 Ca px
52 -0.122870 2 O s 12 0.091430 1 Ca px
19 -0.082551 1 Ca px 6 -0.079554 1 Ca s
25 -0.076084 1 Ca px 7 0.066498 1 Ca s
Vector 12 Occ=1.000000D+00 E=-5.309729D-01
MO Center= 1.3D+00, 5.4D-16, 5.1D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.432926 2 O px 58 0.409420 2 O px
7 -0.309063 1 Ca s 54 0.281236 2 O px
65 0.231788 2 O s 6 0.161503 1 Ca s
40 -0.122893 1 Ca dxx 57 0.112345 2 O s
22 0.108906 1 Ca px 34 -0.106820 1 Ca dxx
Vector 13 Occ=1.000000D+00 E=-5.202768D-01
MO Center= 1.3D+00, -1.4D-16, -2.8D-16, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.411328 2 O pz 60 0.396108 2 O pz
56 0.274166 2 O pz 48 0.189142 1 Ca dxz
42 0.131348 1 Ca dxz 36 0.113951 1 Ca dxz
63 0.069116 2 O py 59 0.066567 2 O py
24 -0.064991 1 Ca pz 30 0.064833 1 Ca pz
Vector 14 Occ=0.000000D+00 E=-2.644793D-01
MO Center= 1.0D+00, 6.5D-14, -1.1D-14, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.442751 1 Ca dxy 63 0.299923 2 O py
59 0.288557 2 O py 41 0.239480 1 Ca dxy
35 0.236876 1 Ca dxy 55 0.196194 2 O py
29 0.171300 1 Ca py 67 0.168540 2 O py
23 -0.076005 1 Ca py 48 -0.074414 1 Ca dxz
Vector 15 Occ=0.000000D+00 E=-2.576072D-01
MO Center= -1.1D+00, -7.1D-14, 9.8D-16, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.560213 1 Ca s 8 0.387507 1 Ca s
28 -0.299789 1 Ca px 6 -0.246925 1 Ca s
5 -0.207144 1 Ca s 49 0.156909 1 Ca dyy
4 0.124504 1 Ca s 46 -0.091728 1 Ca dxx
22 0.079527 1 Ca px 40 -0.079725 1 Ca dxx
Vector 16 Occ=0.000000D+00 E=-1.838827D-01
MO Center= -1.0D+00, 5.0D-14, -7.9D-15, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.799344 1 Ca py 47 -0.525262 1 Ca dxy
35 -0.254011 1 Ca dxy 41 -0.241103 1 Ca dxy
32 0.205225 1 Ca py 23 -0.158112 1 Ca py
30 -0.134931 1 Ca pz 67 -0.101415 2 O py
48 0.088711 1 Ca dxz 13 0.068939 1 Ca py
Vector 17 Occ=0.000000D+00 E=-1.820626D-01
MO Center= -1.0D+00, 2.0D-14, -1.1D-13, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.746742 1 Ca pz 48 -0.574433 1 Ca dxz
36 -0.274819 1 Ca dxz 42 -0.256368 1 Ca dxz
33 0.252604 1 Ca pz 24 -0.152338 1 Ca pz
29 0.126105 1 Ca py 68 -0.115747 2 O pz
47 -0.096963 1 Ca dxy 64 0.069042 2 O pz
Vector 18 Occ=0.000000D+00 E=-1.765588D-01
MO Center= -8.3D-01, 2.5D-14, 7.3D-14, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.629583 1 Ca px 49 0.504297 1 Ca dyy
65 -0.397113 2 O s 7 0.330243 1 Ca s
51 -0.304837 1 Ca dzz 50 -0.280816 1 Ca dyz
37 0.253320 1 Ca dyy 43 0.227664 1 Ca dyy
46 -0.202266 1 Ca dxx 31 0.159978 1 Ca px
Vector 19 Occ=0.000000D+00 E=-1.711253D-01
MO Center= -4.9D-01, -3.3D-14, 6.0D-15, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.049040 1 Ca dyz 38 0.542798 1 Ca dyz
44 0.525527 1 Ca dyz 49 0.181642 1 Ca dyy
51 -0.181312 1 Ca dzz 37 0.093993 1 Ca dyy
39 -0.093781 1 Ca dzz 43 0.090960 1 Ca dyy
45 -0.090814 1 Ca dzz
Vector 20 Occ=0.000000D+00 E=-1.665873D-01
MO Center= -8.3D-01, -2.2D-14, 1.2D-13, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.688450 1 Ca px 7 0.585046 1 Ca s
65 -0.563543 2 O s 51 0.426652 1 Ca dzz
46 -0.320920 1 Ca dxx 39 0.247287 1 Ca dzz
49 -0.245887 1 Ca dyy 61 0.239681 2 O s
50 0.231614 1 Ca dyz 45 0.221082 1 Ca dzz
Vector 21 Occ=0.000000D+00 E=-1.129508D-01
MO Center= -2.1D-01, -1.1D-14, -5.3D-14, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.937218 1 Ca dxz 36 0.521988 1 Ca dxz
42 0.506421 1 Ca dxz 33 0.458914 1 Ca pz
30 0.280050 1 Ca pz 64 -0.234207 2 O pz
68 -0.172860 2 O pz 47 0.157535 1 Ca dxy
60 -0.150220 2 O pz 56 -0.108511 2 O pz
Vector 22 Occ=0.000000D+00 E=-9.104821D-02
MO Center= -2.0D-02, 1.5D-12, -2.5D-13, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.909214 1 Ca dxy 32 0.486203 1 Ca py
35 0.467651 1 Ca dxy 41 0.437079 1 Ca dxy
63 -0.320524 2 O py 67 -0.296625 2 O py
59 -0.211999 2 O py 29 0.186087 1 Ca py
48 -0.152823 1 Ca dxz 55 -0.148852 2 O py
Vector 23 Occ=0.000000D+00 E=-8.998154D-02
MO Center= -5.4D-01, -1.5D-12, 2.2D-13, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.155783 1 Ca s 15 -0.836081 1 Ca s
8 -0.690897 1 Ca s 28 -0.403991 1 Ca px
65 0.272257 2 O s 46 -0.215911 1 Ca dxx
5 -0.170116 1 Ca s 40 -0.126421 1 Ca dxx
34 -0.088287 1 Ca dxx 16 0.081759 1 Ca px
Vector 24 Occ=0.000000D+00 E=-8.100976D-02
MO Center= -1.0D+00, -9.8D-16, -7.4D-16, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.770187 1 Ca px 46 0.400036 1 Ca dxx
61 -0.335609 2 O s 8 0.308057 1 Ca s
16 0.296830 1 Ca px 15 -0.233614 1 Ca s
28 -0.199295 1 Ca px 34 0.158178 1 Ca dxx
40 0.150073 1 Ca dxx 49 -0.133720 1 Ca dyy
Vector 25 Occ=0.000000D+00 E=-6.182779D-02
MO Center= -4.0D-01, -6.5D-15, -3.7D-14, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.864235 1 Ca pz 30 -0.707340 1 Ca pz
48 -0.205742 1 Ca dxz 33 0.181422 1 Ca pz
17 0.140400 1 Ca py 36 -0.137471 1 Ca dxz
42 -0.137544 1 Ca dxz 68 0.121150 2 O pz
29 -0.115149 1 Ca py 24 0.089914 1 Ca pz
Vector 26 Occ=0.000000D+00 E=-6.059479D-02
MO Center= -2.9D-01, -2.0D-14, 2.8D-15, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.874734 1 Ca py 29 -0.712769 1 Ca py
47 -0.341285 1 Ca dxy 67 0.196985 2 O py
35 -0.184106 1 Ca dxy 41 -0.172025 1 Ca dxy
18 -0.142519 1 Ca pz 63 0.128518 2 O py
30 0.115871 1 Ca pz 32 0.113045 1 Ca py
Vector 27 Occ=0.000000D+00 E=-3.905071D-02
MO Center= 4.8D-01, -6.7D-15, -2.0D-15, r^2= 6.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.544898 1 Ca px 31 -1.407384 1 Ca px
7 -0.362263 1 Ca s 61 0.300006 2 O s
46 -0.282177 1 Ca dxx 15 0.246356 1 Ca s
65 0.209162 2 O s 8 -0.186617 1 Ca s
51 0.138779 1 Ca dzz 49 0.137442 1 Ca dyy
Vector 28 Occ=0.000000D+00 E=-2.794404D-02
MO Center= -1.2D+00, 2.7D-13, 1.7D-13, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.477664 1 Ca s 7 -2.914253 1 Ca s
15 -1.569973 1 Ca s 28 0.833933 1 Ca px
31 -0.619572 1 Ca px 65 -0.622668 2 O s
46 0.425866 1 Ca dxx 5 0.391902 1 Ca s
16 0.311974 1 Ca px 40 0.269198 1 Ca dxx
Vector 29 Occ=0.000000D+00 E=-1.906028D-02
MO Center= -4.0D-01, -2.6D-14, -1.6D-13, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.090657 1 Ca pz 18 -1.484679 1 Ca pz
30 -1.192332 1 Ca pz 32 0.337545 1 Ca py
17 -0.239871 1 Ca py 29 -0.192454 1 Ca py
68 0.124257 2 O pz 48 -0.118243 1 Ca dxz
24 0.116735 1 Ca pz 42 -0.099728 1 Ca dxz
Vector 30 Occ=0.000000D+00 E=-1.863829D-02
MO Center= -3.5D-01, -2.2D-13, 3.6D-14, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.091122 1 Ca py 17 -1.476506 1 Ca py
29 -1.192751 1 Ca py 33 -0.337677 1 Ca pz
18 0.238269 1 Ca pz 30 0.192653 1 Ca pz
67 0.169524 2 O py 47 -0.164384 1 Ca dxy
23 0.110998 1 Ca py 35 -0.095694 1 Ca dxy
Vector 31 Occ=0.000000D+00 E= 3.956217D-02
MO Center= 2.6D-01, 9.7D-15, 4.3D-15, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.494950 1 Ca s 28 2.892769 1 Ca px
31 -1.899790 1 Ca px 65 -1.784498 2 O s
8 -1.516512 1 Ca s 66 1.058382 2 O px
61 -0.986941 2 O s 16 0.870576 1 Ca px
46 0.835878 1 Ca dxx 15 0.370216 1 Ca s
Vector 32 Occ=0.000000D+00 E= 7.135515D-02
MO Center= 1.4D+00, 1.5D-14, -2.6D-15, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.550189 2 O py 63 -0.661857 2 O py
29 -0.428773 1 Ca py 32 -0.343373 1 Ca py
68 -0.259609 2 O pz 41 -0.209375 1 Ca dxy
35 -0.173359 1 Ca dxy 59 -0.153562 2 O py
47 -0.148999 1 Ca dxy 55 -0.148819 2 O py
Vector 33 Occ=0.000000D+00 E= 8.274625D-02
MO Center= 7.1D-01, 1.2D-13, 8.8D-13, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 5.881687 2 O s 7 -3.826617 1 Ca s
28 -2.629072 1 Ca px 61 -2.487481 2 O s
66 -1.261665 2 O px 49 0.370452 1 Ca dyy
6 -0.366199 1 Ca s 51 0.354730 1 Ca dzz
8 -0.304205 1 Ca s 57 0.292647 2 O s
Vector 34 Occ=0.000000D+00 E= 8.305466D-02
MO Center= 1.5D+00, -1.5D-13, -8.8D-13, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.586596 2 O pz 64 -0.561719 2 O pz
30 -0.475642 1 Ca pz 33 -0.311387 1 Ca pz
67 0.265755 2 O py 42 -0.213861 1 Ca dxz
48 -0.213436 1 Ca dxz 36 -0.194221 1 Ca dxz
18 0.125829 1 Ca pz 56 -0.112181 2 O pz
Vector 35 Occ=0.000000D+00 E= 1.341879D-01
MO Center= 1.6D+00, -7.4D-16, 4.3D-16, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 4.220172 2 O s 66 -3.323518 2 O px
7 -2.647649 1 Ca s 28 -2.452706 1 Ca px
61 -1.565887 2 O s 31 0.954772 1 Ca px
62 0.650044 2 O px 51 -0.550301 1 Ca dzz
49 -0.496738 1 Ca dyy 46 -0.360421 1 Ca dxx
Vector 36 Occ=0.000000D+00 E= 2.296845D-01
MO Center= -4.9D-01, -9.1D-16, -3.4D-15, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.847660 1 Ca dyy 51 -0.565038 1 Ca dzz
50 -0.498631 1 Ca dyz 45 0.495093 1 Ca dzz
43 -0.435436 1 Ca dyy 7 -0.352355 1 Ca s
39 0.338998 1 Ca dzz 37 -0.334079 1 Ca dyy
44 0.328428 1 Ca dyz 38 0.237521 1 Ca dyz
Vector 37 Occ=0.000000D+00 E= 2.309758D-01
MO Center= -4.9D-01, 1.9D-15, 7.7D-17, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.418833 1 Ca dyz 44 -0.930719 1 Ca dyz
38 -0.673276 1 Ca dyz 49 0.251285 1 Ca dyy
51 -0.249397 1 Ca dzz 43 -0.163972 1 Ca dyy
45 0.164477 1 Ca dzz 37 -0.118785 1 Ca dyy
39 0.118852 1 Ca dzz
Vector 38 Occ=0.000000D+00 E= 2.954576D-01
MO Center= -3.0D-01, 2.3D-15, -8.6D-16, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.044908 1 Ca dxy 41 -0.928715 1 Ca dxy
67 -0.780314 2 O py 35 -0.656693 1 Ca dxy
29 0.458482 1 Ca py 48 -0.343352 1 Ca dxz
42 0.155939 1 Ca dxz 68 0.131023 2 O pz
36 0.110264 1 Ca dxz 63 -0.100492 2 O py
Vector 39 Occ=0.000000D+00 E= 3.092378D-01
MO Center= -2.8D-01, 1.4D-17, 2.9D-15, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.064919 1 Ca dxz 42 -0.906620 1 Ca dxz
68 -0.777830 2 O pz 36 -0.651357 1 Ca dxz
30 0.485151 1 Ca pz 47 0.346716 1 Ca dxy
41 -0.152226 1 Ca dxy 67 -0.130601 2 O py
35 -0.109366 1 Ca dxy 64 -0.108350 2 O pz
Vector 40 Occ=0.000000D+00 E= 3.359432D-01
MO Center= -1.1D+00, -1.4D-15, -4.8D-15, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 5.306023 2 O s 28 -3.981254 1 Ca px
46 -2.810595 1 Ca dxx 66 -2.122342 2 O px
7 -1.711145 1 Ca s 6 1.053636 1 Ca s
31 0.960310 1 Ca px 45 -0.727817 1 Ca dzz
43 -0.721658 1 Ca dyy 8 -0.695776 1 Ca s
Vector 41 Occ=0.000000D+00 E= 5.353542D-01
MO Center= -3.1D-01, 2.8D-14, -3.6D-13, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 27.681766 1 Ca s 49 -7.812067 1 Ca dyy
51 -7.835162 1 Ca dzz 46 -7.272816 1 Ca dxx
8 -6.474318 1 Ca s 6 4.553324 1 Ca s
5 -4.513181 1 Ca s 40 -3.699221 1 Ca dxx
43 -3.713688 1 Ca dyy 45 -3.706211 1 Ca dzz
Vector 42 Occ=0.000000D+00 E= 5.440616D-01
MO Center= -4.8D-01, -9.1D-14, 1.5D-14, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.846214 1 Ca py 23 -1.222126 1 Ca py
29 -1.118655 1 Ca py 32 0.683791 1 Ca py
27 -0.310442 1 Ca pz 17 -0.292292 1 Ca py
13 0.208095 1 Ca py 24 0.205501 1 Ca pz
30 0.188097 1 Ca pz 33 -0.114980 1 Ca pz
Vector 43 Occ=0.000000D+00 E= 5.471509D-01
MO Center= -4.8D-01, 5.2D-14, 3.2D-13, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.844237 1 Ca pz 24 -1.218926 1 Ca pz
30 -1.119758 1 Ca pz 33 0.689998 1 Ca pz
26 0.310111 1 Ca py 18 -0.294795 1 Ca pz
14 0.207352 1 Ca pz 23 -0.204965 1 Ca py
29 -0.188294 1 Ca py 32 0.116025 1 Ca py
Vector 44 Occ=0.000000D+00 E= 7.331935D-01
MO Center= -8.8D-01, 1.4D-16, 5.8D-15, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -3.647487 2 O s 6 3.538148 1 Ca s
7 2.784561 1 Ca s 25 2.120896 1 Ca px
28 1.852226 1 Ca px 46 1.800032 1 Ca dxx
66 1.587248 2 O px 22 -1.212370 1 Ca px
40 -1.092218 1 Ca dxx 5 -1.078247 1 Ca s
Vector 45 Occ=0.000000D+00 E= 7.707407D-01
MO Center= 2.8D-01, 1.9D-15, 1.6D-14, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.339171 1 Ca s 61 -2.948819 2 O s
65 2.639783 2 O s 5 -2.272256 1 Ca s
43 -2.246046 1 Ca dyy 45 -2.246721 1 Ca dzz
40 -1.967732 1 Ca dxx 8 -1.452671 1 Ca s
7 1.414474 1 Ca s 57 1.079124 2 O s
Vector 46 Occ=0.000000D+00 E= 8.532425D-01
MO Center= 1.5D+00, -6.8D-15, 6.9D-16, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 6.465827 2 O s 65 -3.600742 2 O s
6 2.794523 1 Ca s 7 2.281766 1 Ca s
57 -2.291402 2 O s 75 -1.206812 2 O dxx
78 -1.104988 2 O dyy 80 -1.110308 2 O dzz
5 -1.043468 1 Ca s 40 -1.048095 1 Ca dxx
Vector 47 Occ=0.000000D+00 E= 9.548140D-01
MO Center= 1.4D+00, 4.1D-15, -8.2D-16, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.647487 2 O py 59 -0.903085 2 O py
67 -0.843091 2 O py 64 -0.264563 2 O pz
55 -0.258895 2 O py 26 -0.211889 1 Ca py
35 -0.168429 1 Ca dxy 29 0.152433 1 Ca py
60 0.145430 2 O pz 68 0.135455 2 O pz
Vector 48 Occ=0.000000D+00 E= 9.566286D-01
MO Center= 1.4D+00, 3.8D-16, -1.1D-15, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.667380 2 O pz 60 -0.860601 2 O pz
68 -0.843911 2 O pz 63 0.268057 2 O py
56 -0.259929 2 O pz 27 -0.223563 1 Ca pz
36 -0.174521 1 Ca dxz 48 -0.153363 1 Ca dxz
30 0.149567 1 Ca pz 59 -0.137953 2 O py
Vector 49 Occ=0.000000D+00 E= 1.110447D+00
MO Center= 1.4D+00, 3.9D-16, 1.4D-15, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 8.493655 1 Ca s 6 3.697095 1 Ca s
61 2.593473 2 O s 5 -2.149986 1 Ca s
46 -2.139798 1 Ca dxx 62 -2.097338 2 O px
65 -2.053650 2 O s 40 -2.002402 1 Ca dxx
49 -1.891865 1 Ca dyy 51 -1.899245 1 Ca dzz
Vector 50 Occ=0.000000D+00 E= 1.402265D+00
MO Center= 1.5D+00, -5.2D-16, 3.0D-16, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.645138 2 O dyz 78 0.284640 2 O dyy
80 -0.284674 2 O dzz 50 -0.156100 1 Ca dyz
49 -0.027019 1 Ca dyy 51 0.027000 1 Ca dzz
38 0.026014 1 Ca dyz
Vector 51 Occ=0.000000D+00 E= 1.413458D+00
MO Center= 1.5D+00, 1.7D-16, -4.9D-17, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -0.846379 2 O dzz 78 0.800798 2 O dyy
79 -0.570029 2 O dyz 6 0.128672 1 Ca s
49 -0.098572 1 Ca dyy 7 0.086242 1 Ca s
5 -0.060494 1 Ca s 45 -0.057524 1 Ca dzz
51 0.057500 1 Ca dzz 50 0.054011 1 Ca dyz
Vector 52 Occ=0.000000D+00 E= 1.437655D+00
MO Center= 1.3D+00, 3.3D-16, -1.6D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.709572 2 O dxy 47 0.636303 1 Ca dxy
35 0.472232 1 Ca dxy 41 -0.451093 1 Ca dxy
67 -0.331797 2 O py 77 -0.285058 2 O dxz
26 0.250927 1 Ca py 23 -0.141236 1 Ca py
29 0.119387 1 Ca py 48 -0.106086 1 Ca dxz
Vector 53 Occ=0.000000D+00 E= 1.441463D+00
MO Center= 1.3D+00, 1.8D-16, 2.8D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.708901 2 O dxz 48 0.649102 1 Ca dxz
36 0.473494 1 Ca dxz 42 -0.453593 1 Ca dxz
68 -0.340094 2 O pz 76 0.284948 2 O dxy
27 0.252357 1 Ca pz 24 -0.142237 1 Ca pz
30 0.125415 1 Ca pz 47 0.108246 1 Ca dxy
Vector 54 Occ=0.000000D+00 E= 1.652524D+00
MO Center= 5.2D-01, 1.4D-16, -2.5D-16, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.577524 1 Ca s 65 2.321330 2 O s
7 -1.443475 1 Ca s 28 -1.217986 1 Ca px
43 -1.111304 1 Ca dyy 45 -1.095210 1 Ca dzz
25 -1.086453 1 Ca px 5 -1.040633 1 Ca s
34 -0.909026 1 Ca dxx 46 -0.903485 1 Ca dxx
Vector 55 Occ=0.000000D+00 E= 1.884271D+00
MO Center= -4.9D-01, 4.5D-16, -3.6D-19, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -2.279525 1 Ca dyz 38 2.088603 1 Ca dyz
50 0.714957 1 Ca dyz 43 -0.059803 1 Ca dyy
45 0.054160 1 Ca dzz 37 0.052303 1 Ca dyy
39 -0.052073 1 Ca dzz 79 -0.032790 2 O dyz
Vector 56 Occ=0.000000D+00 E= 1.884322D+00
MO Center= -4.9D-01, -1.8D-16, -2.3D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.149259 1 Ca dzz 43 -1.130120 1 Ca dyy
37 1.043837 1 Ca dyy 39 -1.044691 1 Ca dzz
51 -0.370289 1 Ca dzz 49 0.344261 1 Ca dyy
44 0.113832 1 Ca dyz 38 -0.104343 1 Ca dyz
7 0.049689 1 Ca s 50 -0.035555 1 Ca dyz
Vector 57 Occ=0.000000D+00 E= 1.970202D+00
MO Center= -3.5D-01, 3.8D-17, 1.0D-19, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.279000 1 Ca dxy 35 -2.007216 1 Ca dxy
47 -0.779233 1 Ca dxy 76 0.451332 2 O dxy
42 -0.384925 1 Ca dxz 36 0.339016 1 Ca dxz
67 0.248836 2 O py 63 -0.148097 2 O py
48 0.131617 1 Ca dxz 29 -0.125018 1 Ca py
Vector 58 Occ=0.000000D+00 E= 1.975996D+00
MO Center= -3.5D-01, -5.6D-19, -2.8D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.281555 1 Ca dxz 36 -2.004367 1 Ca dxz
48 -0.785523 1 Ca dxz 77 0.452307 2 O dxz
41 0.385356 1 Ca dxy 35 -0.338543 1 Ca dxy
68 0.248801 2 O pz 64 -0.148201 2 O pz
47 -0.132672 1 Ca dxy 30 -0.130105 1 Ca pz
Vector 59 Occ=0.000000D+00 E= 2.398929D+00
MO Center= 1.1D-01, 6.9D-17, -9.8D-17, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.661408 1 Ca s 61 2.522248 2 O s
40 -2.237172 1 Ca dxx 65 -1.604619 2 O s
62 -1.159825 2 O px 25 -1.113871 1 Ca px
6 0.978637 1 Ca s 34 0.981818 1 Ca dxx
78 -0.864520 2 O dyy 28 0.858763 1 Ca px
Vector 60 Occ=0.000000D+00 E= 2.844432D+00
MO Center= 1.5D+00, -4.2D-17, 4.0D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 6.948139 2 O s 65 -2.345902 2 O s
78 -2.301282 2 O dyy 80 -2.297850 2 O dzz
75 -2.255643 2 O dxx 7 0.940704 1 Ca s
57 -0.742152 2 O s 66 0.480517 2 O px
6 -0.420975 1 Ca s 53 -0.384423 2 O s
Vector 61 Occ=0.000000D+00 E= 3.872065D+00
MO Center= -6.2D-01, -4.9D-14, 2.7D-13, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 24.992477 1 Ca s 5 -13.523110 1 Ca s
40 -6.259473 1 Ca dxx 43 -5.903989 1 Ca dyy
45 -5.904919 1 Ca dzz 7 3.092882 1 Ca s
37 -1.695189 1 Ca dyy 39 -1.694592 1 Ca dzz
4 1.575908 1 Ca s 34 -1.519218 1 Ca dxx
Vector 62 Occ=0.000000D+00 E= 3.966697D+00
MO Center= -5.0D-01, 8.7D-14, -1.4D-14, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.458216 1 Ca py 20 -2.117005 1 Ca py
26 -1.234688 1 Ca py 13 0.626820 1 Ca py
24 -0.407900 1 Ca pz 29 0.398441 1 Ca py
21 0.351282 1 Ca pz 32 -0.216996 1 Ca py
27 0.204877 1 Ca pz 14 -0.104010 1 Ca pz
Vector 63 Occ=0.000000D+00 E= 3.969202D+00
MO Center= -5.0D-01, -4.0D-14, -2.4D-13, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.458620 1 Ca pz 21 -2.116897 1 Ca pz
27 -1.234996 1 Ca pz 14 0.626665 1 Ca pz
23 0.407967 1 Ca py 30 0.397649 1 Ca pz
20 -0.351264 1 Ca py 33 -0.216847 1 Ca pz
26 -0.204926 1 Ca py 13 0.103985 1 Ca py
Vector 64 Occ=0.000000D+00 E= 4.124234D+00
MO Center= -3.4D-01, 1.6D-15, -8.9D-15, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.846059 1 Ca s 5 -3.256272 1 Ca s
22 2.699318 1 Ca px 19 -2.156165 1 Ca px
25 -1.735841 1 Ca px 40 -1.606202 1 Ca dxx
43 -1.435034 1 Ca dyy 45 -1.435399 1 Ca dzz
65 0.913775 2 O s 46 -0.661476 1 Ca dxx
Vector 65 Occ=0.000000D+00 E= 4.940424D+00
MO Center= 1.5D+00, -4.6D-17, -7.2D-17, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.502735 2 O pz 56 -1.259847 2 O pz
64 -0.871789 2 O pz 68 0.354289 2 O pz
59 0.260004 2 O py 55 -0.218064 2 O py
63 -0.150798 2 O py 42 0.081706 1 Ca dxz
67 0.061289 2 O py 33 -0.060456 1 Ca pz
Vector 66 Occ=0.000000D+00 E= 4.946868D+00
MO Center= 1.5D+00, 1.9D-16, -7.9D-17, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.487682 2 O py 55 -1.265629 2 O py
63 -0.854705 2 O py 67 0.348500 2 O py
60 -0.257537 2 O pz 56 0.219012 2 O pz
64 0.148001 2 O pz 41 0.078702 1 Ca dxy
68 -0.060340 2 O pz 32 -0.059716 1 Ca py
Vector 67 Occ=0.000000D+00 E= 5.030947D+00
MO Center= 1.5D+00, -5.7D-17, 4.8D-18, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.775458 1 Ca s 58 1.613947 2 O px
54 -1.285180 2 O px 62 -1.160717 2 O px
61 0.953531 2 O s 66 0.602001 2 O px
46 -0.539892 1 Ca dxx 65 -0.482733 2 O s
6 -0.383711 1 Ca s 49 -0.374638 1 Ca dyy
Vector 68 Occ=0.000000D+00 E= 6.649176D+00
MO Center= 1.5D+00, 5.1D-18, 1.3D-16, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.778845 2 O dyz 79 -0.813628 2 O dyz
74 -0.404257 2 O dzz 72 0.392850 2 O dyy
80 0.185177 2 O dzz 78 -0.178909 2 O dyy
50 0.052425 1 Ca dyz
Vector 69 Occ=0.000000D+00 E= 6.651529D+00
MO Center= 1.5D+00, 1.1D-16, 2.0D-16, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.948868 2 O dzz 72 -0.820252 2 O dyy
73 0.794673 2 O dyz 80 -0.437464 2 O dzz
78 0.366591 2 O dyy 79 -0.361680 2 O dyz
6 0.158367 1 Ca s 69 -0.109943 2 O dxx
5 -0.080127 1 Ca s 40 -0.079000 1 Ca dxx
Vector 70 Occ=0.000000D+00 E= 6.656779D+00
MO Center= 1.5D+00, -5.9D-17, 4.6D-17, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.931648 2 O dxz 77 -0.936282 2 O dxz
70 0.327197 2 O dxy 76 -0.158596 2 O dxy
48 -0.137164 1 Ca dxz 27 -0.100436 1 Ca pz
42 -0.097651 1 Ca dxz 24 0.093106 1 Ca pz
68 0.071447 2 O pz 36 0.059395 1 Ca dxz
Vector 71 Occ=0.000000D+00 E= 6.695284D+00
MO Center= 1.5D+00, -4.8D-17, 1.7D-17, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.931636 2 O dxy 76 -0.936332 2 O dxy
71 -0.327196 2 O dxz 77 0.158602 2 O dxz
47 -0.137319 1 Ca dxy 26 -0.100341 1 Ca py
41 -0.097710 1 Ca dxy 23 0.092766 1 Ca py
67 0.070681 2 O py 35 0.059300 1 Ca dxy
Vector 72 Occ=0.000000D+00 E= 6.916981D+00
MO Center= 1.4D+00, -7.5D-18, -8.2D-17, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.521849 1 Ca s 69 -1.150156 2 O dxx
5 -0.801441 1 Ca s 40 -0.768074 1 Ca dxx
61 0.771611 2 O s 72 0.668764 2 O dyy
75 0.568206 2 O dxx 78 -0.560262 2 O dyy
25 -0.501651 1 Ca px 62 -0.480821 2 O px
Vector 73 Occ=0.000000D+00 E= 1.666519D+01
MO Center= -4.1D-01, 2.2D-16, -5.5D-16, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 36.107857 1 Ca s 5 -9.881973 1 Ca s
40 -7.803162 1 Ca dxx 43 -7.669200 1 Ca dyy
45 -7.669235 1 Ca dzz 37 -6.922122 1 Ca dyy
39 -6.922133 1 Ca dzz 34 -6.866919 1 Ca dxx
3 -4.452308 1 Ca s 4 4.166941 1 Ca s
Vector 74 Occ=0.000000D+00 E= 1.720582D+01
MO Center= 1.4D+00, 8.0D-18, 3.7D-17, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 7.843161 2 O s 6 7.353555 1 Ca s
61 4.846206 2 O s 69 -3.231457 2 O dxx
72 -3.225928 2 O dyy 74 -3.222645 2 O dzz
78 -2.432938 2 O dyy 80 -2.434254 2 O dzz
75 -2.395511 2 O dxx 5 -2.339157 1 Ca s
Vector 75 Occ=0.000000D+00 E= 3.220092D+01
MO Center= -4.9D-01, 2.8D-16, 2.0D-15, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 94.613718 1 Ca s 34 -27.669949 1 Ca dxx
37 -27.741073 1 Ca dyy 39 -27.741092 1 Ca dzz
40 -19.267166 1 Ca dxx 43 -19.087736 1 Ca dyy
45 -19.087756 1 Ca dzz 4 -5.384138 1 Ca s
3 -3.871289 1 Ca s 7 3.385381 1 Ca s
Vector 76 Occ=0.000000D+00 E= 6.509623D+01
MO Center= 1.5D+00, -1.1D-19, 1.7D-17, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 5.281233 2 O s 61 4.493419 2 O s
53 -4.188047 2 O s 52 2.682960 2 O s
6 2.355262 1 Ca s 69 -2.185987 2 O dxx
72 -2.180536 2 O dyy 74 -2.180859 2 O dzz
78 -2.064857 2 O dyy 80 -2.064621 2 O dzz
Vector 77 Occ=0.000000D+00 E= 1.087661D+02
MO Center= -4.9D-01, -6.0D-18, -1.9D-17, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.103216 1 Ca pz 14 -0.759533 1 Ca pz
21 0.613325 1 Ca pz 24 -0.442361 1 Ca pz
27 0.193320 1 Ca pz 10 0.187353 1 Ca py
13 -0.128987 1 Ca py 20 0.104157 1 Ca py
23 -0.075123 1 Ca py 30 -0.062678 1 Ca pz
Vector 78 Occ=0.000000D+00 E= 1.087662D+02
MO Center= -4.9D-01, -8.3D-18, 1.6D-17, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.103217 1 Ca py 13 -0.759526 1 Ca py
20 0.613315 1 Ca py 23 -0.442350 1 Ca py
26 0.193316 1 Ca py 11 -0.187353 1 Ca pz
14 0.128986 1 Ca pz 21 -0.104156 1 Ca pz
24 0.075122 1 Ca pz 29 -0.062681 1 Ca py
Vector 79 Occ=0.000000D+00 E= 1.088913D+02
MO Center= -4.9D-01, -2.7D-20, 1.5D-17, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.119450 1 Ca px 12 -0.773971 1 Ca px
19 0.640501 1 Ca px 6 -0.537631 1 Ca s
22 -0.495871 1 Ca px 25 0.271519 1 Ca px
65 -0.170408 2 O s 40 0.129852 1 Ca dxx
37 0.122111 1 Ca dyy 39 0.122112 1 Ca dzz
Vector 80 Occ=0.000000D+00 E= 3.397481D+02
MO Center= -4.9D-01, -2.9D-19, 1.5D-16, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 22.751573 1 Ca s 34 -7.231708 1 Ca dxx
37 -7.244888 1 Ca dyy 39 -7.244889 1 Ca dzz
40 -4.570310 1 Ca dxx 43 -4.536568 1 Ca dyy
45 -4.536568 1 Ca dzz 4 -2.737662 1 Ca s
5 2.483751 1 Ca s 2 -2.028919 1 Ca s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.997 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 14 12 13 15 16 17 20 19 18
overlap 0.997 0.910 0.999 0.999 0.996 0.998 1.000 0.815 1.000 0.812
alpha 21 22 23 24 25 26 27 28 29 30
beta 22 21 23 24 26 25 27 28 30 29
overlap 0.916 0.998 0.999 0.998 0.982 0.999 0.999 0.998 0.998 1.000
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 35 37 36 39 38 40
overlap 0.991 0.975 0.999 0.981 0.985 1.000 0.996 1.000 0.999 1.000
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 51
overlap 0.999 0.999 1.000 0.998 0.997 0.998 0.996 1.000 0.999 0.997
alpha 51 52 53 54 55 56 57 58 59 60
beta 50 52 53 54 55 56 57 58 59 60
overlap 1.000 1.000 1.000 0.998 0.999 0.999 1.000 1.000 1.000 1.000
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 66 65 67 69 68 71
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.976 0.996 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 72 73 74 75 76 78 77 79 80
overlap 1.000 0.980 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7548 (Exact = 0.7500)
center of mass
--------------
x = 0.12902298 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 157.584716580067 0.000000000000
0.000000000000 0.000000000000 157.584716580067
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -14.000000 -13.000000 28.000000
1 1 0 0 -3.131933 -4.739340 -1.992129 3.599535
1 0 1 0 -0.000000 0.000000 -0.000000 0.000000
1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 2 0 0 -13.663500 -50.330720 -42.626860 79.294080
2 1 1 0 0.000000 -0.000000 0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -9.870160 -5.586479 -4.283681 0.000000
2 0 1 1 -0.196907 -0.010251 -0.186656 0.000000
2 0 0 2 -11.008949 -5.645778 -5.363172 0.000000
Line search:
step= 1.00 grad=-1.3D-03 hess= 1.2D-03 energy= -752.517754 mode=downhill
new step= 0.54 predicted energy= -752.518004
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
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 Ca 20.0000 -0.50804373 0.00000000 0.00000000
2 O 8.0000 1.48645087 0.00000000 0.00000000
Atomic Mass
-----------
Ca 39.962590
O 15.994910
Effective nuclear repulsion energy (a.u.) 42.4510348811
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
3.2706099942 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Ca1O1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ca 6-311++G(2d,2p) 20 51 9s8p3d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 27
Alpha electrons : 14
Beta electrons : 13
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 80
number of shells: 31
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ca 1.80 112 19.0 590
O 0.60 49 12.0 434
Grid pruning is: on
Number of quadrature shells: 161
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: ovcb theory=dft xc=m06-2x formula=Ca1O1 charge=1 mult=2
Time after variat. SCF: 38.7
Time prior to 1st pass: 38.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255792
Stack Space remaining (MW): 62.26 62258404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -752.5178981671 -7.95D+02 2.40D-04 1.48D-04 39.6
2.42D-04 1.39D-04
d= 0,ls=0.0,diis 2 -752.5180077073 -1.10D-04 5.43D-05 2.27D-05 40.3
5.70D-05 1.63D-05
d= 0,ls=0.0,diis 3 -752.5180143670 -6.66D-06 3.06D-05 1.26D-05 41.0
3.69D-05 1.12D-05
d= 0,ls=0.0,diis 4 -752.5180193097 -4.94D-06 1.11D-05 7.58D-07 41.7
1.24D-05 4.63D-07
d= 0,ls=0.0,diis 5 -752.5180198169 -5.07D-07 3.12D-06 1.75D-08 42.5
5.67D-06 2.96D-08
Total DFT energy = -752.518019816883
One electron energy = -1110.287843586999
Coulomb energy = 359.841310742854
Exchange-Corr. energy = -44.522521853809
Nuclear repulsion energy = 42.451034881071
Numeric. integr. density = 27.000001185691
Total iterative time = 3.7s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.469612D+02
MO Center= -5.1D-01, -2.1D-20, 1.5D-17, r^2= 2.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.684975 1 Ca s 1 0.384341 1 Ca s
3 0.033411 1 Ca s 6 0.026626 1 Ca s
Vector 2 Occ=1.000000D+00 E=-1.979322D+01
MO Center= 1.5D+00, 9.4D-19, 1.8D-17, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.553904 2 O s 53 0.464282 2 O s
Vector 3 Occ=1.000000D+00 E=-1.606962D+01
MO Center= -5.1D-01, 4.3D-16, 4.2D-16, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.569881 1 Ca s 3 0.526424 1 Ca s
2 -0.341119 1 Ca s 1 -0.121095 1 Ca s
6 -0.098894 1 Ca s 5 0.090286 1 Ca s
Vector 4 Occ=1.000000D+00 E=-1.318427D+01
MO Center= -5.1D-01, -4.0D-16, 7.9D-17, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.904759 1 Ca py 14 -0.152183 1 Ca pz
10 0.094987 1 Ca py 20 0.076170 1 Ca py
Vector 5 Occ=1.000000D+00 E=-1.318354D+01
MO Center= -5.1D-01, -6.0D-17, -3.9D-16, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.904783 1 Ca pz 13 0.152187 1 Ca py
11 0.094990 1 Ca pz 21 0.076117 1 Ca pz
Vector 6 Occ=1.000000D+00 E=-1.318289D+01
MO Center= -5.1D-01, 2.0D-17, 5.6D-17, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.917547 1 Ca px 9 0.096339 1 Ca px
19 0.077170 1 Ca px
Vector 7 Occ=1.000000D+00 E=-2.174603D+00
MO Center= -5.2D-01, -1.9D-17, -1.7D-15, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.597151 1 Ca s 6 0.590406 1 Ca s
4 -0.468088 1 Ca s 3 -0.266735 1 Ca s
2 0.127304 1 Ca s 1 0.042423 1 Ca s
43 0.028207 1 Ca dyy 45 0.027067 1 Ca dzz
Vector 8 Occ=1.000000D+00 E=-1.420495D+00
MO Center= -3.7D-01, -4.8D-16, -2.3D-16, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.562461 1 Ca px 12 -0.317120 1 Ca px
25 0.271560 1 Ca px 19 0.268605 1 Ca px
57 0.135428 2 O s 61 0.084975 2 O s
53 -0.046059 2 O s 58 -0.034226 2 O px
9 -0.030471 1 Ca px 52 -0.029809 2 O s
Vector 9 Occ=1.000000D+00 E=-1.413608D+00
MO Center= -5.1D-01, -1.4D-16, -3.1D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.589442 1 Ca py 13 -0.328716 1 Ca py
26 0.279719 1 Ca py 20 0.277222 1 Ca py
24 -0.099148 1 Ca pz 14 0.055292 1 Ca pz
27 -0.047051 1 Ca pz 21 -0.046631 1 Ca pz
10 -0.031586 1 Ca py
Vector 10 Occ=1.000000D+00 E=-1.410544D+00
MO Center= -5.1D-01, 3.8D-16, 3.6D-15, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.589462 1 Ca pz 14 -0.328866 1 Ca pz
27 0.279312 1 Ca pz 21 0.277595 1 Ca pz
23 0.099152 1 Ca py 13 -0.055317 1 Ca py
26 0.046982 1 Ca py 20 0.046693 1 Ca py
11 -0.031600 1 Ca pz
Vector 11 Occ=1.000000D+00 E=-1.175585D+00
MO Center= 1.3D+00, -1.7D-15, 1.3D-15, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.558733 2 O s 61 0.465451 2 O s
22 -0.193388 1 Ca px 53 -0.190507 2 O s
52 -0.122990 2 O s 12 0.104902 1 Ca px
19 -0.092834 1 Ca px 25 -0.087133 1 Ca px
6 -0.075531 1 Ca s 7 0.064186 1 Ca s
Vector 12 Occ=1.000000D+00 E=-6.096639D-01
MO Center= 1.4D+00, 2.7D-15, -4.3D-16, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.431529 2 O py 63 0.413971 2 O py
55 0.297247 2 O py 47 0.120850 1 Ca dxy
41 0.084760 1 Ca dxy 60 -0.072594 2 O pz
35 0.070672 1 Ca dxy 64 -0.069640 2 O pz
23 -0.053684 1 Ca py 56 -0.050005 2 O pz
Vector 13 Occ=1.000000D+00 E=-5.617126D-01
MO Center= 1.4D+00, -6.5D-16, -6.1D-16, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.429177 2 O px 58 0.423200 2 O px
7 -0.314926 1 Ca s 54 0.290740 2 O px
65 0.212736 2 O s 6 0.165476 1 Ca s
57 0.114907 2 O s 22 0.113234 1 Ca px
40 -0.109540 1 Ca dxx 28 -0.101640 1 Ca px
Vector 14 Occ=1.000000D+00 E=-5.502532D-01
MO Center= 1.4D+00, -2.8D-16, -9.8D-16, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.416182 2 O pz 64 0.409237 2 O pz
56 0.286854 2 O pz 48 0.156895 1 Ca dxz
42 0.107412 1 Ca dxz 36 0.091720 1 Ca dxz
59 0.070013 2 O py 63 0.068844 2 O py
24 -0.058284 1 Ca pz 30 0.055120 1 Ca pz
Vector 15 Occ=0.000000D+00 E=-2.588992D-01
MO Center= -1.2D+00, -1.3D-14, 4.7D-14, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.651597 1 Ca s 8 0.375073 1 Ca s
28 -0.303763 1 Ca px 6 -0.249283 1 Ca s
5 -0.207708 1 Ca s 4 0.124716 1 Ca s
51 0.097276 1 Ca dzz 49 0.089518 1 Ca dyy
22 0.085687 1 Ca px 40 -0.072756 1 Ca dxx
Vector 16 Occ=0.000000D+00 E=-1.870319D-01
MO Center= -1.1D+00, 9.6D-15, 1.1D-14, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.742438 1 Ca py 47 -0.611547 1 Ca dxy
35 -0.289292 1 Ca dxy 41 -0.268772 1 Ca dxy
32 0.228769 1 Ca py 23 -0.149893 1 Ca py
30 -0.125259 1 Ca pz 67 -0.108545 2 O py
48 0.103157 1 Ca dxz 13 0.065898 1 Ca py
Vector 17 Occ=0.000000D+00 E=-1.856620D-01
MO Center= -1.1D+00, 1.1D-14, -7.5D-14, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.759889 1 Ca pz 48 -0.597615 1 Ca dxz
36 -0.282377 1 Ca dxz 42 -0.260997 1 Ca dxz
33 0.214527 1 Ca pz 24 -0.153791 1 Ca pz
29 0.128182 1 Ca py 68 -0.108574 2 O pz
47 -0.100828 1 Ca dxy 14 0.067234 1 Ca pz
Vector 18 Occ=0.000000D+00 E=-1.731832D-01
MO Center= -1.1D+00, -8.8D-16, -2.2D-14, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.876067 1 Ca px 7 0.777580 1 Ca s
65 -0.714636 2 O s 46 -0.483980 1 Ca dxx
61 0.354029 2 O s 40 -0.234126 1 Ca dxx
31 0.223104 1 Ca px 51 0.216910 1 Ca dzz
34 -0.202617 1 Ca dxx 22 -0.150894 1 Ca px
Vector 19 Occ=0.000000D+00 E=-1.724158D-01
MO Center= -5.1D-01, -2.5D-14, -4.4D-15, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.042984 1 Ca dyz 38 0.550605 1 Ca dyz
44 0.536638 1 Ca dyz 49 0.170552 1 Ca dyy
51 -0.171196 1 Ca dzz 39 -0.090673 1 Ca dzz
37 0.089698 1 Ca dyy 45 -0.088183 1 Ca dzz
43 0.087576 1 Ca dyy
Vector 20 Occ=0.000000D+00 E=-1.721380D-01
MO Center= -5.3D-01, 3.6D-14, 3.8D-14, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.520176 1 Ca dyy 51 -0.496966 1 Ca dzz
50 -0.331942 1 Ca dyz 37 0.290694 1 Ca dyy
43 0.276615 1 Ca dyy 39 -0.247936 1 Ca dzz
45 -0.249066 1 Ca dzz 7 0.204000 1 Ca s
28 0.189051 1 Ca px 38 -0.175818 1 Ca dyz
Vector 21 Occ=0.000000D+00 E=-1.257282D-01
MO Center= -2.3D-01, -2.1D-14, -7.2D-16, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.918448 1 Ca dxy 35 0.519966 1 Ca dxy
41 0.512629 1 Ca dxy 32 0.415184 1 Ca py
29 0.340544 1 Ca py 63 -0.189202 2 O py
48 -0.154527 1 Ca dxz 67 -0.134307 2 O py
59 -0.129842 2 O py 55 -0.093163 2 O py
Vector 22 Occ=0.000000D+00 E=-1.202677D-01
MO Center= -2.1D-01, -1.1D-15, -2.1D-14, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.935936 1 Ca dxz 36 0.522608 1 Ca dxz
42 0.506471 1 Ca dxz 33 0.405197 1 Ca pz
30 0.341870 1 Ca pz 64 -0.218685 2 O pz
47 0.157464 1 Ca dxy 68 -0.148403 2 O pz
60 -0.138746 2 O pz 56 -0.101734 2 O pz
Vector 23 Occ=0.000000D+00 E=-9.066121D-02
MO Center= -8.3D-01, 4.9D-14, 7.2D-14, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.034187 1 Ca s 15 -0.810093 1 Ca s
8 -0.745324 1 Ca s 28 -0.484267 1 Ca px
65 0.420240 2 O s 46 -0.194899 1 Ca dxx
5 -0.161390 1 Ca s 40 -0.116620 1 Ca dxx
16 0.093391 1 Ca px 34 -0.087383 1 Ca dxx
Vector 24 Occ=0.000000D+00 E=-8.049061D-02
MO Center= -8.9D-01, 8.5D-16, 4.3D-15, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.778521 1 Ca px 46 0.401455 1 Ca dxx
65 -0.362226 2 O s 8 0.356451 1 Ca s
7 0.285083 1 Ca s 61 -0.281770 2 O s
16 0.275557 1 Ca px 15 -0.212979 1 Ca s
51 -0.173851 1 Ca dzz 49 -0.170609 1 Ca dyy
Vector 25 Occ=0.000000D+00 E=-6.271509D-02
MO Center= -4.4D-01, -4.0D-14, 6.6D-15, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.833261 1 Ca py 29 -0.697911 1 Ca py
32 0.246043 1 Ca py 47 -0.146930 1 Ca dxy
18 -0.138559 1 Ca pz 41 -0.117094 1 Ca dxy
30 0.116207 1 Ca pz 35 -0.111905 1 Ca dxy
67 0.095780 2 O py 23 0.093336 1 Ca py
Vector 26 Occ=0.000000D+00 E=-6.200372D-02
MO Center= -4.4D-01, -5.5D-15, -2.8D-14, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.848724 1 Ca pz 30 -0.684710 1 Ca pz
33 0.224100 1 Ca pz 48 -0.161978 1 Ca dxz
17 0.141326 1 Ca py 42 -0.116958 1 Ca dxz
36 -0.115466 1 Ca dxz 29 -0.113858 1 Ca py
68 0.095571 2 O pz 24 0.089136 1 Ca pz
Vector 27 Occ=0.000000D+00 E=-3.846025D-02
MO Center= 5.4D-01, -1.0D-14, 2.2D-15, r^2= 6.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.547853 1 Ca px 31 -1.391637 1 Ca px
7 -0.510760 1 Ca s 65 0.406313 2 O s
15 0.270905 1 Ca s 46 -0.253629 1 Ca dxx
8 -0.227984 1 Ca s 61 0.193995 2 O s
51 0.159636 1 Ca dzz 49 0.158126 1 Ca dyy
Vector 28 Occ=0.000000D+00 E=-2.816230D-02
MO Center= -1.3D+00, -1.4D-13, -1.5D-13, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.450931 1 Ca s 7 -2.648506 1 Ca s
15 -1.583683 1 Ca s 28 0.904347 1 Ca px
65 -0.845572 2 O s 31 -0.645341 1 Ca px
46 0.390425 1 Ca dxx 5 0.368504 1 Ca s
16 0.329699 1 Ca px 40 0.251463 1 Ca dxx
Vector 29 Occ=0.000000D+00 E=-1.992584D-02
MO Center= -4.3D-01, 1.2D-13, -2.0D-14, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.091865 1 Ca py 17 -1.499844 1 Ca py
29 -1.159614 1 Ca py 33 -0.345825 1 Ca pz
18 0.248040 1 Ca pz 30 0.191687 1 Ca pz
23 0.117623 1 Ca py 67 0.107673 2 O py
41 -0.096577 1 Ca dxy 35 -0.089144 1 Ca dxy
Vector 30 Occ=0.000000D+00 E=-1.907183D-02
MO Center= -4.3D-01, 2.4D-14, 1.4D-13, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.100607 1 Ca pz 18 -1.492434 1 Ca pz
30 -1.161578 1 Ca pz 32 0.347345 1 Ca py
17 -0.246696 1 Ca py 29 -0.192090 1 Ca py
24 0.115005 1 Ca pz 68 0.102897 2 O pz
48 -0.096160 1 Ca dxz 42 -0.092657 1 Ca dxz
Vector 31 Occ=0.000000D+00 E= 4.125675D-02
MO Center= 1.2D-01, -4.2D-16, -2.5D-15, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.033243 1 Ca s 28 3.175744 1 Ca px
65 -2.437891 2 O s 31 -1.904300 1 Ca px
8 -1.473557 1 Ca s 66 1.268384 2 O px
16 0.861945 1 Ca px 46 0.749944 1 Ca dxx
61 -0.561363 2 O s 49 -0.416413 1 Ca dyy
Vector 32 Occ=0.000000D+00 E= 8.043818D-02
MO Center= 1.5D+00, -2.2D-14, 3.8D-15, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.572705 2 O py 63 -0.508833 2 O py
29 -0.480914 1 Ca py 32 -0.315025 1 Ca py
68 -0.264396 2 O pz 47 -0.252280 1 Ca dxy
41 -0.222173 1 Ca dxy 35 -0.207771 1 Ca dxy
17 0.128713 1 Ca py 55 -0.104451 2 O py
Vector 33 Occ=0.000000D+00 E= 8.217926D-02
MO Center= 1.5D+00, 1.2D-14, 7.0D-14, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.577743 2 O pz 64 -0.545208 2 O pz
30 -0.476046 1 Ca pz 33 -0.309591 1 Ca pz
67 0.265245 2 O py 42 -0.225258 1 Ca dxz
48 -0.225733 1 Ca dxz 36 -0.205861 1 Ca dxz
18 0.125144 1 Ca pz 56 -0.106985 2 O pz
Vector 34 Occ=0.000000D+00 E= 9.144006D-02
MO Center= 1.2D+00, 1.5D-14, -7.2D-14, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 4.659979 2 O s 7 -2.893669 1 Ca s
61 -2.315207 2 O s 28 -1.729112 1 Ca px
66 -0.549772 2 O px 6 -0.442535 1 Ca s
51 0.391141 1 Ca dzz 49 0.385215 1 Ca dyy
8 -0.347078 1 Ca s 31 -0.329069 1 Ca px
Vector 35 Occ=0.000000D+00 E= 1.410872D-01
MO Center= 1.4D+00, 8.2D-16, -1.1D-15, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 4.644159 2 O s 66 -3.321654 2 O px
7 -2.576096 1 Ca s 28 -2.532710 1 Ca px
61 -1.883140 2 O s 31 0.829940 1 Ca px
62 0.618641 2 O px 49 -0.550019 1 Ca dyy
51 -0.535379 1 Ca dzz 46 -0.403403 1 Ca dxx
Vector 36 Occ=0.000000D+00 E= 2.307655D-01
MO Center= -5.1D-01, 1.8D-15, 3.3D-17, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.435888 1 Ca dyz 44 -0.930385 1 Ca dyz
38 -0.675899 1 Ca dyz 49 0.237675 1 Ca dyy
51 -0.236208 1 Ca dzz 43 -0.153282 1 Ca dyy
45 0.153776 1 Ca dzz 37 -0.111515 1 Ca dyy
39 0.111584 1 Ca dzz
Vector 37 Occ=0.000000D+00 E= 2.310048D-01
MO Center= -5.1D-01, -7.6D-16, -3.2D-15, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.764851 1 Ca dzz 49 -0.671313 1 Ca dyy
43 0.479884 1 Ca dyy 50 0.474011 1 Ca dyz
45 -0.450008 1 Ca dzz 37 0.339859 1 Ca dyy
39 -0.335771 1 Ca dzz 44 -0.306909 1 Ca dyz
38 -0.222960 1 Ca dyz 7 -0.145074 1 Ca s
Vector 38 Occ=0.000000D+00 E= 3.029766D-01
MO Center= -2.9D-01, -5.4D-16, -2.2D-15, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.040537 1 Ca dxz 42 -0.910414 1 Ca dxz
68 -0.763479 2 O pz 36 -0.652779 1 Ca dxz
30 0.471368 1 Ca pz 47 0.343960 1 Ca dxy
41 -0.153462 1 Ca dxy 67 -0.128692 2 O py
35 -0.110035 1 Ca dxy 64 -0.099482 2 O pz
Vector 39 Occ=0.000000D+00 E= 3.044947D-01
MO Center= -2.9D-01, -6.9D-16, -4.7D-16, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.038523 1 Ca dxy 41 -0.906588 1 Ca dxy
67 -0.753774 2 O py 35 -0.654543 1 Ca dxy
29 0.468060 1 Ca py 48 -0.343621 1 Ca dxz
42 0.152818 1 Ca dxz 68 0.127062 2 O pz
36 0.110332 1 Ca dxz 63 -0.099090 2 O py
Vector 40 Occ=0.000000D+00 E= 3.298308D-01
MO Center= -1.1D+00, -4.6D-16, -3.3D-16, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 5.305057 2 O s 28 -4.036032 1 Ca px
46 -2.790246 1 Ca dxx 66 -2.147545 2 O px
7 -1.828090 1 Ca s 31 0.978832 1 Ca px
6 0.951961 1 Ca s 43 -0.673565 1 Ca dyy
45 -0.675094 1 Ca dzz 8 -0.669242 1 Ca s
Vector 41 Occ=0.000000D+00 E= 5.401555D-01
MO Center= -3.3D-01, -2.3D-12, -2.0D-12, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 27.719528 1 Ca s 49 -7.842353 1 Ca dyy
51 -7.835630 1 Ca dzz 46 -7.342999 1 Ca dxx
8 -6.501435 1 Ca s 6 4.619130 1 Ca s
5 -4.551466 1 Ca s 40 -3.730377 1 Ca dxx
43 -3.737352 1 Ca dyy 45 -3.739230 1 Ca dzz
Vector 42 Occ=0.000000D+00 E= 5.408350D-01
MO Center= -4.9D-01, 1.9D-12, -3.2D-13, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.841036 1 Ca py 23 -1.215596 1 Ca py
29 -1.123294 1 Ca py 32 0.699033 1 Ca py
27 -0.309505 1 Ca pz 17 -0.298553 1 Ca py
13 0.206845 1 Ca py 24 0.204359 1 Ca pz
30 0.188846 1 Ca pz 47 -0.134422 1 Ca dxy
Vector 43 Occ=0.000000D+00 E= 5.435335D-01
MO Center= -5.0D-01, 3.9D-13, 2.3D-12, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.844292 1 Ca pz 24 -1.218497 1 Ca pz
30 -1.118766 1 Ca pz 33 0.693161 1 Ca pz
26 0.310053 1 Ca py 18 -0.295974 1 Ca pz
14 0.207159 1 Ca pz 23 -0.204848 1 Ca py
29 -0.188078 1 Ca py 32 0.116527 1 Ca py
Vector 44 Occ=0.000000D+00 E= 7.209749D-01
MO Center= -5.3D-01, 3.4D-17, 1.9D-15, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 4.051457 2 O s 7 -2.825806 1 Ca s
25 -2.174458 1 Ca px 28 -1.890677 1 Ca px
6 -1.742912 1 Ca s 66 -1.722672 2 O px
46 -1.692396 1 Ca dxx 22 1.283122 1 Ca px
40 0.611165 1 Ca dxx 5 0.533217 1 Ca s
Vector 45 Occ=0.000000D+00 E= 7.613654D-01
MO Center= -9.0D-02, 2.3D-15, 2.3D-14, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.254151 1 Ca s 5 -2.553647 1 Ca s
43 -2.492987 1 Ca dyy 45 -2.489083 1 Ca dzz
61 -2.455731 2 O s 7 2.372250 1 Ca s
40 -2.273101 1 Ca dxx 8 -1.607121 1 Ca s
65 1.123856 2 O s 57 0.870808 2 O s
Vector 46 Occ=0.000000D+00 E= 8.536574D-01
MO Center= 1.5D+00, -1.1D-14, 5.6D-16, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 6.544127 2 O s 65 -3.754624 2 O s
57 -2.328265 2 O s 6 2.216755 1 Ca s
7 1.954825 1 Ca s 75 -1.209582 2 O dxx
80 -1.127139 2 O dzz 78 -1.100897 2 O dyy
28 0.891679 1 Ca px 40 -0.840952 1 Ca dxx
Vector 47 Occ=0.000000D+00 E= 9.072382D-01
MO Center= 1.4D+00, 1.1D-14, -1.8D-15, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.675851 2 O py 67 -0.860832 2 O py
59 -0.831461 2 O py 64 -0.281917 2 O pz
55 -0.259622 2 O py 26 -0.242736 1 Ca py
35 -0.166232 1 Ca dxy 29 0.158672 1 Ca py
47 -0.158513 1 Ca dxy 23 0.148625 1 Ca py
Vector 48 Occ=0.000000D+00 E= 9.474693D-01
MO Center= 1.4D+00, 7.4D-17, -4.6D-16, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.664523 2 O pz 60 -0.843769 2 O pz
68 -0.840983 2 O pz 63 0.280011 2 O py
56 -0.260985 2 O pz 27 -0.227062 1 Ca pz
36 -0.175301 1 Ca dxz 48 -0.153270 1 Ca dxz
30 0.151062 1 Ca pz 59 -0.141941 2 O py
Vector 49 Occ=0.000000D+00 E= 1.106282D+00
MO Center= 1.4D+00, 7.3D-16, 1.9D-15, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 8.403826 1 Ca s 6 3.699602 1 Ca s
61 2.503896 2 O s 5 -2.134221 1 Ca s
46 -2.099212 1 Ca dxx 62 -2.059392 2 O px
65 -2.045077 2 O s 40 -1.969073 1 Ca dxx
49 -1.884262 1 Ca dyy 51 -1.873760 1 Ca dzz
Vector 50 Occ=0.000000D+00 E= 1.363837D+00
MO Center= 1.5D+00, 2.0D-16, 2.8D-17, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.873053 2 O dyy 80 -0.764508 2 O dzz
79 -0.568039 2 O dyz 6 -0.272238 1 Ca s
61 -0.208644 2 O s 7 -0.128849 1 Ca s
5 0.119936 1 Ca s 43 0.112801 1 Ca dyy
51 0.104865 1 Ca dzz 45 0.103110 1 Ca dzz
Vector 51 Occ=0.000000D+00 E= 1.365653D+00
MO Center= 1.5D+00, 2.2D-16, -9.9D-16, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.640577 2 O dyz 78 0.284571 2 O dyy
80 -0.284510 2 O dzz 50 -0.153938 1 Ca dyz
38 0.034436 1 Ca dyz 49 -0.026683 1 Ca dyy
51 0.026715 1 Ca dzz
Vector 52 Occ=0.000000D+00 E= 1.407663D+00
MO Center= 1.4D+00, 1.9D-17, 1.1D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.716295 2 O dxy 47 0.635872 1 Ca dxy
35 0.406066 1 Ca dxy 41 -0.403285 1 Ca dxy
67 -0.336402 2 O py 77 -0.288732 2 O dxz
26 0.243891 1 Ca py 23 -0.138021 1 Ca py
29 0.125425 1 Ca py 48 -0.106973 1 Ca dxz
Vector 53 Occ=0.000000D+00 E= 1.435087D+00
MO Center= 1.4D+00, -4.1D-16, 5.9D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.712551 2 O dxz 48 0.632475 1 Ca dxz
36 0.433027 1 Ca dxz 42 -0.430169 1 Ca dxz
68 -0.337052 2 O pz 76 0.288102 2 O dxy
27 0.236581 1 Ca pz 24 -0.133275 1 Ca pz
30 0.124831 1 Ca pz 47 0.106401 1 Ca dxy
Vector 54 Occ=0.000000D+00 E= 1.622231D+00
MO Center= 5.5D-01, -1.1D-16, 1.5D-16, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.442566 1 Ca s 65 2.361751 2 O s
7 -1.620097 1 Ca s 28 -1.223323 1 Ca px
25 -1.073415 1 Ca px 43 -1.045869 1 Ca dyy
45 -1.040611 1 Ca dzz 5 -0.934839 1 Ca s
34 -0.880592 1 Ca dxx 66 -0.882591 2 O px
Vector 55 Occ=0.000000D+00 E= 1.881023D+00
MO Center= -5.1D-01, 6.8D-16, -4.0D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -2.274198 1 Ca dyz 38 2.081969 1 Ca dyz
50 0.715709 1 Ca dyz 43 -0.105627 1 Ca dyy
45 0.099854 1 Ca dzz 39 -0.094592 1 Ca dzz
37 0.093520 1 Ca dyy 79 -0.039735 2 O dyz
51 -0.033894 1 Ca dzz 49 0.030766 1 Ca dyy
Vector 56 Occ=0.000000D+00 E= 1.881092D+00
MO Center= -5.1D-01, -2.5D-16, -2.2D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.148694 1 Ca dzz 43 -1.125534 1 Ca dyy
37 1.043097 1 Ca dyy 39 -1.038832 1 Ca dzz
49 0.364139 1 Ca dyy 51 -0.351625 1 Ca dzz
44 0.205477 1 Ca dyz 38 -0.188103 1 Ca dyz
50 -0.064676 1 Ca dyz 6 -0.031205 1 Ca s
Vector 57 Occ=0.000000D+00 E= 1.958557D+00
MO Center= -3.9D-01, 4.2D-16, -9.5D-17, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.286930 1 Ca dxy 35 -2.018995 1 Ca dxy
47 -0.803277 1 Ca dxy 42 -0.384955 1 Ca dxz
76 0.384644 2 O dxy 36 0.339853 1 Ca dxz
67 0.246304 2 O py 48 0.135214 1 Ca dxz
63 -0.133851 2 O py 29 -0.127369 1 Ca py
Vector 58 Occ=0.000000D+00 E= 1.963613D+00
MO Center= -3.8D-01, -7.0D-17, -5.3D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.281723 1 Ca dxz 36 -2.012647 1 Ca dxz
48 -0.793130 1 Ca dxz 77 0.407833 2 O dxz
41 0.384079 1 Ca dxy 35 -0.338786 1 Ca dxy
68 0.245266 2 O pz 64 -0.139705 2 O pz
47 -0.133507 1 Ca dxy 30 -0.125827 1 Ca pz
Vector 59 Occ=0.000000D+00 E= 2.376717D+00
MO Center= 8.4D-02, 3.4D-17, 6.0D-17, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.597961 1 Ca s 61 2.354282 2 O s
40 -2.146937 1 Ca dxx 65 -1.572418 2 O s
62 -1.078172 2 O px 25 -1.025443 1 Ca px
34 1.000463 1 Ca dxx 28 0.860384 1 Ca px
6 0.810729 1 Ca s 80 -0.813646 2 O dzz
Vector 60 Occ=0.000000D+00 E= 2.802740D+00
MO Center= 1.5D+00, -7.6D-17, 8.3D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 7.035386 2 O s 65 -2.328617 2 O s
78 -2.319751 2 O dyy 80 -2.322448 2 O dzz
75 -2.259973 2 O dxx 7 0.963375 1 Ca s
57 -0.794035 2 O s 66 0.477116 2 O px
53 -0.381005 2 O s 28 0.358228 1 Ca px
Vector 61 Occ=0.000000D+00 E= 3.866908D+00
MO Center= -6.3D-01, 1.2D-14, 2.4D-13, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 24.915973 1 Ca s 5 -13.487087 1 Ca s
40 -6.222315 1 Ca dxx 43 -5.888417 1 Ca dyy
45 -5.887539 1 Ca dzz 7 3.089393 1 Ca s
37 -1.686388 1 Ca dyy 39 -1.686964 1 Ca dzz
4 1.573279 1 Ca s 34 -1.518473 1 Ca dxx
Vector 62 Occ=0.000000D+00 E= 3.963004D+00
MO Center= -5.1D-01, 2.7D-14, -4.4D-15, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.457120 1 Ca py 20 -2.115922 1 Ca py
26 -1.233535 1 Ca py 13 0.626418 1 Ca py
24 -0.412397 1 Ca pz 29 0.397181 1 Ca py
21 0.355131 1 Ca pz 32 -0.216921 1 Ca py
27 0.207034 1 Ca pz 14 -0.105137 1 Ca pz
Vector 63 Occ=0.000000D+00 E= 3.964795D+00
MO Center= -5.1D-01, -3.8D-14, -2.2D-13, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.456968 1 Ca pz 21 -2.115950 1 Ca pz
27 -1.233154 1 Ca pz 14 0.626414 1 Ca pz
23 0.412372 1 Ca py 30 0.397245 1 Ca pz
20 -0.355136 1 Ca py 33 -0.216824 1 Ca pz
26 -0.206969 1 Ca py 13 0.105136 1 Ca py
Vector 64 Occ=0.000000D+00 E= 4.115438D+00
MO Center= -3.6D-01, 4.0D-16, -8.8D-15, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.910603 1 Ca s 5 -3.289122 1 Ca s
22 2.692719 1 Ca px 19 -2.152676 1 Ca px
25 -1.718212 1 Ca px 40 -1.620330 1 Ca dxx
43 -1.441323 1 Ca dyy 45 -1.441509 1 Ca dzz
65 0.850125 2 O s 46 -0.632899 1 Ca dxx
Vector 65 Occ=0.000000D+00 E= 4.861831D+00
MO Center= 1.5D+00, 1.7D-16, -7.9D-18, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.511596 2 O py 55 -1.257653 2 O py
63 -0.882775 2 O py 67 0.359227 2 O py
60 -0.254305 2 O pz 56 0.211582 2 O pz
64 0.148514 2 O pz 41 0.085332 1 Ca dxy
32 -0.060713 1 Ca py 68 -0.060435 2 O pz
Vector 66 Occ=0.000000D+00 E= 4.922832D+00
MO Center= 1.5D+00, -1.0D-16, -5.5D-16, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.508285 2 O pz 56 -1.258863 2 O pz
64 -0.877455 2 O pz 68 0.357136 2 O pz
59 0.253748 2 O py 55 -0.211786 2 O py
63 -0.147619 2 O py 42 0.084069 1 Ca dxz
33 -0.060372 1 Ca pz 67 0.060083 2 O py
Vector 67 Occ=0.000000D+00 E= 5.025675D+00
MO Center= 1.5D+00, 2.8D-17, -6.4D-17, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.827343 1 Ca s 58 1.619218 2 O px
54 -1.282560 2 O px 62 -1.166648 2 O px
61 0.980796 2 O s 66 0.616161 2 O px
46 -0.537799 1 Ca dxx 65 -0.514811 2 O s
49 -0.390021 1 Ca dyy 51 -0.389533 1 Ca dzz
Vector 68 Occ=0.000000D+00 E= 6.503595D+00
MO Center= 1.5D+00, 9.2D-17, 2.6D-16, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.982055 2 O dyy 74 -0.849480 2 O dzz
73 -0.635206 2 O dyz 78 -0.460328 2 O dyy
80 0.383747 2 O dzz 79 0.292739 2 O dyz
6 0.189781 1 Ca s 69 -0.114220 2 O dxx
5 -0.097311 1 Ca s 40 -0.088126 1 Ca dxx
Vector 69 Occ=0.000000D+00 E= 6.508409D+00
MO Center= 1.5D+00, -8.8D-17, -3.7D-18, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.841677 2 O dyz 79 -0.848698 2 O dyz
72 0.319388 2 O dyy 74 -0.319324 2 O dzz
78 -0.147187 2 O dyy 80 0.147150 2 O dzz
50 0.053383 1 Ca dyz
Vector 70 Occ=0.000000D+00 E= 6.552666D+00
MO Center= 1.5D+00, -3.7D-17, 3.3D-17, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.931264 2 O dxy 76 -0.940479 2 O dxy
71 -0.324909 2 O dxz 77 0.158223 2 O dxz
47 -0.140467 1 Ca dxy 26 -0.098336 1 Ca py
23 0.096414 1 Ca py 41 -0.086288 1 Ca dxy
67 0.072365 2 O py 35 0.055487 1 Ca dxy
Vector 71 Occ=0.000000D+00 E= 6.609988D+00
MO Center= 1.5D+00, -5.6D-18, -6.1D-17, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.931287 2 O dxz 77 -0.937294 2 O dxz
70 0.324913 2 O dxy 76 -0.157687 2 O dxy
48 -0.139001 1 Ca dxz 27 -0.097169 1 Ca pz
24 0.094698 1 Ca pz 42 -0.086023 1 Ca dxz
68 0.071838 2 O pz 36 0.055154 1 Ca dxz
Vector 72 Occ=0.000000D+00 E= 6.826885D+00
MO Center= 1.5D+00, 3.0D-17, -5.5D-17, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.645314 1 Ca s 69 -1.140378 2 O dxx
5 -0.853530 1 Ca s 40 -0.777455 1 Ca dxx
74 0.677798 2 O dzz 61 0.670998 2 O s
75 0.584211 2 O dxx 80 -0.534612 2 O dzz
25 -0.496437 1 Ca px 72 0.485584 2 O dyy
Vector 73 Occ=0.000000D+00 E= 1.665671D+01
MO Center= -4.0D-01, -7.5D-17, -5.2D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 35.904325 1 Ca s 5 -9.812427 1 Ca s
40 -7.751966 1 Ca dxx 43 -7.624962 1 Ca dyy
45 -7.624903 1 Ca dzz 37 -6.888418 1 Ca dyy
39 -6.888478 1 Ca dzz 34 -6.833799 1 Ca dxx
3 -4.425738 1 Ca s 4 4.138463 1 Ca s
Vector 74 Occ=0.000000D+00 E= 1.713038D+01
MO Center= 1.4D+00, 1.1D-18, 4.6D-17, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.204656 1 Ca s 57 7.807747 2 O s
61 4.798792 2 O s 69 -3.216893 2 O dxx
72 -3.203690 2 O dyy 74 -3.206386 2 O dzz
5 -2.574507 1 Ca s 78 -2.420733 2 O dyy
80 -2.419308 2 O dzz 75 -2.377468 2 O dxx
Vector 75 Occ=0.000000D+00 E= 3.219417D+01
MO Center= -5.1D-01, -1.8D-16, 1.9D-15, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 94.586251 1 Ca s 34 -27.668126 1 Ca dxx
37 -27.737897 1 Ca dyy 39 -27.737937 1 Ca dzz
40 -19.253697 1 Ca dxx 43 -19.080965 1 Ca dyy
45 -19.080912 1 Ca dzz 4 -5.384927 1 Ca s
3 -3.870391 1 Ca s 7 3.405960 1 Ca s
Vector 76 Occ=0.000000D+00 E= 6.503740D+01
MO Center= 1.5D+00, 6.7D-19, 1.9D-17, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 5.272412 2 O s 61 4.459970 2 O s
53 -4.183701 2 O s 52 2.682682 2 O s
6 2.244900 1 Ca s 69 -2.180229 2 O dxx
72 -2.174875 2 O dyy 74 -2.174883 2 O dzz
78 -2.056074 2 O dyy 80 -2.055983 2 O dzz
Vector 77 Occ=0.000000D+00 E= 1.087604D+02
MO Center= -5.1D-01, 5.0D-18, 1.4D-17, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.103523 1 Ca py 13 -0.759731 1 Ca py
20 0.613440 1 Ca py 23 -0.442335 1 Ca py
26 0.193159 1 Ca py 11 -0.185530 1 Ca pz
14 0.127730 1 Ca pz 21 -0.103135 1 Ca pz
24 0.074368 1 Ca pz 29 -0.062667 1 Ca py
Vector 78 Occ=0.000000D+00 E= 1.087607D+02
MO Center= -5.1D-01, 2.9D-18, 3.5D-17, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.103523 1 Ca pz 14 -0.759735 1 Ca pz
21 0.613447 1 Ca pz 24 -0.442337 1 Ca pz
27 0.193157 1 Ca pz 10 0.185530 1 Ca py
13 -0.127731 1 Ca py 20 0.103136 1 Ca py
23 -0.074368 1 Ca py 30 -0.062667 1 Ca pz
Vector 79 Occ=0.000000D+00 E= 1.088820D+02
MO Center= -5.1D-01, -4.2D-20, 1.5D-17, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.119439 1 Ca px 12 -0.773858 1 Ca px
19 0.639926 1 Ca px 6 -0.515887 1 Ca s
22 -0.494392 1 Ca px 25 0.267721 1 Ca px
65 -0.160031 2 O s 40 0.123681 1 Ca dxx
37 0.117491 1 Ca dyy 39 0.117490 1 Ca dzz
Vector 80 Occ=0.000000D+00 E= 3.397428D+02
MO Center= -5.1D-01, 2.3D-19, 1.5D-16, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 22.746309 1 Ca s 34 -7.231286 1 Ca dxx
37 -7.244254 1 Ca dyy 39 -7.244254 1 Ca dzz
40 -4.567888 1 Ca dxx 43 -4.535261 1 Ca dyy
45 -4.535260 1 Ca dzz 4 -2.737803 1 Ca s
5 2.485852 1 Ca s 2 -2.028905 1 Ca s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.469611D+02
MO Center= -5.1D-01, 1.5D-20, 1.5D-17, r^2= 2.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.684975 1 Ca s 1 0.384341 1 Ca s
3 0.033411 1 Ca s 6 0.026608 1 Ca s
Vector 2 Occ=1.000000D+00 E=-1.977855D+01
MO Center= 1.5D+00, -6.0D-18, 3.0D-17, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.554081 2 O s 53 0.464149 2 O s
Vector 3 Occ=1.000000D+00 E=-1.606971D+01
MO Center= -5.1D-01, -2.1D-16, -4.1D-16, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.569872 1 Ca s 3 0.526425 1 Ca s
2 -0.341119 1 Ca s 1 -0.121094 1 Ca s
6 -0.098906 1 Ca s 5 0.090317 1 Ca s
Vector 4 Occ=1.000000D+00 E=-1.318406D+01
MO Center= -5.1D-01, 3.2D-16, -4.7D-17, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.904752 1 Ca py 14 -0.152183 1 Ca pz
10 0.094984 1 Ca py 20 0.076189 1 Ca py
Vector 5 Occ=1.000000D+00 E=-1.318365D+01
MO Center= -5.1D-01, 5.1D-17, 3.7D-16, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.904773 1 Ca pz 13 0.152186 1 Ca py
11 0.094990 1 Ca pz 21 0.076134 1 Ca pz
Vector 6 Occ=1.000000D+00 E=-1.318299D+01
MO Center= -5.1D-01, -1.3D-16, 7.3D-17, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.917543 1 Ca px 9 0.096337 1 Ca px
19 0.077179 1 Ca px
Vector 7 Occ=1.000000D+00 E=-2.174782D+00
MO Center= -5.2D-01, -9.5D-17, -3.2D-16, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.597642 1 Ca s 6 0.590819 1 Ca s
4 -0.468193 1 Ca s 3 -0.266819 1 Ca s
2 0.127312 1 Ca s 1 0.042429 1 Ca s
43 0.028094 1 Ca dyy 45 0.027160 1 Ca dzz
Vector 8 Occ=1.000000D+00 E=-1.416467D+00
MO Center= -4.3D-01, 1.6D-16, 6.1D-18, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.573739 1 Ca px 12 -0.323277 1 Ca px
25 0.277892 1 Ca px 19 0.273930 1 Ca px
57 0.096975 2 O s 61 0.052604 2 O s
53 -0.032807 2 O s 9 -0.031062 1 Ca px
58 -0.031159 2 O px
Vector 9 Occ=1.000000D+00 E=-1.412729D+00
MO Center= -5.1D-01, -5.3D-17, -2.8D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.589507 1 Ca py 13 -0.328783 1 Ca py
26 0.279752 1 Ca py 20 0.277290 1 Ca py
24 -0.099152 1 Ca pz 14 0.055300 1 Ca pz
27 -0.047054 1 Ca pz 21 -0.046639 1 Ca pz
10 -0.031592 1 Ca py
Vector 10 Occ=1.000000D+00 E=-1.411370D+00
MO Center= -5.2D-01, -1.0D-16, 1.9D-15, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.589703 1 Ca pz 14 -0.328944 1 Ca pz
21 0.277653 1 Ca pz 27 0.279038 1 Ca pz
23 0.099187 1 Ca py 13 -0.055327 1 Ca py
20 0.046700 1 Ca py 26 0.046932 1 Ca py
11 -0.031607 1 Ca pz
Vector 11 Occ=1.000000D+00 E=-1.093623D+00
MO Center= 1.3D+00, -6.8D-16, -4.4D-16, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.558630 2 O s 61 0.470835 2 O s
53 -0.190796 2 O s 22 -0.157350 1 Ca px
52 -0.123234 2 O s 12 0.084702 1 Ca px
6 -0.080840 1 Ca s 19 -0.076368 1 Ca px
7 0.068336 1 Ca s 25 -0.067994 1 Ca px
Vector 12 Occ=1.000000D+00 E=-5.272130D-01
MO Center= 1.3D+00, 7.9D-16, -9.2D-17, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.431344 2 O px 58 0.407340 2 O px
7 -0.317776 1 Ca s 54 0.280450 2 O px
65 0.228275 2 O s 6 0.169525 1 Ca s
40 -0.122713 1 Ca dxx 57 0.114431 2 O s
28 -0.109203 1 Ca px 22 0.107284 1 Ca px
Vector 13 Occ=1.000000D+00 E=-5.148599D-01
MO Center= 1.3D+00, 9.1D-17, 4.1D-16, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.410874 2 O pz 60 0.395899 2 O pz
56 0.274289 2 O pz 48 0.190629 1 Ca dxz
42 0.128695 1 Ca dxz 36 0.112219 1 Ca dxz
63 0.069133 2 O py 59 0.066621 2 O py
30 0.065957 1 Ca pz 24 -0.063129 1 Ca pz
Vector 14 Occ=0.000000D+00 E=-2.602192D-01
MO Center= 1.0D+00, 1.5D-13, -2.5D-14, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.452560 1 Ca dxy 63 0.294318 2 O py
59 0.285310 2 O py 41 0.243802 1 Ca dxy
35 0.241973 1 Ca dxy 55 0.193896 2 O py
29 0.176971 1 Ca py 67 0.172179 2 O py
48 -0.076165 1 Ca dxz 23 -0.074689 1 Ca py
Vector 15 Occ=0.000000D+00 E=-2.589676D-01
MO Center= -1.1D+00, -1.2D-13, 2.2D-14, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.563450 1 Ca s 8 0.382850 1 Ca s
28 -0.307226 1 Ca px 6 -0.249127 1 Ca s
5 -0.206815 1 Ca s 49 0.156497 1 Ca dyy
4 0.124664 1 Ca s 46 -0.093930 1 Ca dxx
22 0.081102 1 Ca px 40 -0.078818 1 Ca dxx
Vector 16 Occ=0.000000D+00 E=-1.857173D-01
MO Center= -1.0D+00, -5.1D-14, -9.6D-15, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.795664 1 Ca py 47 -0.534077 1 Ca dxy
35 -0.259791 1 Ca dxy 41 -0.246111 1 Ca dxy
32 0.201394 1 Ca py 23 -0.158320 1 Ca py
30 -0.134365 1 Ca pz 67 -0.099912 2 O py
48 0.090229 1 Ca dxz 13 0.068952 1 Ca py
Vector 17 Occ=0.000000D+00 E=-1.835907D-01
MO Center= -1.1D+00, 1.8D-14, -2.2D-14, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.738593 1 Ca pz 48 -0.591465 1 Ca dxz
36 -0.285545 1 Ca dxz 42 -0.266154 1 Ca dxz
33 0.245537 1 Ca pz 24 -0.152442 1 Ca pz
29 0.124787 1 Ca py 68 -0.112979 2 O pz
47 -0.099885 1 Ca dxy 64 0.071587 2 O pz
Vector 18 Occ=0.000000D+00 E=-1.787583D-01
MO Center= -8.2D-01, -6.7D-15, -1.3D-14, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.595447 1 Ca px 49 0.512928 1 Ca dyy
65 -0.370518 2 O s 51 -0.314642 1 Ca dzz
7 0.299737 1 Ca s 50 -0.287801 1 Ca dyz
37 0.259943 1 Ca dyy 43 0.235077 1 Ca dyy
46 -0.199496 1 Ca dxx 45 -0.163369 1 Ca dzz
Vector 19 Occ=0.000000D+00 E=-1.736106D-01
MO Center= -5.1D-01, -1.9D-14, 2.1D-14, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.043047 1 Ca dyz 38 0.545721 1 Ca dyz
44 0.528964 1 Ca dyz 49 0.181009 1 Ca dyy
51 -0.180664 1 Ca dzz 37 0.094710 1 Ca dyy
39 -0.094492 1 Ca dzz 43 0.091755 1 Ca dyy
45 -0.091609 1 Ca dzz
Vector 20 Occ=0.000000D+00 E=-1.687720D-01
MO Center= -8.6D-01, 1.7D-15, 2.3D-14, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.684900 1 Ca px 7 0.567379 1 Ca s
65 -0.543590 2 O s 51 0.419424 1 Ca dzz
46 -0.337877 1 Ca dxx 39 0.245805 1 Ca dzz
61 0.241764 2 O s 45 0.220233 1 Ca dzz
49 -0.221118 1 Ca dyy 50 0.220984 1 Ca dyz
Vector 21 Occ=0.000000D+00 E=-1.164997D-01
MO Center= -2.1D-01, -3.8D-15, -2.7D-14, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.917758 1 Ca dxz 36 0.521367 1 Ca dxz
42 0.506998 1 Ca dxz 33 0.447064 1 Ca pz
30 0.308633 1 Ca pz 64 -0.227289 2 O pz
68 -0.174426 2 O pz 47 0.154440 1 Ca dxy
60 -0.149576 2 O pz 56 -0.107641 2 O pz
Vector 22 Occ=0.000000D+00 E=-9.410541D-02
MO Center= 1.8D-02, -8.7D-13, 1.5D-13, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.896844 1 Ca dxy 32 0.469576 1 Ca py
35 0.471910 1 Ca dxy 41 0.442244 1 Ca dxy
63 -0.320590 2 O py 67 -0.306738 2 O py
29 0.220842 1 Ca py 59 -0.217134 2 O py
55 -0.152122 2 O py 48 -0.150915 1 Ca dxz
Vector 23 Occ=0.000000D+00 E=-9.046738D-02
MO Center= -6.2D-01, 8.1D-13, -1.4D-13, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.153381 1 Ca s 15 -0.827672 1 Ca s
8 -0.710710 1 Ca s 28 -0.426034 1 Ca px
65 0.294111 2 O s 46 -0.213770 1 Ca dxx
5 -0.169141 1 Ca s 40 -0.124460 1 Ca dxx
34 -0.087491 1 Ca dxx 16 0.084094 1 Ca px
Vector 24 Occ=0.000000D+00 E=-8.220488D-02
MO Center= -1.0D+00, 2.3D-14, -2.5D-15, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.783285 1 Ca px 46 0.408365 1 Ca dxx
61 -0.329146 2 O s 8 0.306172 1 Ca s
16 0.273416 1 Ca px 15 -0.223955 1 Ca s
65 -0.186951 2 O s 7 0.163098 1 Ca s
34 0.163618 1 Ca dxx 40 0.152048 1 Ca dxx
Vector 25 Occ=0.000000D+00 E=-6.241035D-02
MO Center= -4.2D-01, 6.2D-15, 4.4D-14, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.848175 1 Ca pz 30 -0.711098 1 Ca pz
33 0.212121 1 Ca pz 48 -0.183121 1 Ca dxz
17 0.132901 1 Ca py 42 -0.129767 1 Ca dxz
36 -0.128844 1 Ca dxz 68 0.113610 2 O pz
29 -0.111825 1 Ca py 24 0.091958 1 Ca pz
Vector 26 Occ=0.000000D+00 E=-6.137713D-02
MO Center= -3.2D-01, 1.1D-13, -1.7D-14, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.858843 1 Ca py 29 -0.714827 1 Ca py
47 -0.298333 1 Ca dxy 67 0.183180 2 O py
35 -0.167327 1 Ca dxy 32 0.156884 1 Ca py
41 -0.157144 1 Ca dxy 18 -0.135290 1 Ca pz
63 0.114913 2 O py 30 0.112168 1 Ca pz
Vector 27 Occ=0.000000D+00 E=-3.980692D-02
MO Center= 3.6D-01, 4.8D-15, 4.4D-16, r^2= 6.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.541575 1 Ca px 31 -1.373796 1 Ca px
7 -0.463468 1 Ca s 61 0.284707 2 O s
46 -0.273135 1 Ca dxx 65 0.248454 2 O s
15 0.217216 1 Ca s 51 0.144146 1 Ca dzz
49 0.142590 1 Ca dyy 62 -0.120608 2 O px
Vector 28 Occ=0.000000D+00 E=-2.864060D-02
MO Center= -1.2D+00, -2.9D-13, 2.0D-14, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.469620 1 Ca s 7 -2.869532 1 Ca s
15 -1.578114 1 Ca s 28 0.846360 1 Ca px
65 -0.644427 2 O s 31 -0.606560 1 Ca px
46 0.427654 1 Ca dxx 5 0.385004 1 Ca s
16 0.294877 1 Ca px 40 0.266531 1 Ca dxx
Vector 29 Occ=0.000000D+00 E=-1.964582D-02
MO Center= -4.2D-01, 3.8D-15, 2.7D-14, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.094080 1 Ca pz 18 -1.496053 1 Ca pz
30 -1.175911 1 Ca pz 32 0.324122 1 Ca py
17 -0.231833 1 Ca py 29 -0.181934 1 Ca py
24 0.117050 1 Ca pz 68 0.109992 2 O pz
48 -0.102142 1 Ca dxz 42 -0.094496 1 Ca dxz
Vector 30 Occ=0.000000D+00 E=-1.924333D-02
MO Center= -3.8D-01, 2.4D-13, -3.7D-14, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.095296 1 Ca py 17 -1.488867 1 Ca py
29 -1.175206 1 Ca py 33 -0.324416 1 Ca pz
18 0.230255 1 Ca pz 30 0.182025 1 Ca pz
67 0.153959 2 O py 47 -0.144615 1 Ca dxy
23 0.111157 1 Ca py 35 -0.089552 1 Ca dxy
Vector 31 Occ=0.000000D+00 E= 3.704087D-02
MO Center= 2.5D-01, 2.5D-15, -1.2D-14, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.390477 1 Ca s 28 2.847218 1 Ca px
31 -1.912256 1 Ca px 65 -1.709110 2 O s
8 -1.502171 1 Ca s 66 1.032767 2 O px
61 -0.923552 2 O s 16 0.884796 1 Ca px
46 0.796216 1 Ca dxx 15 0.373017 1 Ca s
Vector 32 Occ=0.000000D+00 E= 7.321372D-02
MO Center= 1.4D+00, -1.0D-14, 1.8D-15, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.537884 2 O py 63 -0.666836 2 O py
29 -0.414100 1 Ca py 32 -0.338273 1 Ca py
68 -0.257940 2 O pz 41 -0.210315 1 Ca dxy
35 -0.173574 1 Ca dxy 59 -0.155841 2 O py
55 -0.150971 2 O py 47 -0.145387 1 Ca dxy
Vector 33 Occ=0.000000D+00 E= 8.278852D-02
MO Center= 7.6D-01, -8.2D-15, -1.0D-13, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 5.703277 2 O s 7 -3.622717 1 Ca s
28 -2.511802 1 Ca px 61 -2.518559 2 O s
66 -1.220455 2 O px 6 -0.366620 1 Ca s
49 0.358292 1 Ca dyy 51 0.343807 1 Ca dzz
8 -0.336848 1 Ca s 57 0.294193 2 O s
Vector 34 Occ=0.000000D+00 E= 8.491589D-02
MO Center= 1.5D+00, 1.6D-14, 9.8D-14, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.572971 2 O pz 64 -0.564998 2 O pz
30 -0.461441 1 Ca pz 33 -0.304870 1 Ca pz
67 0.263868 2 O py 42 -0.217722 1 Ca dxz
48 -0.203375 1 Ca dxz 36 -0.196247 1 Ca dxz
18 0.121003 1 Ca pz 56 -0.113668 2 O pz
Vector 35 Occ=0.000000D+00 E= 1.352246D-01
MO Center= 1.7D+00, 1.0D-15, 1.2D-15, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 4.089771 2 O s 66 -3.287204 2 O px
7 -2.489600 1 Ca s 28 -2.429962 1 Ca px
61 -1.522397 2 O s 31 0.941762 1 Ca px
62 0.646215 2 O px 51 -0.541887 1 Ca dzz
49 -0.489729 1 Ca dyy 46 -0.390911 1 Ca dxx
Vector 36 Occ=0.000000D+00 E= 2.270562D-01
MO Center= -5.0D-01, -2.4D-16, -4.3D-15, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.842392 1 Ca dyy 51 -0.575123 1 Ca dzz
50 -0.497165 1 Ca dyz 45 0.492001 1 Ca dzz
43 -0.436174 1 Ca dyy 7 -0.338163 1 Ca s
39 0.338845 1 Ca dzz 37 -0.333792 1 Ca dyy
44 0.325533 1 Ca dyz 38 0.235875 1 Ca dyz
Vector 37 Occ=0.000000D+00 E= 2.285629D-01
MO Center= -5.1D-01, 2.5D-15, 5.0D-16, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.423728 1 Ca dyz 44 -0.927875 1 Ca dyz
38 -0.672678 1 Ca dyz 49 0.250165 1 Ca dyy
51 -0.249104 1 Ca dzz 43 -0.162548 1 Ca dyy
45 0.162842 1 Ca dzz 37 -0.117941 1 Ca dyy
39 0.117990 1 Ca dzz
Vector 38 Occ=0.000000D+00 E= 2.929201D-01
MO Center= -3.1D-01, 1.2D-15, -4.6D-16, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.027471 1 Ca dxy 41 -0.925641 1 Ca dxy
67 -0.766318 2 O py 35 -0.656735 1 Ca dxy
29 0.440830 1 Ca py 48 -0.340917 1 Ca dxz
42 0.155648 1 Ca dxz 68 0.128859 2 O pz
36 0.110433 1 Ca dxz 63 -0.091080 2 O py
Vector 39 Occ=0.000000D+00 E= 3.065721D-01
MO Center= -2.9D-01, 5.0D-17, 1.3D-15, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.045819 1 Ca dxz 42 -0.903536 1 Ca dxz
68 -0.767728 2 O pz 36 -0.651538 1 Ca dxz
30 0.465945 1 Ca pz 47 0.344009 1 Ca dxy
41 -0.151929 1 Ca dxy 67 -0.129092 2 O py
35 -0.109554 1 Ca dxy 64 -0.095660 2 O pz
Vector 40 Occ=0.000000D+00 E= 3.333400D-01
MO Center= -1.1D+00, 9.8D-16, -2.9D-15, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 5.159216 2 O s 28 -3.940464 1 Ca px
46 -2.874136 1 Ca dxx 66 -2.093641 2 O px
7 -1.332490 1 Ca s 6 1.070901 1 Ca s
31 0.954619 1 Ca px 8 -0.786543 1 Ca s
45 -0.744627 1 Ca dzz 43 -0.740527 1 Ca dyy
Vector 41 Occ=0.000000D+00 E= 5.373347D-01
MO Center= -3.1D-01, 7.0D-14, -4.3D-13, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 27.757267 1 Ca s 49 -7.837964 1 Ca dyy
51 -7.859990 1 Ca dzz 46 -7.284438 1 Ca dxx
8 -6.470628 1 Ca s 5 -4.518777 1 Ca s
6 4.525653 1 Ca s 40 -3.708502 1 Ca dxx
43 -3.708360 1 Ca dyy 45 -3.701336 1 Ca dzz
Vector 42 Occ=0.000000D+00 E= 5.415379D-01
MO Center= -5.0D-01, -1.3D-13, 2.2D-14, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.847384 1 Ca py 23 -1.221566 1 Ca py
29 -1.119773 1 Ca py 32 0.686024 1 Ca py
27 -0.311426 1 Ca pz 17 -0.293331 1 Ca py
13 0.207966 1 Ca py 24 0.205927 1 Ca pz
30 0.188764 1 Ca pz 33 -0.115649 1 Ca pz
Vector 43 Occ=0.000000D+00 E= 5.449519D-01
MO Center= -5.0D-01, 6.3D-14, 3.8D-13, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.845689 1 Ca pz 24 -1.218262 1 Ca pz
30 -1.122629 1 Ca pz 33 0.692220 1 Ca pz
26 0.311141 1 Ca py 18 -0.295795 1 Ca pz
14 0.207156 1 Ca pz 23 -0.205371 1 Ca py
29 -0.189252 1 Ca py 48 -0.121348 1 Ca dxz
Vector 44 Occ=0.000000D+00 E= 7.242512D-01
MO Center= -6.0D-01, -7.0D-16, 1.3D-15, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 3.917796 2 O s 7 -2.601630 1 Ca s
25 -2.180986 1 Ca px 6 -1.902508 1 Ca s
28 -1.862484 1 Ca px 46 -1.775899 1 Ca dxx
66 -1.677483 2 O px 22 1.281585 1 Ca px
40 0.637868 1 Ca dxx 5 0.562872 1 Ca s
Vector 45 Occ=0.000000D+00 E= 7.609418D-01
MO Center= -1.7D-02, -6.8D-16, 1.9D-14, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.140981 1 Ca s 61 -2.735020 2 O s
5 -2.542347 1 Ca s 7 2.504183 1 Ca s
43 -2.481987 1 Ca dyy 45 -2.482954 1 Ca dzz
40 -2.252069 1 Ca dxx 8 -1.654754 1 Ca s
65 1.355647 2 O s 57 0.989407 2 O s
Vector 46 Occ=0.000000D+00 E= 8.527122D-01
MO Center= 1.5D+00, -1.7D-16, -9.9D-16, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 6.529934 2 O s 65 -3.732630 2 O s
6 2.625724 1 Ca s 57 -2.325333 2 O s
7 2.207211 1 Ca s 75 -1.220979 2 O dxx
78 -1.121734 2 O dyy 80 -1.126723 2 O dzz
40 -0.988527 1 Ca dxx 5 -0.976313 1 Ca s
Vector 47 Occ=0.000000D+00 E= 9.569817D-01
MO Center= 1.4D+00, 3.4D-16, -2.3D-17, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.642747 2 O py 59 -0.902946 2 O py
67 -0.838466 2 O py 64 -0.262404 2 O pz
55 -0.259194 2 O py 26 -0.203382 1 Ca py
35 -0.167611 1 Ca dxy 29 0.146737 1 Ca py
60 0.144698 2 O pz 47 -0.133413 1 Ca dxy
Vector 48 Occ=0.000000D+00 E= 9.586261D-01
MO Center= 1.4D+00, 3.4D-16, -8.5D-16, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.663037 2 O pz 60 -0.860545 2 O pz
68 -0.839575 2 O pz 63 0.265994 2 O py
56 -0.260181 2 O pz 27 -0.213279 1 Ca pz
36 -0.172404 1 Ca dxz 48 -0.153408 1 Ca dxz
30 0.142591 1 Ca pz 59 -0.137180 2 O py
Vector 49 Occ=0.000000D+00 E= 1.114371D+00
MO Center= 1.4D+00, 3.7D-16, 7.8D-16, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 8.309104 1 Ca s 6 3.688142 1 Ca s
61 2.472279 2 O s 5 -2.125307 1 Ca s
46 -2.083685 1 Ca dxx 62 -2.069621 2 O px
65 -1.983393 2 O s 40 -1.961148 1 Ca dxx
49 -1.854769 1 Ca dyy 51 -1.861940 1 Ca dzz
Vector 50 Occ=0.000000D+00 E= 1.406860D+00
MO Center= 1.5D+00, -3.1D-16, 2.4D-16, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.644248 2 O dyz 78 0.284940 2 O dyy
80 -0.284972 2 O dzz 50 -0.147767 1 Ca dyz
38 0.034581 1 Ca dyz 49 -0.025614 1 Ca dyy
51 0.025603 1 Ca dzz
Vector 51 Occ=0.000000D+00 E= 1.418079D+00
MO Center= 1.5D+00, -9.0D-17, 5.4D-16, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -0.846220 2 O dzz 78 0.799947 2 O dyy
79 -0.570585 2 O dyz 6 0.129685 1 Ca s
49 -0.091698 1 Ca dyy 7 0.076157 1 Ca s
5 -0.059470 1 Ca s 51 0.055918 1 Ca dzz
45 -0.053860 1 Ca dzz 50 0.051166 1 Ca dyz
Vector 52 Occ=0.000000D+00 E= 1.441928D+00
MO Center= 1.3D+00, -1.7D-16, -5.3D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.714481 2 O dxy 47 0.627007 1 Ca dxy
35 0.442308 1 Ca dxy 41 -0.439387 1 Ca dxy
67 -0.326693 2 O py 77 -0.286750 2 O dxz
26 0.233919 1 Ca py 23 -0.131312 1 Ca py
29 0.120372 1 Ca py 48 -0.104858 1 Ca dxz
Vector 53 Occ=0.000000D+00 E= 1.445948D+00
MO Center= 1.3D+00, 8.0D-17, 4.2D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.713816 2 O dxz 48 0.639658 1 Ca dxz
36 0.443308 1 Ca dxz 42 -0.441716 1 Ca dxz
68 -0.334981 2 O pz 76 0.286638 2 O dxy
27 0.235155 1 Ca pz 24 -0.132185 1 Ca pz
30 0.126389 1 Ca pz 47 0.106994 1 Ca dxy
Vector 54 Occ=0.000000D+00 E= 1.636767D+00
MO Center= 5.4D-01, -1.2D-16, -1.1D-16, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.395871 1 Ca s 65 2.342306 2 O s
7 -1.616572 1 Ca s 28 -1.224615 1 Ca px
25 -1.048166 1 Ca px 43 -1.040249 1 Ca dyy
45 -1.025804 1 Ca dzz 5 -0.921827 1 Ca s
34 -0.889535 1 Ca dxx 66 -0.875901 2 O px
Vector 55 Occ=0.000000D+00 E= 1.880597D+00
MO Center= -5.1D-01, -7.4D-16, -2.6D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -2.140426 1 Ca dyz 38 1.959937 1 Ca dyz
50 0.672344 1 Ca dyz 45 -0.402742 1 Ca dzz
43 0.391547 1 Ca dyy 37 -0.363512 1 Ca dyy
39 0.363886 1 Ca dzz 51 0.132920 1 Ca dzz
49 -0.116282 1 Ca dyy 79 -0.038717 2 O dyz
Vector 56 Occ=0.000000D+00 E= 1.880636D+00
MO Center= -5.1D-01, 8.4D-16, -1.7D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.076932 1 Ca dzz 43 -1.063393 1 Ca dyy
37 0.979721 1 Ca dyy 39 -0.980174 1 Ca dzz
44 -0.794497 1 Ca dyz 38 0.727435 1 Ca dyz
51 -0.346125 1 Ca dzz 49 0.325903 1 Ca dyy
50 0.249757 1 Ca dyz 7 0.037275 1 Ca s
Vector 57 Occ=0.000000D+00 E= 1.959463D+00
MO Center= -3.7D-01, 2.7D-17, -7.4D-18, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.277714 1 Ca dxy 35 -2.012438 1 Ca dxy
47 -0.786140 1 Ca dxy 76 0.415963 2 O dxy
42 -0.384850 1 Ca dxz 36 0.340024 1 Ca dxz
67 0.245488 2 O py 63 -0.141094 2 O py
48 0.132833 1 Ca dxz 29 -0.120765 1 Ca py
Vector 58 Occ=0.000000D+00 E= 1.965078D+00
MO Center= -3.7D-01, -5.2D-17, -3.9D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.280275 1 Ca dxz 36 -2.009732 1 Ca dxz
48 -0.792505 1 Ca dxz 77 0.416805 2 O dxz
41 0.385280 1 Ca dxy 35 -0.339573 1 Ca dxy
68 0.245345 2 O pz 64 -0.140697 2 O pz
47 -0.133900 1 Ca dxy 30 -0.125894 1 Ca pz
Vector 59 Occ=0.000000D+00 E= 2.381075D+00
MO Center= 1.0D-01, 1.0D-16, -1.1D-16, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.598353 1 Ca s 61 2.363600 2 O s
40 -2.149244 1 Ca dxx 65 -1.563156 2 O s
62 -1.082551 2 O px 25 -1.030041 1 Ca px
34 0.988917 1 Ca dxx 28 0.853575 1 Ca px
6 0.842284 1 Ca s 78 -0.825208 2 O dyy
Vector 60 Occ=0.000000D+00 E= 2.848338D+00
MO Center= 1.5D+00, -1.1D-16, 8.9D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 6.934665 2 O s 65 -2.310975 2 O s
78 -2.302441 2 O dyy 80 -2.299112 2 O dzz
75 -2.248800 2 O dxx 7 0.928723 1 Ca s
57 -0.739153 2 O s 66 0.470917 2 O px
53 -0.384633 2 O s 28 0.359227 1 Ca px
Vector 61 Occ=0.000000D+00 E= 3.867024D+00
MO Center= -6.3D-01, -5.7D-15, 3.0D-13, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 24.914799 1 Ca s 5 -13.483640 1 Ca s
40 -6.222402 1 Ca dxx 43 -5.887345 1 Ca dyy
45 -5.888281 1 Ca dzz 7 3.098025 1 Ca s
37 -1.688324 1 Ca dyy 39 -1.687732 1 Ca dzz
4 1.572578 1 Ca s 34 -1.519505 1 Ca dxx
Vector 62 Occ=0.000000D+00 E= 3.962339D+00
MO Center= -5.1D-01, 5.1D-14, -8.4D-15, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.457409 1 Ca py 20 -2.116492 1 Ca py
26 -1.233521 1 Ca py 13 0.626653 1 Ca py
24 -0.409215 1 Ca pz 29 0.398141 1 Ca py
21 0.352445 1 Ca pz 32 -0.217026 1 Ca py
27 0.205410 1 Ca pz 14 -0.104352 1 Ca pz
Vector 63 Occ=0.000000D+00 E= 3.964753D+00
MO Center= -5.1D-01, -4.6D-14, -2.7D-13, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.457802 1 Ca pz 21 -2.116386 1 Ca pz
27 -1.233847 1 Ca pz 14 0.626504 1 Ca pz
23 0.409281 1 Ca py 30 0.397465 1 Ca pz
20 -0.352427 1 Ca py 33 -0.216911 1 Ca pz
26 -0.205464 1 Ca py 13 0.104327 1 Ca py
Vector 64 Occ=0.000000D+00 E= 4.116128D+00
MO Center= -3.5D-01, 4.5D-17, -1.0D-14, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.956887 1 Ca s 5 -3.309680 1 Ca s
22 2.691338 1 Ca px 19 -2.151903 1 Ca px
25 -1.715019 1 Ca px 40 -1.629426 1 Ca dxx
43 -1.452536 1 Ca dyy 45 -1.452894 1 Ca dzz
65 0.847491 2 O s 46 -0.633693 1 Ca dxx
Vector 65 Occ=0.000000D+00 E= 4.943711D+00
MO Center= 1.5D+00, -6.7D-17, -6.3D-16, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.501999 2 O pz 56 -1.259685 2 O pz
64 -0.869234 2 O pz 68 0.353630 2 O pz
59 0.260082 2 O py 55 -0.218206 2 O py
63 -0.150475 2 O py 42 0.082576 1 Ca dxz
67 0.061224 2 O py 33 -0.060015 1 Ca pz
Vector 66 Occ=0.000000D+00 E= 4.950238D+00
MO Center= 1.5D+00, 1.1D-16, 3.7D-17, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.486958 2 O py 55 -1.265472 2 O py
63 -0.852222 2 O py 67 0.347892 2 O py
60 -0.257612 2 O pz 56 0.219157 2 O pz
64 0.147685 2 O pz 41 0.079789 1 Ca dxy
68 -0.060281 2 O pz 32 -0.059242 1 Ca py
Vector 67 Occ=0.000000D+00 E= 5.037710D+00
MO Center= 1.5D+00, -1.3D-17, 3.2D-20, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.803844 1 Ca s 58 1.614103 2 O px
54 -1.284680 2 O px 62 -1.157056 2 O px
61 0.948716 2 O s 66 0.607038 2 O px
46 -0.533880 1 Ca dxx 65 -0.496597 2 O s
49 -0.385427 1 Ca dyy 51 -0.385797 1 Ca dzz
Vector 68 Occ=0.000000D+00 E= 6.653226D+00
MO Center= 1.5D+00, -7.3D-17, 6.2D-17, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.773356 2 O dyz 79 -0.810822 2 O dyz
74 -0.410894 2 O dzz 72 0.398124 2 O dyy
80 0.188155 2 O dzz 78 -0.181210 2 O dyy
50 0.050852 1 Ca dyz
Vector 69 Occ=0.000000D+00 E= 6.655429D+00
MO Center= 1.5D+00, 1.4D-16, 2.5D-16, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.948478 2 O dzz 72 -0.814128 2 O dyy
73 0.806393 2 O dyz 80 -0.437081 2 O dzz
79 -0.366912 2 O dyz 78 0.363732 2 O dyy
6 0.178092 1 Ca s 69 -0.115541 2 O dxx
5 -0.089413 1 Ca s 40 -0.083312 1 Ca dxx
Vector 70 Occ=0.000000D+00 E= 6.657783D+00
MO Center= 1.5D+00, -3.0D-17, 5.1D-18, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.930905 2 O dxz 77 -0.932193 2 O dxz
70 0.327408 2 O dxy 76 -0.158066 2 O dxy
48 -0.138604 1 Ca dxz 27 -0.096394 1 Ca pz
24 0.093696 1 Ca pz 42 -0.085289 1 Ca dxz
68 0.071517 2 O pz 36 0.054674 1 Ca dxz
Vector 71 Occ=0.000000D+00 E= 6.696418D+00
MO Center= 1.5D+00, -3.1D-17, 2.8D-17, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.930894 2 O dxy 76 -0.932192 2 O dxy
71 -0.327406 2 O dxz 77 0.158063 2 O dxz
47 -0.138715 1 Ca dxy 26 -0.096280 1 Ca py
23 0.093318 1 Ca py 41 -0.085370 1 Ca dxy
67 0.070678 2 O py 35 0.054593 1 Ca dxy
Vector 72 Occ=0.000000D+00 E= 6.907933D+00
MO Center= 1.5D+00, -4.6D-18, -5.8D-17, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.615596 1 Ca s 69 -1.147217 2 O dxx
5 -0.837497 1 Ca s 40 -0.766387 1 Ca dxx
61 0.711606 2 O s 72 0.672513 2 O dyy
75 0.561861 2 O dxx 78 -0.547885 2 O dyy
25 -0.492399 1 Ca px 74 0.477272 2 O dzz
Vector 73 Occ=0.000000D+00 E= 1.666005D+01
MO Center= -4.2D-01, -3.9D-17, -7.8D-16, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 36.157589 1 Ca s 5 -9.890599 1 Ca s
40 -7.807914 1 Ca dxx 43 -7.680086 1 Ca dyy
45 -7.680128 1 Ca dzz 37 -6.934039 1 Ca dyy
39 -6.934047 1 Ca dzz 34 -6.879383 1 Ca dxx
3 -4.457634 1 Ca s 4 4.170651 1 Ca s
Vector 74 Occ=0.000000D+00 E= 1.720246D+01
MO Center= 1.4D+00, -1.3D-18, 4.4D-17, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 7.856104 2 O s 6 7.031184 1 Ca s
61 4.821344 2 O s 69 -3.234637 2 O dxx
72 -3.228327 2 O dyy 74 -3.225036 2 O dzz
78 -2.429963 2 O dyy 80 -2.431280 2 O dzz
75 -2.393965 2 O dxx 5 -2.253900 1 Ca s
Vector 75 Occ=0.000000D+00 E= 3.219413D+01
MO Center= -5.1D-01, -5.3D-17, 1.5D-15, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 94.582288 1 Ca s 34 -27.667673 1 Ca dxx
37 -27.737368 1 Ca dyy 39 -27.737385 1 Ca dzz
40 -19.252736 1 Ca dxx 43 -19.080104 1 Ca dyy
45 -19.080126 1 Ca dzz 4 -5.385256 1 Ca s
3 -3.870115 1 Ca s 7 3.406807 1 Ca s
Vector 76 Occ=0.000000D+00 E= 6.507714D+01
MO Center= 1.5D+00, 6.4D-19, 1.9D-17, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 5.281237 2 O s 61 4.469185 2 O s
53 -4.186200 2 O s 52 2.682572 2 O s
6 2.245907 1 Ca s 69 -2.184182 2 O dxx
72 -2.178482 2 O dyy 74 -2.178806 2 O dzz
78 -2.059954 2 O dyy 80 -2.059718 2 O dzz
Vector 77 Occ=0.000000D+00 E= 1.087606D+02
MO Center= -5.1D-01, 3.6D-18, 3.9D-17, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.103178 1 Ca pz 14 -0.759498 1 Ca pz
21 0.613255 1 Ca pz 24 -0.442201 1 Ca pz
27 0.193098 1 Ca pz 10 0.187566 1 Ca py
13 -0.129133 1 Ca py 20 0.104268 1 Ca py
23 -0.075185 1 Ca py 30 -0.062648 1 Ca pz
Vector 78 Occ=0.000000D+00 E= 1.087607D+02
MO Center= -5.1D-01, -3.9D-18, 1.5D-17, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.103179 1 Ca py 13 -0.759492 1 Ca py
20 0.613245 1 Ca py 23 -0.442191 1 Ca py
26 0.193094 1 Ca py 11 -0.187567 1 Ca pz
14 0.129132 1 Ca pz 21 -0.104266 1 Ca pz
24 0.075183 1 Ca pz 29 -0.062651 1 Ca py
Vector 79 Occ=0.000000D+00 E= 1.088821D+02
MO Center= -5.1D-01, 7.3D-20, 1.5D-17, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.119439 1 Ca px 12 -0.773856 1 Ca px
19 0.639924 1 Ca px 6 -0.515640 1 Ca s
22 -0.494390 1 Ca px 25 0.267714 1 Ca px
65 -0.159994 2 O s 40 0.123631 1 Ca dxx
37 0.117415 1 Ca dyy 39 0.117416 1 Ca dzz
Vector 80 Occ=0.000000D+00 E= 3.397429D+02
MO Center= -5.1D-01, -1.5D-18, 1.5D-16, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 22.746266 1 Ca s 34 -7.231288 1 Ca dxx
37 -7.244253 1 Ca dyy 39 -7.244254 1 Ca dzz
40 -4.567876 1 Ca dxx 43 -4.535251 1 Ca dyy
45 -4.535251 1 Ca dzz 4 -2.737809 1 Ca s
5 2.485881 1 Ca s 2 -2.028905 1 Ca s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.998 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 14 12 13 15 16 17 20 19 18
overlap 0.997 0.903 0.999 0.999 0.996 0.997 1.000 0.896 1.000 0.892
alpha 21 22 23 24 25 26 27 28 29 30
beta 22 21 23 24 26 25 27 28 30 29
overlap 0.913 0.998 0.999 0.998 0.986 0.999 0.999 0.998 0.998 1.000
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 35 37 36 39 38 40
overlap 0.993 0.974 0.999 0.982 0.985 1.000 0.997 1.000 0.999 1.000
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 51
overlap 0.999 0.999 1.000 0.999 0.998 0.999 0.996 1.000 0.999 0.996
alpha 51 52 53 54 55 56 57 58 59 60
beta 50 52 53 54 55 56 57 58 59 60
overlap 1.000 1.000 1.000 0.997 0.902 0.902 1.000 1.000 1.000 1.000
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 66 65 67 69 68 71
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.973 0.996 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 72 73 74 75 76 78 77 79 80
overlap 1.000 0.978 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7550 (Exact = 0.7500)
center of mass
--------------
x = 0.11728255 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 162.270855560864 0.000000000000
0.000000000000 0.000000000000 162.270855560864
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -14.000000 -13.000000 28.000000
1 1 0 0 -3.218468 -4.636346 -1.852732 3.270610
1 0 1 0 0.000000 0.000000 -0.000000 0.000000
1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 2 0 0 -13.661861 -51.547220 -43.672244 81.557603
2 1 1 0 0.000000 0.000000 0.000000 0.000000
2 1 0 1 0.000000 0.000000 -0.000000 0.000000
2 0 2 0 -9.894314 -5.598145 -4.296168 0.000000
2 0 1 1 -0.198913 -0.010677 -0.188237 0.000000
2 0 0 2 -11.043079 -5.659821 -5.383257 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 27
Alpha electrons : 14
Beta electrons : 13
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 80
number of shells: 31
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ca 1.80 112 19.0 590
O 0.60 49 12.0 434
Grid pruning is: on
Number of quadrature shells: 161
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=m06-2x formula=Ca1O1 charge=1 mult=2
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ca -0.960063 0.000000 0.000000 -0.000206 -0.000000 -0.000000
2 O 2.808985 0.000000 0.000000 0.000206 0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.72 |
----------------------------------------
| WALL | 0.01 | 0.86 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -752.51801982 -3.7D-04 0.00021 0.00021 0.01891 0.03274 45.5
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.99449 0.00021
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Ca1O1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ca 6-311++G(2d,2p) 20 51 9s8p3d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 27
Alpha electrons : 14
Beta electrons : 13
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 80
number of shells: 31
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ca 1.80 112 19.0 590
O 0.60 49 12.0 434
Grid pruning is: on
Number of quadrature shells: 161
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: ovcb theory=dft xc=m06-2x formula=Ca1O1 charge=1 mult=2
Time after variat. SCF: 46.7
Time prior to 1st pass: 46.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255792
Stack Space remaining (MW): 62.26 62258404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -752.5180199175 -7.95D+02 5.42D-06 8.18D-08 47.6
4.81D-06 6.92D-08
d= 0,ls=0.0,diis 2 -752.5180199689 -5.14D-08 1.12D-06 1.11D-08 48.3
1.29D-06 1.04D-08
Total DFT energy = -752.518019968874
One electron energy = -1110.317447255868
Coulomb energy = 359.856862408099
Exchange-Corr. energy = -44.522750548410
Nuclear repulsion energy = 42.465315427305
Numeric. integr. density = 27.000001208221
Total iterative time = 1.6s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.469611D+02
MO Center= -5.1D-01, 3.7D-20, 1.5D-17, r^2= 2.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.684975 1 Ca s 1 0.384341 1 Ca s
3 0.033412 1 Ca s 6 0.026626 1 Ca s
Vector 2 Occ=1.000000D+00 E=-1.979323D+01
MO Center= 1.5D+00, -7.2D-18, -3.0D-18, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.553904 2 O s 53 0.464281 2 O s
Vector 3 Occ=1.000000D+00 E=-1.606951D+01
MO Center= -5.1D-01, -2.7D-16, -2.0D-16, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.569881 1 Ca s 3 0.526424 1 Ca s
2 -0.341119 1 Ca s 1 -0.121095 1 Ca s
6 -0.098896 1 Ca s 5 0.090287 1 Ca s
Vector 4 Occ=1.000000D+00 E=-1.318415D+01
MO Center= -5.1D-01, 1.9D-16, -2.4D-17, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.904746 1 Ca py 14 -0.152262 1 Ca pz
10 0.094985 1 Ca py 20 0.076170 1 Ca py
Vector 5 Occ=1.000000D+00 E=-1.318342D+01
MO Center= -5.1D-01, 7.6D-18, 6.0D-17, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.904769 1 Ca pz 13 0.152266 1 Ca py
11 0.094989 1 Ca pz 21 0.076116 1 Ca pz
Vector 6 Occ=1.000000D+00 E=-1.318277D+01
MO Center= -5.1D-01, 4.9D-17, 1.7D-16, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.917547 1 Ca px 9 0.096339 1 Ca px
19 0.077170 1 Ca px
Vector 7 Occ=1.000000D+00 E=-2.174520D+00
MO Center= -5.2D-01, -4.7D-17, -6.3D-16, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.597144 1 Ca s 6 0.590397 1 Ca s
4 -0.468083 1 Ca s 3 -0.266732 1 Ca s
2 0.127303 1 Ca s 1 0.042422 1 Ca s
43 0.028210 1 Ca dyy 45 0.027069 1 Ca dzz
Vector 8 Occ=1.000000D+00 E=-1.420492D+00
MO Center= -3.7D-01, 4.8D-16, -4.6D-16, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.562334 1 Ca px 12 -0.317051 1 Ca px
25 0.271515 1 Ca px 19 0.268540 1 Ca px
57 0.135713 2 O s 61 0.085171 2 O s
53 -0.046157 2 O s 58 -0.034293 2 O px
9 -0.030464 1 Ca px 52 -0.029873 2 O s
Vector 9 Occ=1.000000D+00 E=-1.413526D+00
MO Center= -5.1D-01, -7.5D-16, -1.9D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.589422 1 Ca py 13 -0.328707 1 Ca py
26 0.279729 1 Ca py 20 0.277213 1 Ca py
24 -0.099197 1 Ca pz 14 0.055320 1 Ca pz
27 -0.047078 1 Ca pz 21 -0.046654 1 Ca pz
10 -0.031585 1 Ca py
Vector 10 Occ=1.000000D+00 E=-1.410458D+00
MO Center= -5.1D-01, -6.3D-16, 2.9D-15, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.589443 1 Ca pz 14 -0.328857 1 Ca pz
27 0.279322 1 Ca pz 21 0.277586 1 Ca pz
23 0.099201 1 Ca py 13 -0.055345 1 Ca py
26 0.047009 1 Ca py 20 0.046717 1 Ca py
11 -0.031600 1 Ca pz
Vector 11 Occ=1.000000D+00 E=-1.175621D+00
MO Center= 1.3D+00, 9.4D-16, -7.8D-16, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.558672 2 O s 61 0.465412 2 O s
22 -0.193713 1 Ca px 53 -0.190484 2 O s
52 -0.122974 2 O s 12 0.105090 1 Ca px
19 -0.093003 1 Ca px 25 -0.087336 1 Ca px
6 -0.075520 1 Ca s 7 0.064167 1 Ca s
Vector 12 Occ=1.000000D+00 E=-6.097653D-01
MO Center= 1.4D+00, -9.1D-16, -1.7D-17, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.431516 2 O py 63 0.413970 2 O py
55 0.297231 2 O py 47 0.120862 1 Ca dxy
41 0.084831 1 Ca dxy 60 -0.072630 2 O pz
35 0.070725 1 Ca dxy 64 -0.069677 2 O pz
23 -0.053737 1 Ca py 56 -0.050028 2 O pz
Vector 13 Occ=1.000000D+00 E=-5.617872D-01
MO Center= 1.4D+00, 2.3D-17, -5.6D-16, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.429200 2 O px 58 0.423241 2 O px
7 -0.314794 1 Ca s 54 0.290752 2 O px
65 0.212785 2 O s 6 0.165358 1 Ca s
57 0.114874 2 O s 22 0.113284 1 Ca px
40 -0.109543 1 Ca dxx 28 -0.101571 1 Ca px
Vector 14 Occ=1.000000D+00 E=-5.503619D-01
MO Center= 1.4D+00, 3.4D-16, 1.5D-15, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.416176 2 O pz 64 0.409234 2 O pz
56 0.286841 2 O pz 48 0.156883 1 Ca dxz
42 0.107480 1 Ca dxz 36 0.091766 1 Ca dxz
59 0.070049 2 O py 63 0.068880 2 O py
24 -0.058331 1 Ca pz 30 0.055109 1 Ca pz
Vector 15 Occ=0.000000D+00 E=-2.588686D-01
MO Center= -1.2D+00, -8.8D-14, 2.4D-14, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.651822 1 Ca s 8 0.375165 1 Ca s
28 -0.303464 1 Ca px 6 -0.249228 1 Ca s
5 -0.207713 1 Ca s 4 0.124707 1 Ca s
51 0.097261 1 Ca dzz 49 0.089499 1 Ca dyy
22 0.085655 1 Ca px 40 -0.072802 1 Ca dxx
Vector 16 Occ=0.000000D+00 E=-1.869968D-01
MO Center= -1.1D+00, 1.7D-13, -5.0D-14, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.742604 1 Ca py 47 -0.611180 1 Ca dxy
35 -0.289068 1 Ca dxy 41 -0.268568 1 Ca dxy
32 0.228916 1 Ca py 23 -0.149896 1 Ca py
30 -0.125333 1 Ca pz 67 -0.108589 2 O py
48 0.103134 1 Ca dxz 13 0.065905 1 Ca py
Vector 17 Occ=0.000000D+00 E=-1.856286D-01
MO Center= -1.1D+00, 7.2D-15, 6.7D-15, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.760071 1 Ca pz 48 -0.597236 1 Ca dxz
36 -0.282147 1 Ca dxz 42 -0.260789 1 Ca dxz
33 0.214658 1 Ca pz 24 -0.153793 1 Ca pz
29 0.128261 1 Ca py 68 -0.108627 2 O pz
47 -0.100801 1 Ca dxy 14 0.067240 1 Ca pz
Vector 18 Occ=0.000000D+00 E=-1.731425D-01
MO Center= -1.1D+00, 7.2D-15, -1.5D-14, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.877317 1 Ca px 7 0.778964 1 Ca s
65 -0.715965 2 O s 46 -0.484097 1 Ca dxx
61 0.354328 2 O s 40 -0.234190 1 Ca dxx
31 0.223315 1 Ca px 51 0.215273 1 Ca dzz
34 -0.202616 1 Ca dxx 22 -0.151036 1 Ca px
Vector 19 Occ=0.000000D+00 E=-1.723647D-01
MO Center= -5.1D-01, 1.6D-15, 3.4D-14, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.043050 1 Ca dyz 38 0.550515 1 Ca dyz
44 0.536543 1 Ca dyz 49 0.170656 1 Ca dyy
51 -0.171283 1 Ca dzz 39 -0.090696 1 Ca dzz
37 0.089736 1 Ca dyy 45 -0.088207 1 Ca dzz
43 0.087609 1 Ca dyy
Vector 20 Occ=0.000000D+00 E=-1.720873D-01
MO Center= -5.3D-01, -8.1D-14, 1.4D-14, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.520192 1 Ca dyy 51 -0.497686 1 Ca dzz
50 -0.332384 1 Ca dyz 37 0.290533 1 Ca dyy
43 0.276553 1 Ca dyy 39 -0.248354 1 Ca dzz
45 -0.249364 1 Ca dzz 7 0.201856 1 Ca s
28 0.186572 1 Ca px 38 -0.176009 1 Ca dyz
Vector 21 Occ=0.000000D+00 E=-1.256589D-01
MO Center= -2.3D-01, -2.8D-14, -6.8D-15, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.918889 1 Ca dxy 35 0.520003 1 Ca dxy
41 0.512642 1 Ca dxy 32 0.415339 1 Ca py
29 0.340071 1 Ca py 63 -0.189386 2 O py
48 -0.154678 1 Ca dxz 67 -0.134292 2 O py
59 -0.129889 2 O py 55 -0.093204 2 O py
Vector 22 Occ=0.000000D+00 E=-1.201923D-01
MO Center= -2.1D-01, -2.0D-15, 4.8D-15, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.936383 1 Ca dxz 36 0.522633 1 Ca dxz
42 0.506467 1 Ca dxz 33 0.405399 1 Ca pz
30 0.341346 1 Ca pz 64 -0.218863 2 O pz
47 0.157618 1 Ca dxy 68 -0.148385 2 O pz
60 -0.138777 2 O pz 56 -0.101766 2 O pz
Vector 23 Occ=0.000000D+00 E=-9.064942D-02
MO Center= -8.3D-01, -2.8D-14, 1.4D-14, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.033928 1 Ca s 15 -0.810292 1 Ca s
8 -0.744835 1 Ca s 28 -0.483923 1 Ca px
65 0.419876 2 O s 46 -0.194870 1 Ca dxx
5 -0.161371 1 Ca s 40 -0.116615 1 Ca dxx
16 0.093377 1 Ca px 34 -0.087383 1 Ca dxx
Vector 24 Occ=0.000000D+00 E=-8.046134D-02
MO Center= -8.9D-01, -5.7D-15, 1.2D-14, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.778130 1 Ca px 46 0.401378 1 Ca dxx
65 -0.361119 2 O s 8 0.356535 1 Ca s
7 0.284016 1 Ca s 61 -0.282128 2 O s
16 0.276141 1 Ca px 15 -0.213080 1 Ca s
51 -0.173720 1 Ca dzz 49 -0.170475 1 Ca dyy
Vector 25 Occ=0.000000D+00 E=-6.270416D-02
MO Center= -4.4D-01, 9.0D-14, -1.4D-14, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.833579 1 Ca py 29 -0.697814 1 Ca py
32 0.245486 1 Ca py 47 -0.147259 1 Ca dxy
18 -0.138745 1 Ca pz 41 -0.117187 1 Ca dxy
30 0.116296 1 Ca pz 35 -0.112011 1 Ca dxy
67 0.095892 2 O py 23 0.093301 1 Ca py
Vector 26 Occ=0.000000D+00 E=-6.199278D-02
MO Center= -4.4D-01, -1.2D-15, -1.2D-14, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.849067 1 Ca pz 30 -0.684606 1 Ca pz
33 0.223486 1 Ca pz 48 -0.162371 1 Ca dxz
17 0.141511 1 Ca py 42 -0.117078 1 Ca dxz
36 -0.115603 1 Ca dxz 29 -0.113950 1 Ca py
68 0.095691 2 O pz 24 0.089095 1 Ca pz
Vector 27 Occ=0.000000D+00 E=-3.844497D-02
MO Center= 5.5D-01, -8.5D-15, 2.5D-15, r^2= 6.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.547875 1 Ca px 31 -1.392305 1 Ca px
7 -0.508678 1 Ca s 65 0.405729 2 O s
15 0.271633 1 Ca s 46 -0.253886 1 Ca dxx
8 -0.229713 1 Ca s 61 0.194381 2 O s
51 0.159551 1 Ca dzz 49 0.158037 1 Ca dyy
Vector 28 Occ=0.000000D+00 E=-2.814991D-02
MO Center= -1.3D+00, -3.2D-14, -8.8D-14, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.450964 1 Ca s 7 -2.649005 1 Ca s
15 -1.583477 1 Ca s 28 0.904232 1 Ca px
65 -0.845385 2 O s 31 -0.645780 1 Ca px
46 0.390340 1 Ca dxx 5 0.368615 1 Ca s
16 0.330174 1 Ca px 40 0.251485 1 Ca dxx
Vector 29 Occ=0.000000D+00 E=-1.991417D-02
MO Center= -4.3D-01, -1.4D-14, 1.8D-15, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.091829 1 Ca py 17 -1.499622 1 Ca py
29 -1.159937 1 Ca py 33 -0.346068 1 Ca pz
18 0.248180 1 Ca pz 30 0.191879 1 Ca pz
23 0.117623 1 Ca py 67 0.107932 2 O py
41 -0.096659 1 Ca dxy 35 -0.089236 1 Ca dxy
Vector 30 Occ=0.000000D+00 E=-1.905975D-02
MO Center= -4.3D-01, 1.4D-14, 8.3D-14, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.100568 1 Ca pz 18 -1.492196 1 Ca pz
30 -1.161915 1 Ca pz 32 0.347587 1 Ca py
17 -0.246835 1 Ca py 29 -0.192283 1 Ca py
24 0.115002 1 Ca pz 68 0.103157 2 O pz
48 -0.096473 1 Ca dxz 42 -0.092751 1 Ca dxz
Vector 31 Occ=0.000000D+00 E= 4.132066D-02
MO Center= 1.2D-01, 1.2D-15, -8.8D-15, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.037543 1 Ca s 28 3.178077 1 Ca px
65 -2.442253 2 O s 31 -1.904201 1 Ca px
8 -1.473923 1 Ca s 66 1.269723 2 O px
16 0.861682 1 Ca px 46 0.751003 1 Ca dxx
61 -0.561974 2 O s 49 -0.416870 1 Ca dyy
Vector 32 Occ=0.000000D+00 E= 8.039980D-02
MO Center= 1.5D+00, -2.6D-14, 4.3D-15, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.573007 2 O py 63 -0.508775 2 O py
29 -0.481278 1 Ca py 32 -0.315116 1 Ca py
68 -0.264546 2 O pz 47 -0.252518 1 Ca dxy
41 -0.222104 1 Ca dxy 35 -0.207737 1 Ca dxy
17 0.128797 1 Ca py 55 -0.104417 2 O py
Vector 33 Occ=0.000000D+00 E= 8.213901D-02
MO Center= 1.5D+00, -1.6D-15, -1.0D-14, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.578037 2 O pz 64 -0.545138 2 O pz
30 -0.476410 1 Ca pz 33 -0.309676 1 Ca pz
67 0.265395 2 O py 42 -0.225190 1 Ca dxz
48 -0.225957 1 Ca dxz 36 -0.205830 1 Ca dxz
18 0.125224 1 Ca pz 56 -0.106948 2 O pz
Vector 34 Occ=0.000000D+00 E= 9.142653D-02
MO Center= 1.2D+00, 3.0D-14, 8.9D-15, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 4.662812 2 O s 7 -2.896294 1 Ca s
61 -2.314855 2 O s 28 -1.730729 1 Ca px
66 -0.550280 2 O px 6 -0.442524 1 Ca s
51 0.391242 1 Ca dzz 49 0.385316 1 Ca dyy
8 -0.346948 1 Ca s 31 -0.328885 1 Ca px
Vector 35 Occ=0.000000D+00 E= 1.410669D-01
MO Center= 1.4D+00, -9.1D-17, -1.4D-15, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 4.647038 2 O s 66 -3.322390 2 O px
7 -2.579240 1 Ca s 28 -2.533050 1 Ca px
61 -1.884164 2 O s 31 0.830109 1 Ca px
62 0.618744 2 O px 49 -0.550312 1 Ca dyy
51 -0.535684 1 Ca dzz 46 -0.402723 1 Ca dxx
Vector 36 Occ=0.000000D+00 E= 2.308146D-01
MO Center= -5.1D-01, 1.3D-15, -1.3D-16, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.435775 1 Ca dyz 44 -0.930435 1 Ca dyz
38 -0.675904 1 Ca dyz 49 0.237718 1 Ca dyy
51 -0.236242 1 Ca dzz 43 -0.153326 1 Ca dyy
45 0.153823 1 Ca dzz 37 -0.111543 1 Ca dyy
39 0.111612 1 Ca dzz
Vector 37 Occ=0.000000D+00 E= 2.310548D-01
MO Center= -5.0D-01, -1.4D-15, -2.9D-15, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.764799 1 Ca dzz 49 -0.671254 1 Ca dyy
43 0.479898 1 Ca dyy 50 0.474089 1 Ca dyz
45 -0.450043 1 Ca dzz 37 0.339858 1 Ca dyy
39 -0.335777 1 Ca dzz 44 -0.306999 1 Ca dyz
38 -0.223015 1 Ca dyz 7 -0.145126 1 Ca s
Vector 38 Occ=0.000000D+00 E= 3.030307D-01
MO Center= -2.9D-01, -1.8D-16, 8.8D-16, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.040944 1 Ca dxz 42 -0.910463 1 Ca dxz
68 -0.763708 2 O pz 36 -0.652760 1 Ca dxz
30 0.471794 1 Ca pz 47 0.344227 1 Ca dxy
41 -0.153559 1 Ca dxy 67 -0.128804 2 O py
35 -0.110095 1 Ca dxy 64 -0.099778 2 O pz
Vector 39 Occ=0.000000D+00 E= 3.045494D-01
MO Center= -2.9D-01, 3.0D-16, -4.3D-16, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.038936 1 Ca dxy 41 -0.906636 1 Ca dxy
67 -0.753996 2 O py 35 -0.654523 1 Ca dxy
29 0.468485 1 Ca py 48 -0.343889 1 Ca dxz
42 0.152914 1 Ca dxz 68 0.127173 2 O pz
36 0.110392 1 Ca dxz 63 -0.099394 2 O py
Vector 40 Occ=0.000000D+00 E= 3.298729D-01
MO Center= -1.1D+00, -3.6D-16, -2.7D-15, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 5.308492 2 O s 28 -4.037013 1 Ca px
46 -2.788866 1 Ca dxx 66 -2.148276 2 O px
7 -1.836721 1 Ca s 31 0.978975 1 Ca px
6 0.951483 1 Ca s 43 -0.673153 1 Ca dyy
45 -0.674672 1 Ca dzz 8 -0.667153 1 Ca s
Vector 41 Occ=0.000000D+00 E= 5.401063D-01
MO Center= -3.3D-01, 7.8D-13, -1.8D-12, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 27.718100 1 Ca s 49 -7.841824 1 Ca dyy
51 -7.835104 1 Ca dzz 46 -7.342756 1 Ca dxx
8 -6.501554 1 Ca s 6 4.619725 1 Ca s
5 -4.551357 1 Ca s 40 -3.730198 1 Ca dxx
43 -3.737461 1 Ca dyy 45 -3.739339 1 Ca dzz
Vector 42 Occ=0.000000D+00 E= 5.408720D-01
MO Center= -4.9D-01, -1.0D-12, 1.8D-13, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.840961 1 Ca py 23 -1.215583 1 Ca py
29 -1.123226 1 Ca py 32 0.698982 1 Ca py
27 -0.309651 1 Ca pz 17 -0.298530 1 Ca py
13 0.206844 1 Ca py 24 0.204462 1 Ca pz
30 0.188931 1 Ca pz 47 -0.134309 1 Ca dxy
Vector 43 Occ=0.000000D+00 E= 5.435763D-01
MO Center= -5.0D-01, 2.6D-13, 1.6D-12, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.844226 1 Ca pz 24 -1.218489 1 Ca pz
30 -1.118692 1 Ca pz 33 0.693105 1 Ca pz
26 0.310201 1 Ca py 18 -0.295949 1 Ca pz
14 0.207159 1 Ca pz 23 -0.204952 1 Ca py
29 -0.188162 1 Ca py 32 0.116578 1 Ca py
Vector 44 Occ=0.000000D+00 E= 7.212396D-01
MO Center= -5.4D-01, 4.3D-16, 1.3D-15, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 4.051139 2 O s 7 -2.830649 1 Ca s
25 -2.175197 1 Ca px 28 -1.892889 1 Ca px
6 -1.778028 1 Ca s 66 -1.722649 2 O px
46 -1.695364 1 Ca dxx 22 1.282874 1 Ca px
40 0.620857 1 Ca dxx 5 0.543987 1 Ca s
Vector 45 Occ=0.000000D+00 E= 7.615138D-01
MO Center= -8.3D-02, 1.6D-15, 2.2D-14, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.243288 1 Ca s 5 -2.549618 1 Ca s
43 -2.489797 1 Ca dyy 45 -2.485889 1 Ca dzz
61 -2.461115 2 O s 7 2.349317 1 Ca s
40 -2.268625 1 Ca dxx 8 -1.603686 1 Ca s
65 1.150191 2 O s 57 0.872836 2 O s
Vector 46 Occ=0.000000D+00 E= 8.536620D-01
MO Center= 1.5D+00, 3.6D-15, 1.0D-15, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 6.543596 2 O s 65 -3.753241 2 O s
57 -2.327869 2 O s 6 2.219254 1 Ca s
7 1.956593 1 Ca s 75 -1.209473 2 O dxx
80 -1.126953 2 O dzz 78 -1.100688 2 O dyy
28 0.890847 1 Ca px 40 -0.841890 1 Ca dxx
Vector 47 Occ=0.000000D+00 E= 9.072046D-01
MO Center= 1.4D+00, -2.6D-15, 3.8D-16, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.675918 2 O py 67 -0.860904 2 O py
59 -0.831458 2 O py 64 -0.282076 2 O pz
55 -0.259611 2 O py 26 -0.243011 1 Ca py
35 -0.166312 1 Ca dxy 29 0.158851 1 Ca py
47 -0.158520 1 Ca dxy 23 0.148741 1 Ca py
Vector 48 Occ=0.000000D+00 E= 9.474341D-01
MO Center= 1.4D+00, -6.0D-16, -3.5D-15, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.664595 2 O pz 60 -0.843765 2 O pz
68 -0.841062 2 O pz 63 0.280170 2 O py
56 -0.260975 2 O pz 27 -0.227311 1 Ca pz
36 -0.175373 1 Ca dxz 48 -0.153270 1 Ca dxz
30 0.151228 1 Ca pz 59 -0.142015 2 O py
Vector 49 Occ=0.000000D+00 E= 1.106210D+00
MO Center= 1.4D+00, -2.2D-16, 2.0D-15, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 8.407801 1 Ca s 6 3.699485 1 Ca s
61 2.506629 2 O s 5 -2.134645 1 Ca s
46 -2.100346 1 Ca dxx 62 -2.059991 2 O px
65 -2.046831 2 O s 40 -1.969896 1 Ca dxx
49 -1.885042 1 Ca dyy 51 -1.874524 1 Ca dzz
Vector 50 Occ=0.000000D+00 E= 1.363747D+00
MO Center= 1.5D+00, -1.1D-16, -1.6D-17, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.873015 2 O dyy 80 -0.764466 2 O dzz
79 -0.568338 2 O dyz 6 -0.272353 1 Ca s
61 -0.209010 2 O s 7 -0.129564 1 Ca s
5 0.120067 1 Ca s 43 0.112938 1 Ca dyy
51 0.105126 1 Ca dzz 45 0.103080 1 Ca dzz
Vector 51 Occ=0.000000D+00 E= 1.365561D+00
MO Center= 1.5D+00, 7.0D-17, 5.9D-16, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.640490 2 O dyz 78 0.284720 2 O dyy
80 -0.284659 2 O dzz 50 -0.154117 1 Ca dyz
38 0.034258 1 Ca dyz 49 -0.026729 1 Ca dyy
51 0.026761 1 Ca dzz
Vector 52 Occ=0.000000D+00 E= 1.407577D+00
MO Center= 1.4D+00, -3.4D-17, -4.4D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.716167 2 O dxy 47 0.636106 1 Ca dxy
35 0.406785 1 Ca dxy 41 -0.403598 1 Ca dxy
67 -0.336533 2 O py 77 -0.288863 2 O dxz
26 0.244294 1 Ca py 23 -0.138256 1 Ca py
29 0.125399 1 Ca py 48 -0.107069 1 Ca dxz
Vector 53 Occ=0.000000D+00 E= 1.434995D+00
MO Center= 1.4D+00, 7.7D-17, 5.8D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.712412 2 O dxz 48 0.632706 1 Ca dxz
36 0.433751 1 Ca dxz 42 -0.430495 1 Ca dxz
68 -0.337182 2 O pz 76 0.288231 2 O dxy
27 0.236969 1 Ca pz 24 -0.133503 1 Ca pz
30 0.124810 1 Ca pz 47 0.106496 1 Ca dxy
Vector 54 Occ=0.000000D+00 E= 1.622575D+00
MO Center= 5.5D-01, -1.2D-17, -2.7D-16, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.446943 1 Ca s 65 2.361364 2 O s
7 -1.616127 1 Ca s 28 -1.223212 1 Ca px
25 -1.074303 1 Ca px 43 -1.047553 1 Ca dyy
45 -1.042301 1 Ca dzz 5 -0.937619 1 Ca s
34 -0.881110 1 Ca dxx 66 -0.881804 2 O px
Vector 55 Occ=0.000000D+00 E= 1.881099D+00
MO Center= -5.1D-01, 4.8D-16, -3.8D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -2.273956 1 Ca dyz 38 2.081776 1 Ca dyz
50 0.715610 1 Ca dyz 43 -0.106861 1 Ca dyy
45 0.101104 1 Ca dzz 39 -0.095729 1 Ca dzz
37 0.094659 1 Ca dyy 79 -0.039563 2 O dyz
51 -0.034279 1 Ca dzz 49 0.031161 1 Ca dyy
Vector 56 Occ=0.000000D+00 E= 1.881167D+00
MO Center= -5.1D-01, -2.8D-16, -2.4D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.148586 1 Ca dzz 43 -1.125399 1 Ca dyy
37 1.043004 1 Ca dyy 39 -1.038732 1 Ca dzz
49 0.364095 1 Ca dyy 51 -0.351570 1 Ca dzz
44 0.207961 1 Ca dyz 38 -0.190380 1 Ca dyz
50 -0.065456 1 Ca dyz 6 -0.031246 1 Ca s
Vector 57 Occ=0.000000D+00 E= 1.958786D+00
MO Center= -3.9D-01, 1.8D-17, -2.7D-17, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.286914 1 Ca dxy 35 -2.018849 1 Ca dxy
47 -0.803100 1 Ca dxy 42 -0.385155 1 Ca dxz
76 0.385473 2 O dxy 36 0.340008 1 Ca dxz
67 0.246382 2 O py 48 0.135255 1 Ca dxz
63 -0.134023 2 O py 29 -0.127458 1 Ca py
Vector 58 Occ=0.000000D+00 E= 1.963852D+00
MO Center= -3.8D-01, -3.4D-17, -2.6D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.281703 1 Ca dxz 36 -2.012490 1 Ca dxz
48 -0.792949 1 Ca dxz 77 0.408669 2 O dxz
41 0.384277 1 Ca dxy 35 -0.338938 1 Ca dxy
68 0.245340 2 O pz 64 -0.139875 2 O pz
47 -0.133546 1 Ca dxy 30 -0.125918 1 Ca pz
Vector 59 Occ=0.000000D+00 E= 2.377158D+00
MO Center= 8.4D-02, 2.0D-18, -8.7D-17, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.599252 1 Ca s 61 2.358113 2 O s
40 -2.148853 1 Ca dxx 65 -1.573390 2 O s
62 -1.079941 2 O px 25 -1.027349 1 Ca px
34 1.000284 1 Ca dxx 28 0.860497 1 Ca px
6 0.813696 1 Ca s 80 -0.814640 2 O dzz
Vector 60 Occ=0.000000D+00 E= 2.802675D+00
MO Center= 1.5D+00, 8.1D-17, 8.3D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 7.035650 2 O s 65 -2.329292 2 O s
78 -2.319710 2 O dyy 80 -2.322407 2 O dzz
75 -2.260115 2 O dxx 7 0.963530 1 Ca s
57 -0.794085 2 O s 66 0.477294 2 O px
53 -0.381000 2 O s 28 0.358243 1 Ca px
Vector 61 Occ=0.000000D+00 E= 3.867016D+00
MO Center= -6.3D-01, 2.1D-14, 2.7D-13, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 24.917743 1 Ca s 5 -13.487994 1 Ca s
40 -6.223164 1 Ca dxx 43 -5.888787 1 Ca dyy
45 -5.887909 1 Ca dzz 7 3.089283 1 Ca s
37 -1.686541 1 Ca dyy 39 -1.687117 1 Ca dzz
4 1.573357 1 Ca s 34 -1.518452 1 Ca dxx
Vector 62 Occ=0.000000D+00 E= 3.963095D+00
MO Center= -5.1D-01, 2.2D-14, -3.7D-15, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.457098 1 Ca py 20 -2.115898 1 Ca py
26 -1.233541 1 Ca py 13 0.626412 1 Ca py
24 -0.412613 1 Ca pz 29 0.397179 1 Ca py
21 0.355316 1 Ca pz 32 -0.216915 1 Ca py
27 0.207145 1 Ca pz 14 -0.105191 1 Ca pz
Vector 63 Occ=0.000000D+00 E= 3.964889D+00
MO Center= -5.1D-01, -4.3D-14, -2.5D-13, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.456946 1 Ca pz 21 -2.115926 1 Ca pz
27 -1.233160 1 Ca pz 14 0.626408 1 Ca pz
23 0.412587 1 Ca py 30 0.397243 1 Ca pz
20 -0.355321 1 Ca py 33 -0.216819 1 Ca pz
26 -0.207080 1 Ca py 13 0.105191 1 Ca py
Vector 64 Occ=0.000000D+00 E= 4.115599D+00
MO Center= -3.6D-01, -3.0D-16, -8.7D-15, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.908080 1 Ca s 5 -3.287913 1 Ca s
22 2.692926 1 Ca px 19 -2.152785 1 Ca px
25 -1.718739 1 Ca px 40 -1.619839 1 Ca dxx
43 -1.440918 1 Ca dyy 45 -1.441104 1 Ca dzz
65 0.851670 2 O s 46 -0.633543 1 Ca dxx
Vector 65 Occ=0.000000D+00 E= 4.861785D+00
MO Center= 1.5D+00, -2.6D-17, 1.7D-18, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.511587 2 O py 55 -1.257639 2 O py
63 -0.882815 2 O py 67 0.359236 2 O py
60 -0.254437 2 O pz 56 0.211692 2 O pz
64 0.148600 2 O pz 41 0.085321 1 Ca dxy
32 -0.060723 1 Ca py 68 -0.060468 2 O pz
Vector 66 Occ=0.000000D+00 E= 4.922780D+00
MO Center= 1.5D+00, -9.1D-17, -5.7D-16, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.508277 2 O pz 56 -1.258849 2 O pz
64 -0.877496 2 O pz 68 0.357146 2 O pz
59 0.253880 2 O py 55 -0.211895 2 O py
63 -0.147704 2 O py 42 0.084056 1 Ca dxz
33 -0.060381 1 Ca pz 67 0.060116 2 O py
Vector 67 Occ=0.000000D+00 E= 5.025551D+00
MO Center= 1.5D+00, -4.5D-17, -8.0D-17, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.826715 1 Ca s 58 1.619216 2 O px
54 -1.282573 2 O px 62 -1.166734 2 O px
61 0.980902 2 O s 66 0.616064 2 O px
46 -0.537923 1 Ca dxx 65 -0.514543 2 O s
49 -0.389773 1 Ca dyy 51 -0.389286 1 Ca dzz
Vector 68 Occ=0.000000D+00 E= 6.503543D+00
MO Center= 1.5D+00, 2.8D-17, 1.5D-16, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.981950 2 O dyy 74 -0.849498 2 O dzz
73 -0.635531 2 O dyz 78 -0.460294 2 O dyy
80 0.383746 2 O dzz 79 0.292890 2 O dyz
6 0.189357 1 Ca s 69 -0.114103 2 O dxx
5 -0.097106 1 Ca s 40 -0.088045 1 Ca dxx
Vector 69 Occ=0.000000D+00 E= 6.508353D+00
MO Center= 1.5D+00, -5.9D-17, 5.2D-17, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.841568 2 O dyz 79 -0.848653 2 O dyz
72 0.319548 2 O dyy 74 -0.319484 2 O dzz
78 -0.147262 2 O dyy 80 0.147225 2 O dzz
50 0.053414 1 Ca dyz
Vector 70 Occ=0.000000D+00 E= 6.552682D+00
MO Center= 1.5D+00, -1.7D-17, 1.5D-17, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.931251 2 O dxy 76 -0.940553 2 O dxy
71 -0.325079 2 O dxz 77 0.158319 2 O dxz
47 -0.140432 1 Ca dxy 26 -0.098430 1 Ca py
23 0.096406 1 Ca py 41 -0.086573 1 Ca dxy
67 0.072365 2 O py 35 0.055600 1 Ca dxy
Vector 71 Occ=0.000000D+00 E= 6.610001D+00
MO Center= 1.5D+00, -6.4D-18, 1.8D-17, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.931274 2 O dxz 77 -0.937368 2 O dxz
70 0.325083 2 O dxy 76 -0.157783 2 O dxy
48 -0.138966 1 Ca dxz 27 -0.097263 1 Ca pz
24 0.094691 1 Ca pz 42 -0.086306 1 Ca dxz
68 0.071837 2 O pz 36 0.055266 1 Ca dxz
Vector 72 Occ=0.000000D+00 E= 6.827133D+00
MO Center= 1.5D+00, -5.1D-18, -1.1D-16, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.643431 1 Ca s 69 -1.140444 2 O dxx
5 -0.852713 1 Ca s 40 -0.777565 1 Ca dxx
74 0.677715 2 O dzz 61 0.672382 2 O s
75 0.584344 2 O dxx 80 -0.534901 2 O dzz
25 -0.496647 1 Ca px 72 0.485710 2 O dyy
Vector 73 Occ=0.000000D+00 E= 1.665680D+01
MO Center= -4.0D-01, -3.7D-17, -6.5D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 35.902447 1 Ca s 5 -9.811969 1 Ca s
40 -7.751688 1 Ca dxx 43 -7.624541 1 Ca dyy
45 -7.624482 1 Ca dzz 37 -6.888022 1 Ca dyy
39 -6.888082 1 Ca dzz 34 -6.833389 1 Ca dxx
3 -4.425523 1 Ca s 4 4.138277 1 Ca s
Vector 74 Occ=0.000000D+00 E= 1.713049D+01
MO Center= 1.4D+00, 5.2D-19, -3.4D-19, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.214418 1 Ca s 57 7.807285 2 O s
61 4.799287 2 O s 69 -3.216755 2 O dxx
72 -3.203571 2 O dyy 74 -3.206266 2 O dzz
5 -2.577184 1 Ca s 78 -2.420760 2 O dyy
80 -2.419334 2 O dzz 75 -2.377452 2 O dxx
Vector 75 Occ=0.000000D+00 E= 3.219429D+01
MO Center= -5.1D-01, -2.4D-17, 1.7D-15, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 94.586906 1 Ca s 34 -27.668161 1 Ca dxx
37 -27.737968 1 Ca dyy 39 -27.738008 1 Ca dzz
40 -19.254004 1 Ca dxx 43 -19.081115 1 Ca dyy
45 -19.081062 1 Ca dzz 4 -5.384903 1 Ca s
3 -3.870413 1 Ca s 7 3.405451 1 Ca s
Vector 76 Occ=0.000000D+00 E= 6.503788D+01
MO Center= 1.5D+00, 3.6D-19, 1.3D-17, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 5.272405 2 O s 61 4.460513 2 O s
53 -4.183741 2 O s 52 2.682690 2 O s
6 2.248066 1 Ca s 69 -2.180268 2 O dxx
72 -2.174919 2 O dyy 74 -2.174927 2 O dzz
78 -2.056184 2 O dyy 80 -2.056093 2 O dzz
Vector 77 Occ=0.000000D+00 E= 1.087606D+02
MO Center= -5.1D-01, -1.6D-18, 1.5D-17, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.103507 1 Ca py 13 -0.759721 1 Ca py
20 0.613433 1 Ca py 23 -0.442332 1 Ca py
26 0.193161 1 Ca py 11 -0.185626 1 Ca pz
14 0.127796 1 Ca pz 21 -0.103189 1 Ca pz
24 0.074407 1 Ca pz 29 -0.062666 1 Ca py
Vector 78 Occ=0.000000D+00 E= 1.087609D+02
MO Center= -5.1D-01, 2.2D-18, 3.0D-17, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.103507 1 Ca pz 14 -0.759725 1 Ca pz
21 0.613439 1 Ca pz 24 -0.442334 1 Ca pz
27 0.193159 1 Ca pz 10 0.185626 1 Ca py
13 -0.127797 1 Ca py 20 0.103190 1 Ca py
23 -0.074407 1 Ca py 30 -0.062667 1 Ca pz
Vector 79 Occ=0.000000D+00 E= 1.088823D+02
MO Center= -5.1D-01, -4.0D-21, 1.5D-17, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.119439 1 Ca px 12 -0.773860 1 Ca px
19 0.639939 1 Ca px 6 -0.516379 1 Ca s
22 -0.494427 1 Ca px 25 0.267810 1 Ca px
65 -0.160271 2 O s 40 0.123822 1 Ca dxx
37 0.117595 1 Ca dyy 39 0.117594 1 Ca dzz
Vector 80 Occ=0.000000D+00 E= 3.397429D+02
MO Center= -5.1D-01, -8.8D-20, 1.5D-16, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 22.746415 1 Ca s 34 -7.231292 1 Ca dxx
37 -7.244264 1 Ca dyy 39 -7.244265 1 Ca dzz
40 -4.567939 1 Ca dxx 43 -4.535285 1 Ca dyy
45 -4.535284 1 Ca dzz 4 -2.737799 1 Ca s
5 2.485806 1 Ca s 2 -2.028905 1 Ca s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.469610D+02
MO Center= -5.1D-01, 2.0D-20, 1.5D-17, r^2= 2.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.684975 1 Ca s 1 0.384341 1 Ca s
3 0.033411 1 Ca s 6 0.026607 1 Ca s
Vector 2 Occ=1.000000D+00 E=-1.977856D+01
MO Center= 1.5D+00, -3.6D-18, -6.7D-18, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.554081 2 O s 53 0.464149 2 O s
Vector 3 Occ=1.000000D+00 E=-1.606959D+01
MO Center= -5.1D-01, 1.1D-16, 2.6D-16, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.569872 1 Ca s 3 0.526425 1 Ca s
2 -0.341119 1 Ca s 1 -0.121094 1 Ca s
6 -0.098909 1 Ca s 5 0.090318 1 Ca s
Vector 4 Occ=1.000000D+00 E=-1.318395D+01
MO Center= -5.1D-01, -1.5D-16, 4.7D-17, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.904738 1 Ca py 14 -0.152261 1 Ca pz
10 0.094983 1 Ca py 20 0.076188 1 Ca py
Vector 5 Occ=1.000000D+00 E=-1.318353D+01
MO Center= -5.1D-01, -3.3D-17, -2.0D-16, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.904760 1 Ca pz 13 0.152265 1 Ca py
11 0.094988 1 Ca pz 21 0.076133 1 Ca pz
Vector 6 Occ=1.000000D+00 E=-1.318287D+01
MO Center= -5.1D-01, 2.0D-17, -1.4D-17, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.917542 1 Ca px 9 0.096337 1 Ca px
19 0.077180 1 Ca px
Vector 7 Occ=1.000000D+00 E=-2.174699D+00
MO Center= -5.2D-01, 2.6D-15, -1.8D-15, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.597636 1 Ca s 6 0.590810 1 Ca s
4 -0.468188 1 Ca s 3 -0.266816 1 Ca s
2 0.127311 1 Ca s 1 0.042428 1 Ca s
43 0.028097 1 Ca dyy 45 0.027162 1 Ca dzz
Vector 8 Occ=1.000000D+00 E=-1.416445D+00
MO Center= -4.3D-01, -1.3D-15, 3.8D-16, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.573659 1 Ca px 12 -0.323234 1 Ca px
25 0.277873 1 Ca px 19 0.273887 1 Ca px
57 0.097175 2 O s 61 0.052731 2 O s
53 -0.032876 2 O s 58 -0.031219 2 O px
9 -0.031058 1 Ca px
Vector 9 Occ=1.000000D+00 E=-1.412645D+00
MO Center= -5.1D-01, -3.3D-15, 6.0D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.589488 1 Ca py 13 -0.328774 1 Ca py
26 0.279762 1 Ca py 20 0.277281 1 Ca py
24 -0.099202 1 Ca pz 14 0.055328 1 Ca pz
27 -0.047081 1 Ca pz 21 -0.046663 1 Ca pz
10 -0.031591 1 Ca py
Vector 10 Occ=1.000000D+00 E=-1.411285D+00
MO Center= -5.1D-01, 2.7D-16, 2.9D-15, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.589685 1 Ca pz 14 -0.328935 1 Ca pz
27 0.279046 1 Ca pz 21 0.277645 1 Ca pz
23 0.099237 1 Ca py 13 -0.055356 1 Ca py
26 0.046959 1 Ca py 20 0.046724 1 Ca py
11 -0.031607 1 Ca pz
Vector 11 Occ=1.000000D+00 E=-1.093667D+00
MO Center= 1.3D+00, -2.8D-16, -2.1D-16, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.558591 2 O s 61 0.470827 2 O s
53 -0.190782 2 O s 22 -0.157594 1 Ca px
52 -0.123225 2 O s 12 0.084846 1 Ca px
6 -0.080839 1 Ca s 19 -0.076500 1 Ca px
7 0.068315 1 Ca s 25 -0.068163 1 Ca px
Vector 12 Occ=1.000000D+00 E=-5.272773D-01
MO Center= 1.3D+00, -1.4D-15, 4.6D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.431382 2 O px 58 0.407375 2 O px
7 -0.317698 1 Ca s 54 0.280460 2 O px
65 0.228343 2 O s 6 0.169431 1 Ca s
40 -0.122713 1 Ca dxx 57 0.114404 2 O s
28 -0.109137 1 Ca px 22 0.107325 1 Ca px
Vector 13 Occ=1.000000D+00 E=-5.149534D-01
MO Center= 1.3D+00, -4.0D-16, -3.7D-15, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.410878 2 O pz 60 0.395875 2 O pz
56 0.274267 2 O pz 48 0.190641 1 Ca dxz
42 0.128785 1 Ca dxz 36 0.112285 1 Ca dxz
63 0.069170 2 O py 59 0.066652 2 O py
30 0.065950 1 Ca pz 24 -0.063180 1 Ca pz
Vector 14 Occ=0.000000D+00 E=-2.603019D-01
MO Center= 1.0D+00, 4.2D-13, -7.0D-14, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.452330 1 Ca dxy 63 0.294430 2 O py
59 0.285361 2 O py 41 0.243731 1 Ca dxy
35 0.241872 1 Ca dxy 55 0.193932 2 O py
29 0.176870 1 Ca py 67 0.172093 2 O py
48 -0.076166 1 Ca dxz 23 -0.074719 1 Ca py
Vector 15 Occ=0.000000D+00 E=-2.589377D-01
MO Center= -1.1D+00, -4.1D-13, 1.5D-13, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.563583 1 Ca s 8 0.383055 1 Ca s
28 -0.307075 1 Ca px 6 -0.249055 1 Ca s
5 -0.206832 1 Ca s 49 0.156418 1 Ca dyy
4 0.124648 1 Ca s 46 -0.094042 1 Ca dxx
22 0.081079 1 Ca px 40 -0.078874 1 Ca dxx
Vector 16 Occ=0.000000D+00 E=-1.856936D-01
MO Center= -1.0D+00, -3.6D-14, 1.1D-14, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.795786 1 Ca py 47 -0.533778 1 Ca dxy
35 -0.259635 1 Ca dxy 41 -0.245984 1 Ca dxy
32 0.201640 1 Ca py 23 -0.158291 1 Ca py
30 -0.134188 1 Ca pz 67 -0.100047 2 O py
48 0.090019 1 Ca dxz 13 0.068949 1 Ca py
Vector 17 Occ=0.000000D+00 E=-1.835586D-01
MO Center= -1.1D+00, -1.6D-14, -8.7D-14, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.738760 1 Ca pz 48 -0.591077 1 Ca dxz
36 -0.285316 1 Ca dxz 42 -0.265950 1 Ca dxz
33 0.245818 1 Ca pz 24 -0.152440 1 Ca pz
29 0.124599 1 Ca py 68 -0.113082 2 O pz
47 -0.099678 1 Ca dxy 64 0.071555 2 O pz
Vector 18 Occ=0.000000D+00 E=-1.787116D-01
MO Center= -8.2D-01, 4.9D-14, 3.4D-16, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.596263 1 Ca px 49 0.512741 1 Ca dyy
65 -0.371351 2 O s 51 -0.314465 1 Ca dzz
7 0.300538 1 Ca s 50 -0.287792 1 Ca dyz
37 0.259798 1 Ca dyy 43 0.234917 1 Ca dyy
46 -0.199456 1 Ca dxx 45 -0.163241 1 Ca dzz
Vector 19 Occ=0.000000D+00 E=-1.735542D-01
MO Center= -5.1D-01, 1.6D-15, -1.0D-14, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.043084 1 Ca dyz 38 0.545639 1 Ca dyz
44 0.528884 1 Ca dyz 49 0.181097 1 Ca dyy
51 -0.180765 1 Ca dzz 37 0.094739 1 Ca dyy
39 -0.094527 1 Ca dzz 43 0.091782 1 Ca dyy
45 -0.091643 1 Ca dzz
Vector 20 Occ=0.000000D+00 E=-1.687217D-01
MO Center= -8.6D-01, 8.7D-15, 1.9D-14, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.685076 1 Ca px 7 0.567935 1 Ca s
65 -0.544141 2 O s 51 0.419514 1 Ca dzz
46 -0.337451 1 Ca dxx 39 0.245815 1 Ca dzz
61 0.241696 2 O s 49 -0.221571 1 Ca dyy
45 0.220243 1 Ca dzz 50 0.221308 1 Ca dyz
Vector 21 Occ=0.000000D+00 E=-1.164210D-01
MO Center= -2.1D-01, 2.7D-15, 2.4D-14, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.918151 1 Ca dxz 36 0.521390 1 Ca dxz
42 0.507004 1 Ca dxz 33 0.447433 1 Ca pz
30 0.307917 1 Ca pz 64 -0.227435 2 O pz
68 -0.174453 2 O pz 47 0.154596 1 Ca dxy
60 -0.149604 2 O pz 56 -0.107666 2 O pz
Vector 22 Occ=0.000000D+00 E=-9.403948D-02
MO Center= 1.7D-02, -2.3D-12, 3.9D-13, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.897133 1 Ca dxy 32 0.470172 1 Ca py
35 0.471843 1 Ca dxy 41 0.442165 1 Ca dxy
63 -0.320561 2 O py 67 -0.306592 2 O py
29 0.219852 1 Ca py 59 -0.217009 2 O py
55 -0.152040 2 O py 48 -0.151047 1 Ca dxz
Vector 23 Occ=0.000000D+00 E=-9.046455D-02
MO Center= -6.2D-01, 2.3D-12, -4.0D-13, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.153470 1 Ca s 15 -0.827731 1 Ca s
8 -0.710587 1 Ca s 28 -0.425830 1 Ca px
65 0.293880 2 O s 46 -0.213614 1 Ca dxx
5 -0.169175 1 Ca s 40 -0.124422 1 Ca dxx
34 -0.087447 1 Ca dxx 16 0.084073 1 Ca px
Vector 24 Occ=0.000000D+00 E=-8.218073D-02
MO Center= -1.0D+00, 4.5D-15, -5.9D-15, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.783072 1 Ca px 46 0.408316 1 Ca dxx
61 -0.329292 2 O s 8 0.306330 1 Ca s
16 0.273833 1 Ca px 15 -0.223778 1 Ca s
65 -0.186081 2 O s 34 0.163544 1 Ca dxx
7 0.161967 1 Ca s 40 0.152055 1 Ca dxx
Vector 25 Occ=0.000000D+00 E=-6.239757D-02
MO Center= -4.2D-01, -2.7D-16, 3.6D-15, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.848459 1 Ca pz 30 -0.711045 1 Ca pz
33 0.211448 1 Ca pz 48 -0.183604 1 Ca dxz
17 0.133361 1 Ca py 42 -0.129950 1 Ca dxz
36 -0.129041 1 Ca dxz 68 0.113799 2 O pz
29 -0.112158 1 Ca py 24 0.091920 1 Ca pz
Vector 26 Occ=0.000000D+00 E=-6.136073D-02
MO Center= -3.2D-01, -8.1D-14, 1.2D-14, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.859061 1 Ca py 29 -0.714859 1 Ca py
47 -0.299296 1 Ca dxy 67 0.183543 2 O py
35 -0.167730 1 Ca dxy 41 -0.157510 1 Ca dxy
32 0.156019 1 Ca py 18 -0.135731 1 Ca pz
63 0.115221 2 O py 30 0.112519 1 Ca pz
Vector 27 Occ=0.000000D+00 E=-3.979076D-02
MO Center= 3.6D-01, -1.2D-14, 9.3D-15, r^2= 6.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.541750 1 Ca px 31 -1.374671 1 Ca px
7 -0.462140 1 Ca s 61 0.285002 2 O s
46 -0.273286 1 Ca dxx 65 0.247704 2 O s
15 0.217382 1 Ca s 51 0.144084 1 Ca dzz
49 0.142532 1 Ca dyy 62 -0.120519 2 O px
Vector 28 Occ=0.000000D+00 E=-2.863456D-02
MO Center= -1.2D+00, 6.4D-13, -3.0D-13, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.469746 1 Ca s 7 -2.869738 1 Ca s
15 -1.578143 1 Ca s 28 0.845937 1 Ca px
65 -0.644165 2 O s 31 -0.606233 1 Ca px
46 0.427456 1 Ca dxx 5 0.385027 1 Ca s
16 0.294761 1 Ca px 40 0.266506 1 Ca dxx
Vector 29 Occ=0.000000D+00 E=-1.963669D-02
MO Center= -4.2D-01, 2.7D-14, 1.7D-13, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.093809 1 Ca pz 18 -1.495700 1 Ca pz
30 -1.176199 1 Ca pz 32 0.325493 1 Ca py
17 -0.232781 1 Ca py 29 -0.182771 1 Ca py
24 0.117045 1 Ca pz 68 0.110281 2 O pz
48 -0.102475 1 Ca dxz 42 -0.094612 1 Ca dxz
Vector 30 Occ=0.000000D+00 E=-1.923732D-02
MO Center= -3.8D-01, -5.9D-13, 9.2D-14, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.094981 1 Ca py 17 -1.488537 1 Ca py
29 -1.175505 1 Ca py 33 -0.325777 1 Ca pz
18 0.231212 1 Ca pz 30 0.182863 1 Ca pz
67 0.154287 2 O py 47 -0.145058 1 Ca dxy
23 0.111143 1 Ca py 35 -0.089713 1 Ca dxy
Vector 31 Occ=0.000000D+00 E= 3.710030D-02
MO Center= 2.5D-01, -4.4D-15, -1.3D-14, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.392780 1 Ca s 28 2.848742 1 Ca px
31 -1.912103 1 Ca px 65 -1.711589 2 O s
8 -1.502072 1 Ca s 66 1.033626 2 O px
61 -0.924771 2 O s 16 0.884522 1 Ca px
46 0.797317 1 Ca dxx 15 0.372814 1 Ca s
Vector 32 Occ=0.000000D+00 E= 7.317208D-02
MO Center= 1.4D+00, -1.7D-14, 2.8D-15, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.538139 2 O py 63 -0.666763 2 O py
29 -0.414400 1 Ca py 32 -0.338322 1 Ca py
68 -0.258103 2 O pz 41 -0.210242 1 Ca dxy
35 -0.173523 1 Ca dxy 59 -0.155798 2 O py
55 -0.150931 2 O py 47 -0.145449 1 Ca dxy
Vector 33 Occ=0.000000D+00 E= 8.278016D-02
MO Center= 7.6D-01, -4.0D-14, -3.0D-13, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 5.707582 2 O s 7 -3.627767 1 Ca s
28 -2.514487 1 Ca px 61 -2.518113 2 O s
66 -1.221591 2 O px 6 -0.366682 1 Ca s
49 0.358592 1 Ca dyy 51 0.344133 1 Ca dzz
8 -0.335972 1 Ca s 57 0.294181 2 O s
Vector 34 Occ=0.000000D+00 E= 8.487783D-02
MO Center= 1.5D+00, 5.1D-14, 3.0D-13, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.573254 2 O pz 64 -0.564946 2 O pz
30 -0.461750 1 Ca pz 33 -0.304950 1 Ca pz
67 0.264039 2 O py 42 -0.217611 1 Ca dxz
48 -0.203567 1 Ca dxz 36 -0.196178 1 Ca dxz
18 0.121074 1 Ca pz 56 -0.113640 2 O pz
Vector 35 Occ=0.000000D+00 E= 1.352038D-01
MO Center= 1.7D+00, 9.7D-17, -3.2D-16, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 4.092384 2 O s 66 -3.287956 2 O px
7 -2.492563 1 Ca s 28 -2.430269 1 Ca px
61 -1.523292 2 O s 31 0.942026 1 Ca px
62 0.646345 2 O px 51 -0.542164 1 Ca dzz
49 -0.490052 1 Ca dyy 46 -0.390279 1 Ca dxx
Vector 36 Occ=0.000000D+00 E= 2.271097D-01
MO Center= -5.0D-01, -2.6D-15, -4.4D-15, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.842480 1 Ca dyy 51 -0.574997 1 Ca dzz
50 -0.497050 1 Ca dyz 45 0.492035 1 Ca dzz
43 -0.436226 1 Ca dyy 7 -0.338632 1 Ca s
39 0.338851 1 Ca dzz 37 -0.333819 1 Ca dyy
44 0.325496 1 Ca dyz 38 0.235838 1 Ca dyz
Vector 37 Occ=0.000000D+00 E= 2.286201D-01
MO Center= -5.1D-01, 1.6D-15, -4.7D-16, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.423697 1 Ca dyz 44 -0.927955 1 Ca dyz
38 -0.672709 1 Ca dyz 49 0.250072 1 Ca dyy
51 -0.249084 1 Ca dzz 43 -0.162542 1 Ca dyy
45 0.162811 1 Ca dzz 37 -0.117924 1 Ca dyy
39 0.117970 1 Ca dzz
Vector 38 Occ=0.000000D+00 E= 2.929858D-01
MO Center= -3.1D-01, 1.9D-15, -4.0D-16, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.027868 1 Ca dxy 41 -0.925674 1 Ca dxy
67 -0.766594 2 O py 35 -0.656719 1 Ca dxy
29 0.441236 1 Ca py 48 -0.341155 1 Ca dxz
42 0.155731 1 Ca dxz 68 0.128970 2 O pz
36 0.110485 1 Ca dxz 63 -0.091315 2 O py
Vector 39 Occ=0.000000D+00 E= 3.066376D-01
MO Center= -2.9D-01, -1.7D-16, -1.3D-15, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.046243 1 Ca dxz 42 -0.903569 1 Ca dxz
68 -0.767950 2 O pz 36 -0.651520 1 Ca dxz
30 0.466361 1 Ca pz 47 0.344252 1 Ca dxy
41 -0.152011 1 Ca dxy 67 -0.129194 2 O py
35 -0.109606 1 Ca dxy 64 -0.095944 2 O pz
Vector 40 Occ=0.000000D+00 E= 3.333867D-01
MO Center= -1.1D+00, -2.0D-15, -2.5D-16, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 5.162433 2 O s 28 -3.941323 1 Ca px
46 -2.872685 1 Ca dxx 66 -2.094282 2 O px
7 -1.341038 1 Ca s 6 1.070571 1 Ca s
31 0.954758 1 Ca px 8 -0.784491 1 Ca s
45 -0.744262 1 Ca dzz 43 -0.740116 1 Ca dyy
Vector 41 Occ=0.000000D+00 E= 5.372654D-01
MO Center= -3.1D-01, 6.2D-13, -7.7D-13, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 27.756035 1 Ca s 49 -7.837452 1 Ca dyy
51 -7.859490 1 Ca dzz 46 -7.284211 1 Ca dxx
8 -6.470887 1 Ca s 5 -4.518715 1 Ca s
6 4.526377 1 Ca s 40 -3.708364 1 Ca dxx
43 -3.708523 1 Ca dyy 45 -3.701493 1 Ca dzz
Vector 42 Occ=0.000000D+00 E= 5.415773D-01
MO Center= -5.0D-01, -7.1D-13, 1.2D-13, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.847359 1 Ca py 23 -1.221584 1 Ca py
29 -1.119730 1 Ca py 32 0.685984 1 Ca py
27 -0.311384 1 Ca pz 17 -0.293313 1 Ca py
13 0.207969 1 Ca py 24 0.205905 1 Ca pz
30 0.188735 1 Ca pz 33 -0.115627 1 Ca pz
Vector 43 Occ=0.000000D+00 E= 5.449950D-01
MO Center= -5.0D-01, 1.0D-13, 6.2D-13, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.845661 1 Ca pz 24 -1.218275 1 Ca pz
30 -1.122585 1 Ca pz 33 0.692182 1 Ca pz
26 0.311098 1 Ca py 18 -0.295778 1 Ca pz
14 0.207160 1 Ca pz 23 -0.205349 1 Ca py
29 -0.189221 1 Ca py 48 -0.121248 1 Ca dxz
Vector 44 Occ=0.000000D+00 E= 7.245090D-01
MO Center= -6.0D-01, -3.3D-16, 1.5D-15, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 3.915738 2 O s 7 -2.608856 1 Ca s
25 -2.181273 1 Ca px 6 -1.941170 1 Ca s
28 -1.864271 1 Ca px 46 -1.777916 1 Ca dxx
66 -1.677080 2 O px 22 1.280995 1 Ca px
40 0.648776 1 Ca dxx 5 0.575078 1 Ca s
Vector 45 Occ=0.000000D+00 E= 7.611100D-01
MO Center= -9.2D-03, -5.9D-15, 2.4D-14, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.127964 1 Ca s 61 -2.739746 2 O s
5 -2.537738 1 Ca s 7 2.480502 1 Ca s
43 -2.478226 1 Ca dyy 45 -2.479188 1 Ca dzz
40 -2.247004 1 Ca dxx 8 -1.651002 1 Ca s
65 1.383629 2 O s 57 0.991353 2 O s
Vector 46 Occ=0.000000D+00 E= 8.527242D-01
MO Center= 1.5D+00, -2.2D-15, 2.5D-15, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 6.529232 2 O s 65 -3.730683 2 O s
6 2.628480 1 Ca s 57 -2.324854 2 O s
7 2.208791 1 Ca s 75 -1.220805 2 O dxx
78 -1.121498 2 O dyy 80 -1.126490 2 O dzz
40 -0.989542 1 Ca dxx 5 -0.977412 1 Ca s
Vector 47 Occ=0.000000D+00 E= 9.569469D-01
MO Center= 1.4D+00, 2.5D-15, -5.7D-16, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.642807 2 O py 59 -0.902942 2 O py
67 -0.838536 2 O py 64 -0.262654 2 O pz
55 -0.259183 2 O py 26 -0.203580 1 Ca py
35 -0.167644 1 Ca dxy 29 0.146866 1 Ca py
60 0.144826 2 O pz 68 0.134141 2 O pz
Vector 48 Occ=0.000000D+00 E= 9.585960D-01
MO Center= 1.4D+00, -3.4D-16, -2.0D-15, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.663093 2 O pz 60 -0.860543 2 O pz
68 -0.839636 2 O pz 63 0.266244 2 O py
56 -0.260171 2 O pz 27 -0.213497 1 Ca pz
36 -0.172458 1 Ca dxz 48 -0.153430 1 Ca dxz
30 0.142727 1 Ca pz 59 -0.137308 2 O py
Vector 49 Occ=0.000000D+00 E= 1.114295D+00
MO Center= 1.4D+00, 7.8D-16, 1.5D-15, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 8.312905 1 Ca s 6 3.688020 1 Ca s
61 2.474959 2 O s 5 -2.125725 1 Ca s
46 -2.084798 1 Ca dxx 62 -2.070256 2 O px
65 -1.985036 2 O s 40 -1.961970 1 Ca dxx
49 -1.855508 1 Ca dyy 51 -1.862684 1 Ca dzz
Vector 50 Occ=0.000000D+00 E= 1.406768D+00
MO Center= 1.5D+00, 8.7D-17, 3.3D-16, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.644166 2 O dyz 78 0.285084 2 O dyy
80 -0.285116 2 O dzz 50 -0.147949 1 Ca dyz
38 0.034389 1 Ca dyz 49 -0.025660 1 Ca dyy
51 0.025649 1 Ca dzz
Vector 51 Occ=0.000000D+00 E= 1.417987D+00
MO Center= 1.5D+00, 1.0D-17, -1.6D-17, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -0.846169 2 O dzz 78 0.799919 2 O dyy
79 -0.570874 2 O dyz 6 0.129672 1 Ca s
49 -0.091859 1 Ca dyy 7 0.076436 1 Ca s
5 -0.059501 1 Ca s 51 0.055940 1 Ca dzz
45 -0.053947 1 Ca dzz 50 0.051258 1 Ca dyz
Vector 52 Occ=0.000000D+00 E= 1.441838D+00
MO Center= 1.3D+00, -4.9D-17, -4.3D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.714340 2 O dxy 47 0.627248 1 Ca dxy
35 0.443025 1 Ca dxy 41 -0.439713 1 Ca dxy
67 -0.326823 2 O py 77 -0.286865 2 O dxz
26 0.234303 1 Ca py 23 -0.131537 1 Ca py
29 0.120355 1 Ca py 48 -0.104949 1 Ca dxz
Vector 53 Occ=0.000000D+00 E= 1.445856D+00
MO Center= 1.3D+00, 2.9D-17, 3.2D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.713674 2 O dxz 48 0.639903 1 Ca dxz
36 0.444037 1 Ca dxz 42 -0.442051 1 Ca dxz
68 -0.335114 2 O pz 76 0.286753 2 O dxy
27 0.235540 1 Ca pz 24 -0.132412 1 Ca pz
30 0.126374 1 Ca pz 47 0.107086 1 Ca dxy
Vector 54 Occ=0.000000D+00 E= 1.637111D+00
MO Center= 5.4D-01, -4.6D-17, 6.7D-17, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.400192 1 Ca s 65 2.341904 2 O s
7 -1.612615 1 Ca s 28 -1.224486 1 Ca px
25 -1.049033 1 Ca px 43 -1.041928 1 Ca dyy
45 -1.027444 1 Ca dzz 5 -0.924591 1 Ca s
34 -0.890031 1 Ca dxx 66 -0.875115 2 O px
Vector 55 Occ=0.000000D+00 E= 1.880673D+00
MO Center= -5.1D-01, -6.1D-16, -3.0D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -2.130476 1 Ca dyz 38 1.950851 1 Ca dyz
50 0.669197 1 Ca dyz 45 -0.415978 1 Ca dzz
43 0.404579 1 Ca dyy 37 -0.375538 1 Ca dyy
39 0.375923 1 Ca dzz 51 0.137171 1 Ca dzz
49 -0.120270 1 Ca dyy 79 -0.038373 2 O dyz
Vector 56 Occ=0.000000D+00 E= 1.880712D+00
MO Center= -5.1D-01, 5.0D-16, -2.1D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.071908 1 Ca dzz 43 -1.058467 1 Ca dyy
37 0.975177 1 Ca dyy 39 -0.975633 1 Ca dzz
44 -0.820767 1 Ca dyz 38 0.751499 1 Ca dyz
51 -0.344455 1 Ca dzz 49 0.324430 1 Ca dyy
50 0.258002 1 Ca dyz 7 0.036929 1 Ca s
Vector 57 Occ=0.000000D+00 E= 1.959699D+00
MO Center= -3.7D-01, 9.8D-17, 4.4D-18, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.277693 1 Ca dxy 35 -2.012278 1 Ca dxy
47 -0.785968 1 Ca dxy 76 0.416797 2 O dxy
42 -0.385059 1 Ca dxz 36 0.340185 1 Ca dxz
67 0.245560 2 O py 63 -0.141254 2 O py
48 0.132877 1 Ca dxz 29 -0.120858 1 Ca py
Vector 58 Occ=0.000000D+00 E= 1.965318D+00
MO Center= -3.7D-01, -4.5D-17, -5.0D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.280252 1 Ca dxz 36 -2.009568 1 Ca dxz
48 -0.792329 1 Ca dxz 77 0.417647 2 O dxz
41 0.385489 1 Ca dxy 35 -0.339733 1 Ca dxy
68 0.245417 2 O pz 64 -0.140863 2 O pz
47 -0.133944 1 Ca dxy 30 -0.125986 1 Ca pz
Vector 59 Occ=0.000000D+00 E= 2.381510D+00
MO Center= 1.0D-01, -1.1D-16, 1.0D-16, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.599634 1 Ca s 61 2.367270 2 O s
40 -2.151176 1 Ca dxx 65 -1.564088 2 O s
62 -1.084299 2 O px 25 -1.031933 1 Ca px
34 0.988740 1 Ca dxx 28 0.853683 1 Ca px
6 0.845316 1 Ca s 78 -0.826154 2 O dyy
Vector 60 Occ=0.000000D+00 E= 2.848282D+00
MO Center= 1.5D+00, -3.9D-17, 7.9D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 6.934953 2 O s 65 -2.311696 2 O s
78 -2.302405 2 O dyy 80 -2.299077 2 O dzz
75 -2.248956 2 O dxx 7 0.928894 1 Ca s
57 -0.739212 2 O s 66 0.471109 2 O px
53 -0.384629 2 O s 28 0.359258 1 Ca px
Vector 61 Occ=0.000000D+00 E= 3.867130D+00
MO Center= -6.3D-01, 2.8D-14, 2.8D-13, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 24.916650 1 Ca s 5 -13.484584 1 Ca s
40 -6.223265 1 Ca dxx 43 -5.887731 1 Ca dyy
45 -5.888670 1 Ca dzz 7 3.097908 1 Ca s
37 -1.688485 1 Ca dyy 39 -1.687891 1 Ca dzz
4 1.572660 1 Ca s 34 -1.519493 1 Ca dxx
Vector 62 Occ=0.000000D+00 E= 3.962430D+00
MO Center= -5.1D-01, 1.6D-14, -2.7D-15, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.457398 1 Ca py 20 -2.116480 1 Ca py
26 -1.233531 1 Ca py 13 0.626650 1 Ca py
24 -0.409356 1 Ca pz 29 0.398139 1 Ca py
21 0.352565 1 Ca pz 32 -0.217022 1 Ca py
27 0.205483 1 Ca pz 14 -0.104388 1 Ca pz
Vector 63 Occ=0.000000D+00 E= 3.964846D+00
MO Center= -5.1D-01, -4.3D-14, -2.6D-13, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.457793 1 Ca pz 21 -2.116374 1 Ca pz
27 -1.233860 1 Ca pz 14 0.626501 1 Ca pz
23 0.409422 1 Ca py 30 0.397464 1 Ca pz
20 -0.352548 1 Ca py 33 -0.216907 1 Ca pz
26 -0.205537 1 Ca py 13 0.104363 1 Ca py
Vector 64 Occ=0.000000D+00 E= 4.116289D+00
MO Center= -3.5D-01, -9.3D-16, -9.9D-15, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.954046 1 Ca s 5 -3.308294 1 Ca s
22 2.691545 1 Ca px 19 -2.152015 1 Ca px
25 -1.715535 1 Ca px 40 -1.628847 1 Ca dxx
43 -1.452056 1 Ca dyy 45 -1.452416 1 Ca dzz
65 0.849012 2 O s 46 -0.634336 1 Ca dxx
Vector 65 Occ=0.000000D+00 E= 4.943678D+00
MO Center= 1.5D+00, -1.3D-16, -6.0D-16, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.501993 2 O pz 56 -1.259676 2 O pz
64 -0.869276 2 O pz 68 0.353639 2 O pz
59 0.260181 2 O py 55 -0.218288 2 O py
63 -0.150540 2 O py 42 0.082562 1 Ca dxz
67 0.061249 2 O py 33 -0.060025 1 Ca pz
Vector 66 Occ=0.000000D+00 E= 4.950200D+00
MO Center= 1.5D+00, 1.5D-16, -5.7D-17, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.486954 2 O py 55 -1.265462 2 O py
63 -0.852264 2 O py 67 0.347901 2 O py
60 -0.257710 2 O pz 56 0.219240 2 O pz
64 0.147749 2 O pz 41 0.079772 1 Ca dxy
68 -0.060306 2 O pz 32 -0.059251 1 Ca py
Vector 67 Occ=0.000000D+00 E= 5.037593D+00
MO Center= 1.5D+00, 3.8D-17, -2.5D-17, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.803203 1 Ca s 58 1.614100 2 O px
54 -1.284693 2 O px 62 -1.157138 2 O px
61 0.948835 2 O s 66 0.606941 2 O px
46 -0.534000 1 Ca dxx 65 -0.496330 2 O s
49 -0.385179 1 Ca dyy 51 -0.385549 1 Ca dzz
Vector 68 Occ=0.000000D+00 E= 6.653174D+00
MO Center= 1.5D+00, -6.2D-17, 5.2D-17, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.773633 2 O dyz 79 -0.810952 2 O dyz
74 -0.410554 2 O dzz 72 0.397865 2 O dyy
80 0.187999 2 O dzz 78 -0.181097 2 O dyy
50 0.050892 1 Ca dyz
Vector 69 Occ=0.000000D+00 E= 6.655379D+00
MO Center= 1.5D+00, 7.1D-17, 2.8D-16, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.948562 2 O dzz 72 -0.814348 2 O dyy
73 0.805793 2 O dyz 80 -0.437124 2 O dzz
79 -0.366639 2 O dyz 78 0.363831 2 O dyy
6 0.177656 1 Ca s 69 -0.115406 2 O dxx
5 -0.089197 1 Ca s 40 -0.083219 1 Ca dxx
Vector 70 Occ=0.000000D+00 E= 6.657797D+00
MO Center= 1.5D+00, -1.8D-17, -1.1D-16, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.930892 2 O dxz 77 -0.932266 2 O dxz
70 0.327577 2 O dxy 76 -0.158161 2 O dxy
48 -0.138570 1 Ca dxz 27 -0.096488 1 Ca pz
24 0.093689 1 Ca pz 42 -0.085569 1 Ca dxz
68 0.071516 2 O pz 36 0.054785 1 Ca dxz
Vector 71 Occ=0.000000D+00 E= 6.696427D+00
MO Center= 1.5D+00, -9.2D-19, 1.3D-17, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.930881 2 O dxy 76 -0.932266 2 O dxy
71 -0.327575 2 O dxz 77 0.158158 2 O dxz
47 -0.138682 1 Ca dxy 26 -0.096374 1 Ca py
23 0.093312 1 Ca py 41 -0.085650 1 Ca dxy
67 0.070678 2 O py 35 0.054704 1 Ca dxy
Vector 72 Occ=0.000000D+00 E= 6.908176D+00
MO Center= 1.5D+00, -2.0D-17, -9.3D-17, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.613774 1 Ca s 69 -1.147284 2 O dxx
5 -0.836714 1 Ca s 40 -0.766506 1 Ca dxx
61 0.712984 2 O s 72 0.672416 2 O dyy
75 0.561994 2 O dxx 78 -0.548166 2 O dyy
25 -0.492615 1 Ca px 74 0.477419 2 O dzz
Vector 73 Occ=0.000000D+00 E= 1.666015D+01
MO Center= -4.2D-01, -1.5D-16, -5.5D-16, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 36.156237 1 Ca s 5 -9.890287 1 Ca s
40 -7.807751 1 Ca dxx 43 -7.679781 1 Ca dyy
45 -7.679822 1 Ca dzz 37 -6.933743 1 Ca dyy
39 -6.933751 1 Ca dzz 34 -6.879070 1 Ca dxx
3 -4.457476 1 Ca s 4 4.170516 1 Ca s
Vector 74 Occ=0.000000D+00 E= 1.720258D+01
MO Center= 1.4D+00, -7.4D-18, 1.7D-17, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 7.855737 2 O s 6 7.040015 1 Ca s
61 4.821870 2 O s 69 -3.234537 2 O dxx
72 -3.228243 2 O dyy 74 -3.224953 2 O dzz
78 -2.430013 2 O dyy 80 -2.431330 2 O dzz
75 -2.393974 2 O dxx 5 -2.256316 1 Ca s
Vector 75 Occ=0.000000D+00 E= 3.219424D+01
MO Center= -5.1D-01, -2.2D-16, 2.0D-15, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 94.582931 1 Ca s 34 -27.667707 1 Ca dxx
37 -27.737437 1 Ca dyy 39 -27.737454 1 Ca dzz
40 -19.253039 1 Ca dxx 43 -19.080251 1 Ca dyy
45 -19.080273 1 Ca dzz 4 -5.385233 1 Ca s
3 -3.870136 1 Ca s 7 3.406295 1 Ca s
Vector 76 Occ=0.000000D+00 E= 6.507762D+01
MO Center= 1.5D+00, -4.5D-19, 1.4D-17, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 5.281232 2 O s 61 4.469730 2 O s
53 -4.186240 2 O s 52 2.682581 2 O s
6 2.249077 1 Ca s 69 -2.184221 2 O dxx
72 -2.178527 2 O dyy 74 -2.178851 2 O dzz
78 -2.060065 2 O dyy 80 -2.059829 2 O dzz
Vector 77 Occ=0.000000D+00 E= 1.087608D+02
MO Center= -5.1D-01, 2.4D-18, 3.1D-17, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.103159 1 Ca pz 14 -0.759485 1 Ca pz
21 0.613245 1 Ca pz 24 -0.442196 1 Ca pz
27 0.193100 1 Ca pz 10 0.187681 1 Ca py
13 -0.129211 1 Ca py 20 0.104331 1 Ca py
23 -0.075231 1 Ca py 30 -0.062648 1 Ca pz
Vector 78 Occ=0.000000D+00 E= 1.087609D+02
MO Center= -5.1D-01, -1.2D-17, 1.7D-17, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.103160 1 Ca py 13 -0.759479 1 Ca py
20 0.613235 1 Ca py 23 -0.442187 1 Ca py
26 0.193096 1 Ca py 11 -0.187681 1 Ca pz
14 0.129210 1 Ca pz 21 -0.104330 1 Ca pz
24 0.075229 1 Ca pz 29 -0.062651 1 Ca py
Vector 79 Occ=0.000000D+00 E= 1.088823D+02
MO Center= -5.1D-01, -1.7D-20, 1.5D-17, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.119439 1 Ca px 12 -0.773859 1 Ca px
19 0.639937 1 Ca px 6 -0.516131 1 Ca s
22 -0.494424 1 Ca px 25 0.267803 1 Ca px
65 -0.160233 2 O s 40 0.123772 1 Ca dxx
37 0.117519 1 Ca dyy 39 0.117520 1 Ca dzz
Vector 80 Occ=0.000000D+00 E= 3.397430D+02
MO Center= -5.1D-01, -1.4D-18, 1.5D-16, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 22.746372 1 Ca s 34 -7.231294 1 Ca dxx
37 -7.244264 1 Ca dyy 39 -7.244264 1 Ca dzz
40 -4.567927 1 Ca dxx 43 -4.535276 1 Ca dyy
45 -4.535276 1 Ca dzz 4 -2.737806 1 Ca s
5 2.485836 1 Ca s 2 -2.028905 1 Ca s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.998 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 14 12 13 15 16 17 20 19 18
overlap 0.997 0.903 0.999 0.999 0.996 0.997 1.000 0.894 1.000 0.890
alpha 21 22 23 24 25 26 27 28 29 30
beta 22 21 23 24 26 25 27 28 30 29
overlap 0.913 0.998 0.999 0.999 0.986 0.999 0.999 0.998 0.998 1.000
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 35 37 36 39 38 40
overlap 0.993 0.974 0.999 0.982 0.985 1.000 0.997 1.000 0.999 1.000
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 51
overlap 0.999 0.999 1.000 0.999 0.998 0.999 0.996 1.000 0.999 0.996
alpha 51 52 53 54 55 56 57 58 59 60
beta 50 52 53 54 55 56 57 58 59 60
overlap 1.000 1.000 1.000 0.997 0.897 0.897 1.000 1.000 1.000 1.000
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 66 65 67 69 68 71
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.973 0.996 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 72 73 74 75 76 78 77 79 80
overlap 1.000 0.978 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7550 (Exact = 0.7500)
center of mass
--------------
x = 0.11755399 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 162.161734656439 0.000000000000
0.000000000000 0.000000000000 162.161734656439
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -14.000000 -13.000000 28.000000
1 1 0 0 -3.216370 -4.638754 -1.855831 3.278215
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 2 0 0 -13.661673 -51.518835 -43.647632 81.504794
2 1 1 0 0.000000 0.000000 0.000000 0.000000
2 1 0 1 -0.000000 0.000000 -0.000000 0.000000
2 0 2 0 -9.893975 -5.597918 -4.296058 0.000000
2 0 1 1 -0.198990 -0.010671 -0.188319 0.000000
2 0 0 2 -11.042540 -5.659527 -5.383013 0.000000
Line search:
step= 1.00 grad=-2.6D-07 hess= 1.1D-07 energy= -752.518020 mode=accept
new step= 1.00 predicted energy= -752.518020
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
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 Ca 20.0000 -0.50770837 0.00000000 0.00000000
2 O 8.0000 1.48611551 0.00000000 0.00000000
Atomic Mass
-----------
Ca 39.962590
O 15.994910
Effective nuclear repulsion energy (a.u.) 42.4653154273
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
3.2782148926 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Ca1O1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ca 6-311++G(2d,2p) 20 51 9s8p3d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 27
Alpha electrons : 14
Beta electrons : 13
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 80
number of shells: 31
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ca 1.80 112 19.0 590
O 0.60 49 12.0 434
Grid pruning is: on
Number of quadrature shells: 161
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: ovcb theory=dft xc=m06-2x formula=Ca1O1 charge=1 mult=2
Time after variat. SCF: 50.3
Time prior to 1st pass: 50.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255792
Stack Space remaining (MW): 62.26 62258404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -752.5180199737 -7.95D+02 1.29D-06 7.82D-09 51.1
1.25D-06 5.61D-09
d= 0,ls=0.0,diis 2 -752.5180199737 2.42D-11 6.38D-07 1.17D-08 51.8
7.11D-07 1.00D-08
Total DFT energy = -752.518019973676
One electron energy = -1110.317481352716
Coulomb energy = 359.856907938800
Exchange-Corr. energy = -44.522761987064
Nuclear repulsion energy = 42.465315427305
Numeric. integr. density = 27.000001208063
Total iterative time = 1.6s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.469610D+02
MO Center= -5.1D-01, 5.7D-21, 1.5D-17, r^2= 2.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.684975 1 Ca s 1 0.384341 1 Ca s
3 0.033412 1 Ca s 6 0.026626 1 Ca s
Vector 2 Occ=1.000000D+00 E=-1.979329D+01
MO Center= 1.5D+00, 6.1D-18, 3.7D-18, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.553904 2 O s 53 0.464281 2 O s
Vector 3 Occ=1.000000D+00 E=-1.606950D+01
MO Center= -5.1D-01, -3.8D-17, 9.7D-17, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.569881 1 Ca s 3 0.526424 1 Ca s
2 -0.341119 1 Ca s 1 -0.121095 1 Ca s
6 -0.098896 1 Ca s 5 0.090287 1 Ca s
Vector 4 Occ=1.000000D+00 E=-1.318414D+01
MO Center= -5.1D-01, 4.2D-17, 1.0D-20, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.904735 1 Ca py 14 -0.152322 1 Ca pz
10 0.094984 1 Ca py 20 0.076169 1 Ca py
Vector 5 Occ=1.000000D+00 E=-1.318341D+01
MO Center= -5.1D-01, 2.9D-18, 5.8D-18, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.904759 1 Ca pz 13 0.152326 1 Ca py
11 0.094988 1 Ca pz 21 0.076116 1 Ca pz
Vector 6 Occ=1.000000D+00 E=-1.318276D+01
MO Center= -5.1D-01, 3.9D-17, -6.5D-17, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.917547 1 Ca px 9 0.096339 1 Ca px
19 0.077170 1 Ca px
Vector 7 Occ=1.000000D+00 E=-2.174510D+00
MO Center= -5.2D-01, -9.4D-16, -1.6D-16, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.597145 1 Ca s 6 0.590396 1 Ca s
4 -0.468082 1 Ca s 3 -0.266732 1 Ca s
2 0.127302 1 Ca s 1 0.042422 1 Ca s
43 0.028211 1 Ca dyy 45 0.027070 1 Ca dzz
Vector 8 Occ=1.000000D+00 E=-1.420486D+00
MO Center= -3.7D-01, 5.6D-16, -3.3D-16, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.562324 1 Ca px 12 -0.317046 1 Ca px
25 0.271514 1 Ca px 19 0.268535 1 Ca px
57 0.135737 2 O s 61 0.085190 2 O s
53 -0.046165 2 O s 58 -0.034296 2 O px
9 -0.030464 1 Ca px 52 -0.029878 2 O s
Vector 9 Occ=1.000000D+00 E=-1.413517D+00
MO Center= -5.1D-01, 9.2D-16, -5.7D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.589414 1 Ca py 13 -0.328703 1 Ca py
26 0.279728 1 Ca py 20 0.277209 1 Ca py
24 -0.099236 1 Ca pz 14 0.055342 1 Ca pz
27 -0.047096 1 Ca pz 21 -0.046672 1 Ca pz
10 -0.031585 1 Ca py
Vector 10 Occ=1.000000D+00 E=-1.410448D+00
MO Center= -5.1D-01, 2.4D-16, 2.4D-15, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.589435 1 Ca pz 14 -0.328853 1 Ca pz
27 0.279321 1 Ca pz 21 0.277582 1 Ca pz
23 0.099240 1 Ca py 13 -0.055367 1 Ca py
26 0.047028 1 Ca py 20 0.046735 1 Ca py
11 -0.031599 1 Ca pz
Vector 11 Occ=1.000000D+00 E=-1.175645D+00
MO Center= 1.3D+00, 1.3D-16, -7.1D-16, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.558674 2 O s 61 0.465405 2 O s
22 -0.193733 1 Ca px 53 -0.190483 2 O s
52 -0.122974 2 O s 12 0.105102 1 Ca px
19 -0.093014 1 Ca px 25 -0.087349 1 Ca px
6 -0.075514 1 Ca s 7 0.064164 1 Ca s
Vector 12 Occ=1.000000D+00 E=-6.097887D-01
MO Center= 1.4D+00, 3.7D-17, -9.8D-17, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.431517 2 O py 63 0.413962 2 O py
55 0.297231 2 O py 47 0.120855 1 Ca dxy
41 0.084829 1 Ca dxy 60 -0.072660 2 O pz
35 0.070723 1 Ca dxy 64 -0.069704 2 O pz
23 -0.053735 1 Ca py 56 -0.050049 2 O pz
Vector 13 Occ=1.000000D+00 E=-5.618103D-01
MO Center= 1.4D+00, 4.8D-16, -8.8D-17, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.429198 2 O px 58 0.423249 2 O px
7 -0.314769 1 Ca s 54 0.290758 2 O px
65 0.212787 2 O s 6 0.165337 1 Ca s
57 0.114866 2 O s 22 0.113283 1 Ca px
40 -0.109538 1 Ca dxx 28 -0.101562 1 Ca px
Vector 14 Occ=1.000000D+00 E=-5.503866D-01
MO Center= 1.4D+00, 1.7D-16, 5.2D-16, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.416179 2 O pz 64 0.409228 2 O pz
56 0.286844 2 O pz 48 0.156870 1 Ca dxz
42 0.107474 1 Ca dxz 36 0.091761 1 Ca dxz
59 0.070077 2 O py 63 0.068907 2 O py
24 -0.058328 1 Ca pz 30 0.055103 1 Ca pz
Vector 15 Occ=0.000000D+00 E=-2.588652D-01
MO Center= -1.2D+00, -3.7D-15, -2.1D-14, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.651841 1 Ca s 8 0.375180 1 Ca s
28 -0.303430 1 Ca px 6 -0.249223 1 Ca s
5 -0.207720 1 Ca s 4 0.124709 1 Ca s
51 0.097259 1 Ca dzz 49 0.089494 1 Ca dyy
22 0.085649 1 Ca px 40 -0.072804 1 Ca dxx
Vector 16 Occ=0.000000D+00 E=-1.869928D-01
MO Center= -1.1D+00, -2.6D-14, 3.5D-15, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.742607 1 Ca py 47 -0.611140 1 Ca dxy
35 -0.289047 1 Ca dxy 41 -0.268551 1 Ca dxy
32 0.228930 1 Ca py 23 -0.149893 1 Ca py
30 -0.125382 1 Ca pz 67 -0.108588 2 O py
48 0.103167 1 Ca dxz 13 0.065904 1 Ca py
Vector 17 Occ=0.000000D+00 E=-1.856247D-01
MO Center= -1.1D+00, 1.3D-14, 7.9D-15, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.760075 1 Ca pz 48 -0.597198 1 Ca dxz
36 -0.282128 1 Ca dxz 42 -0.260772 1 Ca dxz
33 0.214668 1 Ca pz 24 -0.153789 1 Ca pz
29 0.128311 1 Ca py 68 -0.108626 2 O pz
47 -0.100833 1 Ca dxy 14 0.067239 1 Ca pz
Vector 18 Occ=0.000000D+00 E=-1.731396D-01
MO Center= -1.1D+00, -1.7D-14, 5.7D-16, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.877423 1 Ca px 7 0.779031 1 Ca s
65 -0.716053 2 O s 46 -0.484123 1 Ca dxx
61 0.354352 2 O s 40 -0.234210 1 Ca dxx
31 0.223341 1 Ca px 51 0.215066 1 Ca dzz
34 -0.202630 1 Ca dxx 22 -0.151049 1 Ca px
Vector 19 Occ=0.000000D+00 E=-1.723592D-01
MO Center= -5.1D-01, -1.3D-14, -1.0D-14, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.043029 1 Ca dyz 38 0.550490 1 Ca dyz
44 0.536516 1 Ca dyz 49 0.170713 1 Ca dyy
51 -0.171338 1 Ca dzz 39 -0.090722 1 Ca dzz
37 0.089763 1 Ca dyy 45 -0.088233 1 Ca dzz
43 0.087635 1 Ca dyy
Vector 20 Occ=0.000000D+00 E=-1.720819D-01
MO Center= -5.3D-01, 4.6D-14, -2.2D-15, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.520183 1 Ca dyy 51 -0.497764 1 Ca dzz
50 -0.332526 1 Ca dyz 37 0.290506 1 Ca dyy
43 0.276539 1 Ca dyy 39 -0.248402 1 Ca dzz
45 -0.249395 1 Ca dzz 7 0.201541 1 Ca s
28 0.186222 1 Ca px 38 -0.176079 1 Ca dyz
Vector 21 Occ=0.000000D+00 E=-1.256574D-01
MO Center= -2.3D-01, 7.2D-14, 3.0D-16, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.918908 1 Ca dxy 35 0.520000 1 Ca dxy
41 0.512639 1 Ca dxy 32 0.415314 1 Ca py
29 0.340046 1 Ca py 63 -0.189386 2 O py
48 -0.154743 1 Ca dxz 67 -0.134271 2 O py
59 -0.129888 2 O py 55 -0.093205 2 O py
Vector 22 Occ=0.000000D+00 E=-1.201915D-01
MO Center= -2.1D-01, 8.9D-17, -3.8D-16, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.936406 1 Ca dxz 36 0.522630 1 Ca dxz
42 0.506462 1 Ca dxz 33 0.405365 1 Ca pz
30 0.341329 1 Ca pz 64 -0.218863 2 O pz
47 0.157685 1 Ca dxy 68 -0.148359 2 O pz
60 -0.138774 2 O pz 56 -0.101765 2 O pz
Vector 23 Occ=0.000000D+00 E=-9.064774D-02
MO Center= -8.3D-01, -5.5D-14, 5.7D-14, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.033877 1 Ca s 15 -0.810296 1 Ca s
8 -0.744808 1 Ca s 28 -0.483891 1 Ca px
65 0.419860 2 O s 46 -0.194908 1 Ca dxx
5 -0.161363 1 Ca s 40 -0.116627 1 Ca dxx
16 0.093366 1 Ca px 34 -0.087398 1 Ca dxx
Vector 24 Occ=0.000000D+00 E=-8.046007D-02
MO Center= -8.9D-01, 3.4D-14, -5.3D-15, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.778092 1 Ca px 46 0.401374 1 Ca dxx
65 -0.361029 2 O s 8 0.356487 1 Ca s
7 0.284055 1 Ca s 61 -0.282160 2 O s
16 0.276172 1 Ca px 15 -0.213174 1 Ca s
51 -0.173712 1 Ca dzz 49 -0.170467 1 Ca dyy
Vector 25 Occ=0.000000D+00 E=-6.270336D-02
MO Center= -4.4D-01, -7.7D-14, 1.3D-14, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.833609 1 Ca py 29 -0.697803 1 Ca py
32 0.245460 1 Ca py 47 -0.147260 1 Ca dxy
18 -0.138698 1 Ca pz 41 -0.117180 1 Ca dxy
30 0.116257 1 Ca pz 35 -0.112005 1 Ca dxy
67 0.095890 2 O py 23 0.093299 1 Ca py
Vector 26 Occ=0.000000D+00 E=-6.199175D-02
MO Center= -4.4D-01, -6.5D-15, -3.6D-14, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.849086 1 Ca pz 30 -0.684600 1 Ca pz
33 0.223477 1 Ca pz 48 -0.162369 1 Ca dxz
17 0.141469 1 Ca py 42 -0.117068 1 Ca dxz
36 -0.115594 1 Ca dxz 29 -0.113906 1 Ca py
68 0.095686 2 O pz 24 0.089094 1 Ca pz
Vector 27 Occ=0.000000D+00 E=-3.844469D-02
MO Center= 5.5D-01, -8.0D-15, 9.2D-15, r^2= 6.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.547838 1 Ca px 31 -1.392240 1 Ca px
7 -0.508440 1 Ca s 65 0.405751 2 O s
15 0.271770 1 Ca s 46 -0.253930 1 Ca dxx
8 -0.229985 1 Ca s 61 0.194396 2 O s
51 0.159535 1 Ca dzz 49 0.158020 1 Ca dyy
Vector 28 Occ=0.000000D+00 E=-2.814815D-02
MO Center= -1.3D+00, 4.2D-13, -2.2D-13, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.450948 1 Ca s 7 -2.649084 1 Ca s
15 -1.583438 1 Ca s 28 0.904230 1 Ca px
65 -0.845330 2 O s 31 -0.645912 1 Ca px
46 0.390325 1 Ca dxx 5 0.368626 1 Ca s
16 0.330301 1 Ca px 40 0.251481 1 Ca dxx
Vector 29 Occ=0.000000D+00 E=-1.991300D-02
MO Center= -4.3D-01, -4.0D-13, 6.6D-14, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.091828 1 Ca py 17 -1.499605 1 Ca py
29 -1.159949 1 Ca py 33 -0.346107 1 Ca pz
18 0.248207 1 Ca pz 30 0.191902 1 Ca pz
23 0.117623 1 Ca py 67 0.107939 2 O py
41 -0.096655 1 Ca dxy 35 -0.089232 1 Ca dxy
Vector 30 Occ=0.000000D+00 E=-1.905845D-02
MO Center= -4.3D-01, 2.5D-14, 1.6D-13, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.100566 1 Ca pz 18 -1.492184 1 Ca pz
30 -1.161920 1 Ca pz 32 0.347627 1 Ca py
17 -0.246860 1 Ca py 29 -0.192307 1 Ca py
24 0.115001 1 Ca pz 68 0.103161 2 O pz
48 -0.096477 1 Ca dxz 42 -0.092744 1 Ca dxz
Vector 31 Occ=0.000000D+00 E= 4.132043D-02
MO Center= 1.2D-01, 1.1D-15, -1.3D-14, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.037480 1 Ca s 28 3.178005 1 Ca px
65 -2.442112 2 O s 31 -1.904204 1 Ca px
8 -1.473948 1 Ca s 66 1.269659 2 O px
16 0.861687 1 Ca px 46 0.750988 1 Ca dxx
61 -0.562014 2 O s 49 -0.416880 1 Ca dyy
Vector 32 Occ=0.000000D+00 E= 8.039501D-02
MO Center= 1.5D+00, -4.7D-15, 7.5D-16, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.572997 2 O py 63 -0.508755 2 O py
29 -0.481282 1 Ca py 32 -0.315124 1 Ca py
68 -0.264648 2 O pz 47 -0.252551 1 Ca dxy
41 -0.222098 1 Ca dxy 35 -0.207735 1 Ca dxy
17 0.128803 1 Ca py 55 -0.104414 2 O py
Vector 33 Occ=0.000000D+00 E= 8.213379D-02
MO Center= 1.5D+00, -4.6D-15, -2.7D-14, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.578028 2 O pz 64 -0.545115 2 O pz
30 -0.476418 1 Ca pz 33 -0.309682 1 Ca pz
67 0.265497 2 O py 42 -0.225187 1 Ca dxz
48 -0.225992 1 Ca dxz 36 -0.205830 1 Ca dxz
18 0.125228 1 Ca pz 56 -0.106944 2 O pz
Vector 34 Occ=0.000000D+00 E= 9.142276D-02
MO Center= 1.2D+00, 1.0D-14, 2.9D-14, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 4.662714 2 O s 7 -2.896175 1 Ca s
61 -2.314751 2 O s 28 -1.730706 1 Ca px
66 -0.550198 2 O px 6 -0.442511 1 Ca s
51 0.391245 1 Ca dzz 49 0.385319 1 Ca dyy
8 -0.346978 1 Ca s 31 -0.328908 1 Ca px
Vector 35 Occ=0.000000D+00 E= 1.410642D-01
MO Center= 1.4D+00, 1.0D-15, 1.8D-15, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 4.647288 2 O s 66 -3.322448 2 O px
7 -2.579476 1 Ca s 28 -2.533206 1 Ca px
61 -1.884213 2 O s 31 0.830139 1 Ca px
62 0.618711 2 O px 49 -0.550275 1 Ca dyy
51 -0.535647 1 Ca dzz 46 -0.402752 1 Ca dxx
Vector 36 Occ=0.000000D+00 E= 2.308199D-01
MO Center= -5.1D-01, 2.0D-15, -1.8D-16, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.435726 1 Ca dyz 44 -0.930418 1 Ca dyz
38 -0.675888 1 Ca dyz 49 0.237779 1 Ca dyy
51 -0.236298 1 Ca dzz 43 -0.153365 1 Ca dyy
45 0.153864 1 Ca dzz 37 -0.111571 1 Ca dyy
39 0.111641 1 Ca dzz
Vector 37 Occ=0.000000D+00 E= 2.310600D-01
MO Center= -5.0D-01, -1.5D-15, -4.0D-15, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.764780 1 Ca dzz 49 -0.671223 1 Ca dyy
43 0.479892 1 Ca dyy 50 0.474204 1 Ca dyz
45 -0.450032 1 Ca dzz 37 0.339851 1 Ca dyy
39 -0.335769 1 Ca dzz 44 -0.307079 1 Ca dyz
38 -0.223072 1 Ca dyz 7 -0.145143 1 Ca s
Vector 38 Occ=0.000000D+00 E= 3.030347D-01
MO Center= -2.9D-01, -5.3D-16, -3.5D-16, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.040912 1 Ca dxz 42 -0.910463 1 Ca dxz
68 -0.763679 2 O pz 36 -0.652756 1 Ca dxz
30 0.471775 1 Ca pz 47 0.344363 1 Ca dxy
41 -0.153622 1 Ca dxy 67 -0.128852 2 O py
35 -0.110140 1 Ca dxy 64 -0.099783 2 O pz
Vector 39 Occ=0.000000D+00 E= 3.045543D-01
MO Center= -2.9D-01, -2.5D-17, 4.1D-16, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.038905 1 Ca dxy 41 -0.906635 1 Ca dxy
67 -0.753965 2 O py 35 -0.654519 1 Ca dxy
29 0.468466 1 Ca py 48 -0.344025 1 Ca dxz
42 0.152977 1 Ca dxz 68 0.127220 2 O pz
36 0.110437 1 Ca dxz 63 -0.099400 2 O py
Vector 40 Occ=0.000000D+00 E= 3.298766D-01
MO Center= -1.1D+00, -2.0D-16, -2.0D-15, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 5.308416 2 O s 28 -4.036982 1 Ca px
46 -2.788852 1 Ca dxx 66 -2.148239 2 O px
7 -1.836744 1 Ca s 31 0.978971 1 Ca px
6 0.951453 1 Ca s 43 -0.673137 1 Ca dyy
45 -0.674658 1 Ca dzz 8 -0.667125 1 Ca s
Vector 41 Occ=0.000000D+00 E= 5.401073D-01
MO Center= -3.3D-01, 2.8D-12, -2.4D-12, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 27.718046 1 Ca s 49 -7.841816 1 Ca dyy
51 -7.835096 1 Ca dzz 46 -7.342759 1 Ca dxx
8 -6.501549 1 Ca s 6 4.619730 1 Ca s
5 -4.551355 1 Ca s 40 -3.730195 1 Ca dxx
43 -3.737463 1 Ca dyy 45 -3.739341 1 Ca dzz
Vector 42 Occ=0.000000D+00 E= 5.408761D-01
MO Center= -4.9D-01, -3.1D-12, 5.3D-13, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.840938 1 Ca py 23 -1.215571 1 Ca py
29 -1.123209 1 Ca py 32 0.698972 1 Ca py
27 -0.309773 1 Ca pz 17 -0.298525 1 Ca py
13 0.206842 1 Ca py 24 0.204542 1 Ca pz
30 0.189005 1 Ca pz 47 -0.134309 1 Ca dxy
Vector 43 Occ=0.000000D+00 E= 5.435807D-01
MO Center= -5.0D-01, 3.1D-13, 1.9D-12, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.844203 1 Ca pz 24 -1.218477 1 Ca pz
30 -1.118674 1 Ca pz 33 0.693094 1 Ca pz
26 0.310323 1 Ca py 18 -0.295945 1 Ca pz
14 0.207157 1 Ca pz 23 -0.205033 1 Ca py
29 -0.188235 1 Ca py 32 0.116623 1 Ca py
Vector 44 Occ=0.000000D+00 E= 7.212439D-01
MO Center= -5.4D-01, 9.2D-16, 2.0D-15, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 4.051229 2 O s 7 -2.830511 1 Ca s
25 -2.175199 1 Ca px 28 -1.892879 1 Ca px
6 -1.777293 1 Ca s 66 -1.722673 2 O px
46 -1.695344 1 Ca dxx 22 1.282888 1 Ca px
40 0.620638 1 Ca dxx 5 0.543744 1 Ca s
Vector 45 Occ=0.000000D+00 E= 7.615145D-01
MO Center= -8.3D-02, 1.1D-15, 2.5D-14, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.243368 1 Ca s 5 -2.549612 1 Ca s
43 -2.489792 1 Ca dyy 45 -2.485883 1 Ca dzz
61 -2.461310 2 O s 7 2.349319 1 Ca s
40 -2.268626 1 Ca dxx 8 -1.603684 1 Ca s
65 1.149928 2 O s 57 0.872898 2 O s
Vector 46 Occ=0.000000D+00 E= 8.536515D-01
MO Center= 1.5D+00, 1.0D-14, 4.7D-16, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 6.543491 2 O s 65 -3.753243 2 O s
57 -2.327830 2 O s 6 2.219425 1 Ca s
7 1.956637 1 Ca s 75 -1.209456 2 O dxx
80 -1.126930 2 O dzz 78 -1.100665 2 O dyy
28 0.890864 1 Ca px 40 -0.841940 1 Ca dxx
Vector 47 Occ=0.000000D+00 E= 9.071880D-01
MO Center= 1.4D+00, -9.4D-15, 1.6D-15, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.675903 2 O py 67 -0.860903 2 O py
59 -0.831442 2 O py 64 -0.282188 2 O pz
55 -0.259609 2 O py 26 -0.243022 1 Ca py
35 -0.166308 1 Ca dxy 29 0.158859 1 Ca py
47 -0.158513 1 Ca dxy 23 0.148748 1 Ca py
Vector 48 Occ=0.000000D+00 E= 9.474163D-01
MO Center= 1.4D+00, -2.0D-16, -1.9D-15, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.664580 2 O pz 60 -0.843747 2 O pz
68 -0.841062 2 O pz 63 0.280281 2 O py
56 -0.260972 2 O pz 27 -0.227319 1 Ca pz
36 -0.175368 1 Ca dxz 48 -0.153262 1 Ca dxz
30 0.151236 1 Ca pz 59 -0.142070 2 O py
Vector 49 Occ=0.000000D+00 E= 1.106197D+00
MO Center= 1.4D+00, 3.0D-16, 1.8D-15, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 8.408009 1 Ca s 6 3.699597 1 Ca s
61 2.506668 2 O s 5 -2.134698 1 Ca s
46 -2.100385 1 Ca dxx 62 -2.059981 2 O px
65 -2.046887 2 O s 40 -1.969947 1 Ca dxx
49 -1.885089 1 Ca dyy 51 -1.874570 1 Ca dzz
Vector 50 Occ=0.000000D+00 E= 1.363729D+00
MO Center= 1.5D+00, 1.8D-16, 1.2D-17, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.872976 2 O dyy 80 -0.764428 2 O dzz
79 -0.568556 2 O dyz 6 -0.272358 1 Ca s
61 -0.209022 2 O s 7 -0.129590 1 Ca s
5 0.120071 1 Ca s 43 0.112941 1 Ca dyy
51 0.105129 1 Ca dzz 45 0.103080 1 Ca dzz
Vector 51 Occ=0.000000D+00 E= 1.365543D+00
MO Center= 1.5D+00, -6.8D-18, 3.9D-16, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.640413 2 O dyz 78 0.284829 2 O dyy
80 -0.284768 2 O dzz 50 -0.154112 1 Ca dyz
38 0.034255 1 Ca dyz 49 -0.026739 1 Ca dyy
51 0.026772 1 Ca dzz
Vector 52 Occ=0.000000D+00 E= 1.407561D+00
MO Center= 1.4D+00, -8.3D-16, -1.3D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.716151 2 O dxy 47 0.636095 1 Ca dxy
35 0.406763 1 Ca dxy 41 -0.403571 1 Ca dxy
67 -0.336526 2 O py 77 -0.288977 2 O dxz
26 0.244298 1 Ca py 23 -0.138259 1 Ca py
29 0.125394 1 Ca py 48 -0.107110 1 Ca dxz
Vector 53 Occ=0.000000D+00 E= 1.434978D+00
MO Center= 1.4D+00, -1.0D-16, 4.2D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.712396 2 O dxz 48 0.632693 1 Ca dxz
36 0.433726 1 Ca dxz 42 -0.430465 1 Ca dxz
68 -0.337173 2 O pz 76 0.288345 2 O dxy
27 0.236973 1 Ca pz 24 -0.133506 1 Ca pz
30 0.124804 1 Ca pz 47 0.106537 1 Ca dxy
Vector 54 Occ=0.000000D+00 E= 1.622568D+00
MO Center= 5.5D-01, 1.0D-16, -1.7D-16, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.447025 1 Ca s 65 2.361336 2 O s
7 -1.616047 1 Ca s 28 -1.223197 1 Ca px
25 -1.074334 1 Ca px 43 -1.047574 1 Ca dyy
45 -1.042323 1 Ca dzz 5 -0.937657 1 Ca s
34 -0.881104 1 Ca dxx 66 -0.881789 2 O px
Vector 55 Occ=0.000000D+00 E= 1.881107D+00
MO Center= -5.1D-01, 1.2D-16, -1.5D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -2.273964 1 Ca dyz 38 2.081786 1 Ca dyz
50 0.715610 1 Ca dyz 43 -0.106814 1 Ca dyy
45 0.101052 1 Ca dzz 39 -0.095685 1 Ca dzz
37 0.094614 1 Ca dyy 79 -0.039562 2 O dyz
51 -0.034264 1 Ca dzz 49 0.031144 1 Ca dyy
Vector 56 Occ=0.000000D+00 E= 1.881176D+00
MO Center= -5.1D-01, -2.2D-16, -2.0D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.148591 1 Ca dzz 43 -1.125402 1 Ca dyy
37 1.043009 1 Ca dyy 39 -1.038736 1 Ca dzz
49 0.364096 1 Ca dyy 51 -0.351570 1 Ca dzz
44 0.207863 1 Ca dyz 38 -0.190290 1 Ca dyz
50 -0.065425 1 Ca dyz 6 -0.031249 1 Ca s
Vector 57 Occ=0.000000D+00 E= 1.958793D+00
MO Center= -3.9D-01, 1.9D-17, 1.7D-17, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.286891 1 Ca dxy 35 -2.018832 1 Ca dxy
47 -0.803096 1 Ca dxy 42 -0.385307 1 Ca dxz
76 0.385452 2 O dxy 36 0.340142 1 Ca dxz
67 0.246380 2 O py 48 0.135309 1 Ca dxz
63 -0.134019 2 O py 29 -0.127456 1 Ca py
Vector 58 Occ=0.000000D+00 E= 1.963859D+00
MO Center= -3.8D-01, -6.9D-17, -4.0D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.281680 1 Ca dxz 36 -2.012474 1 Ca dxz
48 -0.792945 1 Ca dxz 77 0.408646 2 O dxz
41 0.384429 1 Ca dxy 35 -0.339072 1 Ca dxy
68 0.245339 2 O pz 64 -0.139872 2 O pz
47 -0.133600 1 Ca dxy 30 -0.125916 1 Ca pz
Vector 59 Occ=0.000000D+00 E= 2.377158D+00
MO Center= 8.4D-02, 2.7D-17, 3.0D-17, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.599287 1 Ca s 61 2.358143 2 O s
40 -2.148856 1 Ca dxx 65 -1.573434 2 O s
62 -1.079934 2 O px 25 -1.027334 1 Ca px
34 1.000294 1 Ca dxx 28 0.860515 1 Ca px
6 0.813683 1 Ca s 80 -0.814643 2 O dzz
Vector 60 Occ=0.000000D+00 E= 2.802650D+00
MO Center= 1.5D+00, 1.5D-16, 8.3D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 7.035660 2 O s 65 -2.329289 2 O s
78 -2.319711 2 O dyy 80 -2.322408 2 O dzz
75 -2.260120 2 O dxx 7 0.963516 1 Ca s
57 -0.794090 2 O s 66 0.477289 2 O px
53 -0.380999 2 O s 28 0.358239 1 Ca px
Vector 61 Occ=0.000000D+00 E= 3.867024D+00
MO Center= -6.3D-01, -1.1D-14, 2.9D-13, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 24.917789 1 Ca s 5 -13.488012 1 Ca s
40 -6.223174 1 Ca dxx 43 -5.888798 1 Ca dyy
45 -5.887919 1 Ca dzz 7 3.089287 1 Ca s
37 -1.686547 1 Ca dyy 39 -1.687123 1 Ca dzz
4 1.573359 1 Ca s 34 -1.518459 1 Ca dxx
Vector 62 Occ=0.000000D+00 E= 3.963104D+00
MO Center= -5.1D-01, 5.5D-14, -9.2D-15, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.457070 1 Ca py 20 -2.115875 1 Ca py
26 -1.233526 1 Ca py 13 0.626405 1 Ca py
24 -0.412775 1 Ca pz 29 0.397174 1 Ca py
21 0.355456 1 Ca pz 32 -0.216913 1 Ca py
27 0.207226 1 Ca pz 14 -0.105233 1 Ca pz
Vector 63 Occ=0.000000D+00 E= 3.964898D+00
MO Center= -5.1D-01, -4.4D-14, -2.6D-13, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.456918 1 Ca pz 21 -2.115903 1 Ca pz
27 -1.233145 1 Ca pz 14 0.626401 1 Ca pz
23 0.412749 1 Ca py 30 0.397238 1 Ca pz
20 -0.355460 1 Ca py 33 -0.216816 1 Ca pz
26 -0.207161 1 Ca py 13 0.105232 1 Ca py
Vector 64 Occ=0.000000D+00 E= 4.115607D+00
MO Center= -3.6D-01, 4.8D-16, -1.0D-14, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.907943 1 Ca s 5 -3.287838 1 Ca s
22 2.692927 1 Ca px 19 -2.152787 1 Ca px
25 -1.718739 1 Ca px 40 -1.619808 1 Ca dxx
43 -1.440886 1 Ca dyy 45 -1.441072 1 Ca dzz
65 0.851669 2 O s 46 -0.633542 1 Ca dxx
Vector 65 Occ=0.000000D+00 E= 4.861749D+00
MO Center= 1.5D+00, -1.3D-16, 2.4D-17, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.511573 2 O py 55 -1.257624 2 O py
63 -0.882809 2 O py 67 0.359234 2 O py
60 -0.254538 2 O pz 56 0.211775 2 O pz
64 0.148659 2 O pz 41 0.085321 1 Ca dxy
32 -0.060722 1 Ca py 68 -0.060493 2 O pz
Vector 66 Occ=0.000000D+00 E= 4.922742D+00
MO Center= 1.5D+00, -9.0D-17, -4.9D-16, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.508263 2 O pz 56 -1.258833 2 O pz
64 -0.877490 2 O pz 68 0.357144 2 O pz
59 0.253981 2 O py 55 -0.211978 2 O py
63 -0.147763 2 O py 42 0.084056 1 Ca dxz
33 -0.060380 1 Ca pz 67 0.060140 2 O py
Vector 67 Occ=0.000000D+00 E= 5.025515D+00
MO Center= 1.5D+00, 1.2D-16, -1.3D-16, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.826725 1 Ca s 58 1.619219 2 O px
54 -1.282572 2 O px 62 -1.166738 2 O px
61 0.980904 2 O s 66 0.616068 2 O px
46 -0.537925 1 Ca dxx 65 -0.514546 2 O s
49 -0.389775 1 Ca dyy 51 -0.389288 1 Ca dzz
Vector 68 Occ=0.000000D+00 E= 6.503504D+00
MO Center= 1.5D+00, 5.2D-17, 1.6D-16, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.981906 2 O dyy 74 -0.849458 2 O dzz
73 -0.635772 2 O dyz 78 -0.460275 2 O dyy
80 0.383729 2 O dzz 79 0.293002 2 O dyz
6 0.189353 1 Ca s 69 -0.114100 2 O dxx
5 -0.097104 1 Ca s 40 -0.088043 1 Ca dxx
Vector 69 Occ=0.000000D+00 E= 6.508314D+00
MO Center= 1.5D+00, -8.2D-17, 4.6D-17, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.841484 2 O dyz 79 -0.848616 2 O dyz
72 0.319669 2 O dyy 74 -0.319605 2 O dzz
78 -0.147318 2 O dyy 80 0.147281 2 O dzz
50 0.053411 1 Ca dyz
Vector 70 Occ=0.000000D+00 E= 6.552644D+00
MO Center= 1.5D+00, -1.1D-16, 2.9D-17, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.931229 2 O dxy 76 -0.940545 2 O dxy
71 -0.325207 2 O dxz 77 0.158382 2 O dxz
47 -0.140431 1 Ca dxy 26 -0.098430 1 Ca py
23 0.096406 1 Ca py 41 -0.086573 1 Ca dxy
67 0.072364 2 O py 35 0.055600 1 Ca dxy
Vector 71 Occ=0.000000D+00 E= 6.609963D+00
MO Center= 1.5D+00, 8.1D-18, 9.0D-18, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.931252 2 O dxz 77 -0.937360 2 O dxz
70 0.325211 2 O dxy 76 -0.157846 2 O dxy
48 -0.138965 1 Ca dxz 27 -0.097263 1 Ca pz
24 0.094690 1 Ca pz 42 -0.086306 1 Ca dxz
68 0.071836 2 O pz 36 0.055266 1 Ca dxz
Vector 72 Occ=0.000000D+00 E= 6.827096D+00
MO Center= 1.5D+00, 3.8D-17, -1.2D-16, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.643447 1 Ca s 69 -1.140444 2 O dxx
5 -0.852721 1 Ca s 40 -0.777571 1 Ca dxx
74 0.677708 2 O dzz 61 0.672386 2 O s
75 0.584346 2 O dxx 80 -0.534900 2 O dzz
25 -0.496649 1 Ca px 72 0.485717 2 O dyy
Vector 73 Occ=0.000000D+00 E= 1.665681D+01
MO Center= -4.0D-01, 2.4D-17, -6.4D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 35.902265 1 Ca s 5 -9.811910 1 Ca s
40 -7.751647 1 Ca dxx 43 -7.624501 1 Ca dyy
45 -7.624442 1 Ca dzz 37 -6.887991 1 Ca dyy
39 -6.888051 1 Ca dzz 34 -6.833358 1 Ca dxx
3 -4.425501 1 Ca s 4 4.138253 1 Ca s
Vector 74 Occ=0.000000D+00 E= 1.713046D+01
MO Center= 1.4D+00, 1.4D-19, -9.9D-19, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.215194 1 Ca s 57 7.807242 2 O s
61 4.799266 2 O s 69 -3.216739 2 O dxx
72 -3.203554 2 O dyy 74 -3.206249 2 O dzz
5 -2.577394 1 Ca s 78 -2.420748 2 O dyy
80 -2.419323 2 O dzz 75 -2.377438 2 O dxx
Vector 75 Occ=0.000000D+00 E= 3.219431D+01
MO Center= -5.1D-01, -1.2D-17, 1.8D-15, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 94.586901 1 Ca s 34 -27.668160 1 Ca dxx
37 -27.737967 1 Ca dyy 39 -27.738007 1 Ca dzz
40 -19.254003 1 Ca dxx 43 -19.081114 1 Ca dyy
45 -19.081061 1 Ca dzz 4 -5.384903 1 Ca s
3 -3.870413 1 Ca s 7 3.405450 1 Ca s
Vector 76 Occ=0.000000D+00 E= 6.503783D+01
MO Center= 1.5D+00, -1.9D-19, 1.3D-17, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 5.272408 2 O s 61 4.460515 2 O s
53 -4.183741 2 O s 52 2.682690 2 O s
6 2.248070 1 Ca s 69 -2.180269 2 O dxx
72 -2.174920 2 O dyy 74 -2.174928 2 O dzz
78 -2.056185 2 O dyy 80 -2.056094 2 O dzz
Vector 77 Occ=0.000000D+00 E= 1.087606D+02
MO Center= -5.1D-01, 2.6D-18, 1.4D-17, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.103495 1 Ca py 13 -0.759712 1 Ca py
20 0.613426 1 Ca py 23 -0.442327 1 Ca py
26 0.193159 1 Ca py 11 -0.185700 1 Ca pz
14 0.127847 1 Ca pz 21 -0.103229 1 Ca pz
24 0.074436 1 Ca pz 29 -0.062666 1 Ca py
Vector 78 Occ=0.000000D+00 E= 1.087609D+02
MO Center= -5.1D-01, 2.4D-18, 3.2D-17, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.103494 1 Ca pz 14 -0.759716 1 Ca pz
21 0.613432 1 Ca pz 24 -0.442329 1 Ca pz
27 0.193157 1 Ca pz 10 0.185700 1 Ca py
13 -0.127848 1 Ca py 20 0.103230 1 Ca py
23 -0.074437 1 Ca py 30 -0.062666 1 Ca pz
Vector 79 Occ=0.000000D+00 E= 1.088823D+02
MO Center= -5.1D-01, 6.6D-22, 1.5D-17, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.119439 1 Ca px 12 -0.773860 1 Ca px
19 0.639939 1 Ca px 6 -0.516379 1 Ca s
22 -0.494427 1 Ca px 25 0.267810 1 Ca px
65 -0.160271 2 O s 40 0.123822 1 Ca dxx
37 0.117595 1 Ca dyy 39 0.117594 1 Ca dzz
Vector 80 Occ=0.000000D+00 E= 3.397429D+02
MO Center= -5.1D-01, -7.1D-20, 1.5D-16, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 22.746415 1 Ca s 34 -7.231292 1 Ca dxx
37 -7.244264 1 Ca dyy 39 -7.244265 1 Ca dzz
40 -4.567939 1 Ca dxx 43 -4.535285 1 Ca dyy
45 -4.535284 1 Ca dzz 4 -2.737799 1 Ca s
5 2.485807 1 Ca s 2 -2.028905 1 Ca s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.469610D+02
MO Center= -5.1D-01, -3.8D-21, 1.5D-17, r^2= 2.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.684975 1 Ca s 1 0.384341 1 Ca s
3 0.033411 1 Ca s 6 0.026607 1 Ca s
Vector 2 Occ=1.000000D+00 E=-1.977862D+01
MO Center= 1.5D+00, -2.1D-18, 8.9D-18, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.554081 2 O s 53 0.464149 2 O s
Vector 3 Occ=1.000000D+00 E=-1.606958D+01
MO Center= -5.1D-01, -7.6D-17, -1.3D-16, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.569872 1 Ca s 3 0.526425 1 Ca s
2 -0.341119 1 Ca s 1 -0.121094 1 Ca s
6 -0.098909 1 Ca s 5 0.090318 1 Ca s
Vector 4 Occ=1.000000D+00 E=-1.318394D+01
MO Center= -5.1D-01, -7.8D-17, 2.6D-17, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.904728 1 Ca py 14 -0.152321 1 Ca pz
10 0.094982 1 Ca py 20 0.076187 1 Ca py
Vector 5 Occ=1.000000D+00 E=-1.318352D+01
MO Center= -5.1D-01, 1.7D-17, 1.7D-16, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.904749 1 Ca pz 13 0.152325 1 Ca py
11 0.094987 1 Ca pz 21 0.076133 1 Ca pz
Vector 6 Occ=1.000000D+00 E=-1.318286D+01
MO Center= -5.1D-01, 9.1D-17, -3.8D-17, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.917542 1 Ca px 9 0.096337 1 Ca px
19 0.077180 1 Ca px
Vector 7 Occ=1.000000D+00 E=-2.174689D+00
MO Center= -5.2D-01, 4.3D-16, -6.0D-16, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.597637 1 Ca s 6 0.590809 1 Ca s
4 -0.468188 1 Ca s 3 -0.266816 1 Ca s
2 0.127311 1 Ca s 1 0.042428 1 Ca s
43 0.028098 1 Ca dyy 45 0.027163 1 Ca dzz
Vector 8 Occ=1.000000D+00 E=-1.416437D+00
MO Center= -4.3D-01, 2.0D-17, -7.0D-16, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.573653 1 Ca px 12 -0.323231 1 Ca px
25 0.277874 1 Ca px 19 0.273884 1 Ca px
57 0.097189 2 O s 61 0.052742 2 O s
53 -0.032881 2 O s 58 -0.031221 2 O px
9 -0.031058 1 Ca px
Vector 9 Occ=1.000000D+00 E=-1.412635D+00
MO Center= -5.1D-01, 2.4D-16, -2.6D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.589480 1 Ca py 13 -0.328770 1 Ca py
26 0.279761 1 Ca py 20 0.277278 1 Ca py
24 -0.099241 1 Ca pz 14 0.055350 1 Ca pz
27 -0.047100 1 Ca pz 21 -0.046682 1 Ca pz
10 -0.031590 1 Ca py
Vector 10 Occ=1.000000D+00 E=-1.411276D+00
MO Center= -5.1D-01, 2.2D-16, 2.7D-15, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.589677 1 Ca pz 14 -0.328931 1 Ca pz
27 0.279045 1 Ca pz 21 0.277641 1 Ca pz
23 0.099276 1 Ca py 13 -0.055377 1 Ca py
26 0.046978 1 Ca py 20 0.046742 1 Ca py
11 -0.031606 1 Ca pz
Vector 11 Occ=1.000000D+00 E=-1.093690D+00
MO Center= 1.3D+00, 5.1D-16, 1.6D-15, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.558595 2 O s 61 0.470825 2 O s
53 -0.190783 2 O s 22 -0.157605 1 Ca px
52 -0.123225 2 O s 12 0.084853 1 Ca px
6 -0.080834 1 Ca s 19 -0.076506 1 Ca px
7 0.068312 1 Ca s 25 -0.068172 1 Ca px
Vector 12 Occ=1.000000D+00 E=-5.272974D-01
MO Center= 1.3D+00, -6.0D-16, 2.5D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.431384 2 O px 58 0.407382 2 O px
7 -0.317680 1 Ca s 54 0.280465 2 O px
65 0.228345 2 O s 6 0.169413 1 Ca s
40 -0.122707 1 Ca dxx 57 0.114397 2 O s
28 -0.109129 1 Ca px 22 0.107324 1 Ca px
Vector 13 Occ=1.000000D+00 E=-5.149729D-01
MO Center= 1.3D+00, -2.9D-16, -2.1D-15, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.410875 2 O pz 60 0.395875 2 O pz
56 0.274267 2 O pz 48 0.190633 1 Ca dxz
42 0.128784 1 Ca dxz 36 0.112283 1 Ca dxz
63 0.069197 2 O py 59 0.066679 2 O py
30 0.065945 1 Ca pz 24 -0.063178 1 Ca pz
Vector 14 Occ=0.000000D+00 E=-2.603160D-01
MO Center= 1.0D+00, 3.8D-13, -6.4D-14, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.452261 1 Ca dxy 63 0.294456 2 O py
59 0.285381 2 O py 41 0.243690 1 Ca dxy
35 0.241830 1 Ca dxy 55 0.193947 2 O py
29 0.176862 1 Ca py 67 0.172082 2 O py
48 -0.076185 1 Ca dxz 23 -0.074720 1 Ca py
Vector 15 Occ=0.000000D+00 E=-2.589345D-01
MO Center= -1.1D+00, -4.1D-13, 7.9D-14, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.563600 1 Ca s 8 0.383083 1 Ca s
28 -0.307043 1 Ca px 6 -0.249051 1 Ca s
5 -0.206838 1 Ca s 49 0.156415 1 Ca dyy
4 0.124649 1 Ca s 46 -0.094059 1 Ca dxx
22 0.081073 1 Ca px 40 -0.078876 1 Ca dxx
Vector 16 Occ=0.000000D+00 E=-1.856909D-01
MO Center= -1.0D+00, -1.2D-13, 1.9D-14, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.795782 1 Ca py 47 -0.533744 1 Ca dxy
35 -0.259622 1 Ca dxy 41 -0.245974 1 Ca dxy
32 0.201660 1 Ca py 23 -0.158282 1 Ca py
30 -0.134251 1 Ca pz 67 -0.100063 2 O py
48 0.090055 1 Ca dxz 13 0.068947 1 Ca py
Vector 17 Occ=0.000000D+00 E=-1.835547D-01
MO Center= -1.1D+00, 4.6D-15, -4.3D-14, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.738750 1 Ca pz 48 -0.591033 1 Ca dxz
36 -0.285297 1 Ca dxz 42 -0.265935 1 Ca dxz
33 0.245848 1 Ca pz 24 -0.152434 1 Ca pz
29 0.124656 1 Ca py 68 -0.113087 2 O pz
47 -0.099718 1 Ca dxy 64 0.071548 2 O pz
Vector 18 Occ=0.000000D+00 E=-1.787075D-01
MO Center= -8.2D-01, 1.3D-13, 1.4D-14, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.596360 1 Ca px 49 0.512699 1 Ca dyy
65 -0.371434 2 O s 51 -0.314391 1 Ca dzz
7 0.300585 1 Ca s 50 -0.287913 1 Ca dyz
37 0.259767 1 Ca dyy 43 0.234884 1 Ca dyy
46 -0.199464 1 Ca dxx 45 -0.163202 1 Ca dzz
Vector 19 Occ=0.000000D+00 E=-1.735481D-01
MO Center= -5.1D-01, -9.3D-15, 5.8D-15, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.043038 1 Ca dyz 38 0.545603 1 Ca dyz
44 0.528849 1 Ca dyz 49 0.181184 1 Ca dyy
51 -0.180845 1 Ca dzz 37 0.094782 1 Ca dyy
39 -0.094567 1 Ca dzz 43 0.091824 1 Ca dyy
45 -0.091682 1 Ca dzz
Vector 20 Occ=0.000000D+00 E=-1.687171D-01
MO Center= -8.6D-01, 4.4D-14, 2.1D-15, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.685016 1 Ca px 7 0.567896 1 Ca s
65 -0.544118 2 O s 51 0.419540 1 Ca dzz
46 -0.337400 1 Ca dxx 39 0.245821 1 Ca dzz
61 0.241674 2 O s 49 -0.221622 1 Ca dyy
50 0.221430 1 Ca dyz 45 0.220249 1 Ca dzz
Vector 21 Occ=0.000000D+00 E=-1.164204D-01
MO Center= -2.1D-01, -2.8D-14, -1.5D-13, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.918167 1 Ca dxz 36 0.521389 1 Ca dxz
42 0.507004 1 Ca dxz 33 0.447415 1 Ca pz
30 0.307889 1 Ca pz 64 -0.227433 2 O pz
68 -0.174434 2 O pz 47 0.154659 1 Ca dxy
60 -0.149604 2 O pz 56 -0.107666 2 O pz
Vector 22 Occ=0.000000D+00 E=-9.404352D-02
MO Center= 1.7D-02, -2.4D-13, 4.0D-14, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.897193 1 Ca dxy 32 0.470119 1 Ca py
35 0.471861 1 Ca dxy 41 0.442182 1 Ca dxy
63 -0.320560 2 O py 67 -0.306537 2 O py
29 0.219872 1 Ca py 59 -0.217004 2 O py
55 -0.152037 2 O py 48 -0.151117 1 Ca dxz
Vector 23 Occ=0.000000D+00 E=-9.046423D-02
MO Center= -6.2D-01, 2.4D-13, 8.4D-14, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.153511 1 Ca s 15 -0.827724 1 Ca s
8 -0.710591 1 Ca s 28 -0.425800 1 Ca px
65 0.293848 2 O s 46 -0.213632 1 Ca dxx
5 -0.169182 1 Ca s 40 -0.124432 1 Ca dxx
34 -0.087453 1 Ca dxx 16 0.084058 1 Ca px
Vector 24 Occ=0.000000D+00 E=-8.218117D-02
MO Center= -1.0D+00, -2.9D-15, 4.2D-15, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.783075 1 Ca px 46 0.408320 1 Ca dxx
61 -0.329301 2 O s 8 0.306266 1 Ca s
16 0.273824 1 Ca px 15 -0.223807 1 Ca s
65 -0.186034 2 O s 34 0.163546 1 Ca dxx
7 0.162023 1 Ca s 40 0.152058 1 Ca dxx
Vector 25 Occ=0.000000D+00 E=-6.239676D-02
MO Center= -4.2D-01, -1.3D-16, 1.3D-16, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.848478 1 Ca pz 30 -0.711061 1 Ca pz
33 0.211446 1 Ca pz 48 -0.183610 1 Ca dxz
17 0.133254 1 Ca py 42 -0.129945 1 Ca dxz
36 -0.129037 1 Ca dxz 68 0.113802 2 O pz
29 -0.112078 1 Ca py 24 0.091921 1 Ca pz
Vector 26 Occ=0.000000D+00 E=-6.136124D-02
MO Center= -3.2D-01, 9.0D-14, -1.4D-14, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.859059 1 Ca py 29 -0.714872 1 Ca py
47 -0.299267 1 Ca dxy 67 0.183507 2 O py
35 -0.167706 1 Ca dxy 41 -0.157486 1 Ca dxy
32 0.156080 1 Ca py 18 -0.135634 1 Ca pz
63 0.115205 2 O py 30 0.112430 1 Ca pz
Vector 27 Occ=0.000000D+00 E=-3.979081D-02
MO Center= 3.6D-01, 1.6D-14, 4.3D-15, r^2= 6.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.541737 1 Ca px 31 -1.374626 1 Ca px
7 -0.462023 1 Ca s 61 0.285010 2 O s
46 -0.273317 1 Ca dxx 65 0.247708 2 O s
15 0.217421 1 Ca s 51 0.144070 1 Ca dzz
49 0.142519 1 Ca dyy 62 -0.120516 2 O px
Vector 28 Occ=0.000000D+00 E=-2.863366D-02
MO Center= -1.2D+00, -7.2D-13, 1.2D-13, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.469747 1 Ca s 7 -2.869787 1 Ca s
15 -1.578136 1 Ca s 28 0.845907 1 Ca px
65 -0.644111 2 O s 31 -0.606254 1 Ca px
46 0.427439 1 Ca dxx 5 0.385031 1 Ca s
16 0.294802 1 Ca px 40 0.266503 1 Ca dxx
Vector 29 Occ=0.000000D+00 E=-1.963587D-02
MO Center= -4.2D-01, -3.3D-17, 2.5D-15, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.093849 1 Ca pz 18 -1.495726 1 Ca pz
30 -1.176234 1 Ca pz 32 0.325225 1 Ca py
17 -0.232594 1 Ca py 29 -0.182622 1 Ca py
24 0.117048 1 Ca pz 68 0.110291 2 O pz
48 -0.102482 1 Ca dxz 42 -0.094608 1 Ca dxz
Vector 30 Occ=0.000000D+00 E=-1.923734D-02
MO Center= -3.8D-01, 6.3D-13, -9.8D-14, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.095029 1 Ca py 17 -1.488577 1 Ca py
29 -1.175523 1 Ca py 33 -0.325513 1 Ca pz
18 0.231021 1 Ca pz 30 0.182714 1 Ca pz
67 0.154274 2 O py 47 -0.145056 1 Ca dxy
23 0.111144 1 Ca py 35 -0.089703 1 Ca dxy
Vector 31 Occ=0.000000D+00 E= 3.709889D-02
MO Center= 2.5D-01, -5.3D-15, -2.1D-16, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.392607 1 Ca s 28 2.848650 1 Ca px
31 -1.912105 1 Ca px 65 -1.711401 2 O s
8 -1.502052 1 Ca s 66 1.033548 2 O px
61 -0.924825 2 O s 16 0.884531 1 Ca px
46 0.797316 1 Ca dxx 15 0.372812 1 Ca s
Vector 32 Occ=0.000000D+00 E= 7.316612D-02
MO Center= 1.4D+00, 2.6D-14, -4.4D-15, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.538143 2 O py 63 -0.666721 2 O py
29 -0.414427 1 Ca py 32 -0.338312 1 Ca py
68 -0.258206 2 O pz 41 -0.210247 1 Ca dxy
35 -0.173532 1 Ca dxy 59 -0.155787 2 O py
55 -0.150922 2 O py 47 -0.145499 1 Ca dxy
Vector 33 Occ=0.000000D+00 E= 8.277778D-02
MO Center= 7.6D-01, -4.3D-14, -6.3D-14, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 5.707596 2 O s 7 -3.627769 1 Ca s
28 -2.514554 1 Ca px 61 -2.518033 2 O s
66 -1.221582 2 O px 6 -0.366683 1 Ca s
49 0.358597 1 Ca dyy 51 0.344144 1 Ca dzz
8 -0.335976 1 Ca s 57 0.294169 2 O s
Vector 34 Occ=0.000000D+00 E= 8.487354D-02
MO Center= 1.5D+00, 1.2D-14, 7.0D-14, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.573245 2 O pz 64 -0.564924 2 O pz
30 -0.461755 1 Ca pz 33 -0.304953 1 Ca pz
67 0.264142 2 O py 42 -0.217603 1 Ca dxz
48 -0.203600 1 Ca dxz 36 -0.196174 1 Ca dxz
18 0.121077 1 Ca pz 56 -0.113637 2 O pz
Vector 35 Occ=0.000000D+00 E= 1.352007D-01
MO Center= 1.7D+00, 1.7D-15, -5.6D-16, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 4.092562 2 O s 66 -3.288013 2 O px
7 -2.492746 1 Ca s 28 -2.430404 1 Ca px
61 -1.523299 2 O s 31 0.942070 1 Ca px
62 0.646317 2 O px 51 -0.542133 1 Ca dzz
49 -0.490032 1 Ca dyy 46 -0.390315 1 Ca dxx
Vector 36 Occ=0.000000D+00 E= 2.271149D-01
MO Center= -5.0D-01, -1.7D-15, -6.4D-15, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.842415 1 Ca dyy 51 -0.574907 1 Ca dzz
50 -0.497462 1 Ca dyz 45 0.491992 1 Ca dzz
43 -0.436181 1 Ca dyy 7 -0.338708 1 Ca s
39 0.338817 1 Ca dzz 37 -0.333786 1 Ca dyy
44 0.325771 1 Ca dyz 38 0.236036 1 Ca dyz
Vector 37 Occ=0.000000D+00 E= 2.286264D-01
MO Center= -5.1D-01, 2.1D-15, -1.0D-15, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.423543 1 Ca dyz 44 -0.927866 1 Ca dyz
38 -0.672642 1 Ca dyz 49 0.250300 1 Ca dyy
51 -0.249270 1 Ca dzz 43 -0.162674 1 Ca dyy
45 0.162952 1 Ca dzz 37 -0.118023 1 Ca dyy
39 0.118069 1 Ca dzz
Vector 38 Occ=0.000000D+00 E= 2.929910D-01
MO Center= -3.1D-01, 1.5D-15, -3.1D-16, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.027836 1 Ca dxy 41 -0.925673 1 Ca dxy
67 -0.766568 2 O py 35 -0.656716 1 Ca dxy
29 0.441214 1 Ca py 48 -0.341292 1 Ca dxz
42 0.155796 1 Ca dxz 68 0.129019 2 O pz
36 0.110531 1 Ca dxz 63 -0.091319 2 O py
Vector 39 Occ=0.000000D+00 E= 3.066439D-01
MO Center= -2.9D-01, -3.6D-16, -5.8D-16, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.046214 1 Ca dxz 42 -0.903565 1 Ca dxz
68 -0.767919 2 O pz 36 -0.651516 1 Ca dxz
30 0.466340 1 Ca pz 47 0.344391 1 Ca dxy
41 -0.152073 1 Ca dxy 67 -0.129243 2 O py
35 -0.109651 1 Ca dxy 64 -0.095949 2 O pz
Vector 40 Occ=0.000000D+00 E= 3.333904D-01
MO Center= -1.1D+00, -4.5D-16, -1.5D-15, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 5.162331 2 O s 28 -3.941271 1 Ca px
46 -2.872687 1 Ca dxx 66 -2.094232 2 O px
7 -1.340954 1 Ca s 6 1.070567 1 Ca s
31 0.954750 1 Ca px 8 -0.784493 1 Ca s
45 -0.744261 1 Ca dzz 43 -0.740114 1 Ca dyy
Vector 41 Occ=0.000000D+00 E= 5.372654D-01
MO Center= -3.1D-01, -3.2D-13, -7.5D-13, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 27.756003 1 Ca s 49 -7.837444 1 Ca dyy
51 -7.859484 1 Ca dzz 46 -7.284201 1 Ca dxx
8 -6.470889 1 Ca s 5 -4.518717 1 Ca s
6 4.526396 1 Ca s 40 -3.708366 1 Ca dxx
43 -3.708528 1 Ca dyy 45 -3.701497 1 Ca dzz
Vector 42 Occ=0.000000D+00 E= 5.415813D-01
MO Center= -5.0D-01, 2.0D-13, -3.4D-14, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.847332 1 Ca py 23 -1.221569 1 Ca py
29 -1.119708 1 Ca py 32 0.685971 1 Ca py
27 -0.311539 1 Ca pz 17 -0.293308 1 Ca py
13 0.207966 1 Ca py 24 0.206008 1 Ca pz
30 0.188828 1 Ca pz 33 -0.115685 1 Ca pz
Vector 43 Occ=0.000000D+00 E= 5.449995D-01
MO Center= -5.0D-01, 1.3D-13, 7.6D-13, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.845633 1 Ca pz 24 -1.218260 1 Ca pz
30 -1.122565 1 Ca pz 33 0.692170 1 Ca pz
26 0.311253 1 Ca py 18 -0.295773 1 Ca pz
14 0.207157 1 Ca pz 23 -0.205452 1 Ca py
29 -0.189315 1 Ca py 48 -0.121250 1 Ca dxz
Vector 44 Occ=0.000000D+00 E= 7.245149D-01
MO Center= -6.0D-01, -1.2D-15, 2.6D-15, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 3.915855 2 O s 7 -2.608582 1 Ca s
25 -2.181284 1 Ca px 6 -1.940341 1 Ca s
28 -1.864264 1 Ca px 46 -1.777940 1 Ca dxx
66 -1.677108 2 O px 22 1.281014 1 Ca px
40 0.648518 1 Ca dxx 5 0.574789 1 Ca s
Vector 45 Occ=0.000000D+00 E= 7.611113D-01
MO Center= -9.3D-03, 8.6D-16, 2.3D-14, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.128081 1 Ca s 61 -2.739926 2 O s
5 -2.537740 1 Ca s 7 2.480508 1 Ca s
43 -2.478228 1 Ca dyy 45 -2.479191 1 Ca dzz
40 -2.247015 1 Ca dxx 8 -1.650997 1 Ca s
65 1.383312 2 O s 57 0.991409 2 O s
Vector 46 Occ=0.000000D+00 E= 8.527150D-01
MO Center= 1.5D+00, 2.1D-15, 2.6D-15, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 6.529123 2 O s 65 -3.730674 2 O s
6 2.628624 1 Ca s 57 -2.324816 2 O s
7 2.208792 1 Ca s 75 -1.220784 2 O dxx
78 -1.121475 2 O dyy 80 -1.126465 2 O dzz
40 -0.989580 1 Ca dxx 5 -0.977454 1 Ca s
Vector 47 Occ=0.000000D+00 E= 9.569290D-01
MO Center= 1.4D+00, -1.7D-15, 5.6D-17, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.642789 2 O py 59 -0.902919 2 O py
67 -0.838532 2 O py 64 -0.262813 2 O pz
55 -0.259178 2 O py 26 -0.203584 1 Ca py
35 -0.167638 1 Ca dxy 29 0.146868 1 Ca py
60 0.144909 2 O pz 68 0.134223 2 O pz
Vector 48 Occ=0.000000D+00 E= 9.585790D-01
MO Center= 1.4D+00, -7.5D-16, -4.5D-15, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.663071 2 O pz 60 -0.860524 2 O pz
68 -0.839631 2 O pz 63 0.266403 2 O py
56 -0.260167 2 O pz 27 -0.213502 1 Ca pz
36 -0.172451 1 Ca dxz 48 -0.153425 1 Ca dxz
30 0.142730 1 Ca pz 59 -0.137390 2 O py
Vector 49 Occ=0.000000D+00 E= 1.114282D+00
MO Center= 1.4D+00, 1.1D-15, 2.1D-15, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 8.313109 1 Ca s 6 3.688128 1 Ca s
61 2.475014 2 O s 5 -2.125777 1 Ca s
46 -2.084838 1 Ca dxx 62 -2.070248 2 O px
65 -1.985096 2 O s 40 -1.962019 1 Ca dxx
49 -1.855555 1 Ca dyy 51 -1.862730 1 Ca dzz
Vector 50 Occ=0.000000D+00 E= 1.406750D+00
MO Center= 1.5D+00, -4.3D-18, 2.6D-16, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.644090 2 O dyz 78 0.285192 2 O dyy
80 -0.285224 2 O dzz 50 -0.147944 1 Ca dyz
38 0.034386 1 Ca dyz 49 -0.025670 1 Ca dyy
51 0.025659 1 Ca dzz
Vector 51 Occ=0.000000D+00 E= 1.417970D+00
MO Center= 1.5D+00, -3.5D-16, 1.5D-16, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -0.846132 2 O dzz 78 0.799879 2 O dyy
79 -0.571090 2 O dyz 6 0.129673 1 Ca s
49 -0.091857 1 Ca dyy 7 0.076437 1 Ca s
5 -0.059502 1 Ca s 51 0.055938 1 Ca dzz
45 -0.053948 1 Ca dzz 50 0.051278 1 Ca dyz
Vector 52 Occ=0.000000D+00 E= 1.441822D+00
MO Center= 1.3D+00, -3.0D-16, 6.2D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.714325 2 O dxy 47 0.627236 1 Ca dxy
35 0.442999 1 Ca dxy 41 -0.439683 1 Ca dxy
67 -0.326816 2 O py 77 -0.286978 2 O dxz
26 0.234307 1 Ca py 23 -0.131540 1 Ca py
29 0.120350 1 Ca py 48 -0.104989 1 Ca dxz
Vector 53 Occ=0.000000D+00 E= 1.445841D+00
MO Center= 1.3D+00, -8.1D-18, 2.6D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.713659 2 O dxz 48 0.639891 1 Ca dxz
36 0.444011 1 Ca dxz 42 -0.442021 1 Ca dxz
68 -0.335106 2 O pz 76 0.286866 2 O dxy
27 0.235545 1 Ca pz 24 -0.132415 1 Ca pz
30 0.126369 1 Ca pz 47 0.107128 1 Ca dxy
Vector 54 Occ=0.000000D+00 E= 1.637105D+00
MO Center= 5.4D-01, 1.7D-16, -1.1D-16, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.400269 1 Ca s 65 2.341880 2 O s
7 -1.612537 1 Ca s 28 -1.224472 1 Ca px
25 -1.049063 1 Ca px 43 -1.041948 1 Ca dyy
45 -1.027464 1 Ca dzz 5 -0.924627 1 Ca s
34 -0.890024 1 Ca dxx 66 -0.875101 2 O px
Vector 55 Occ=0.000000D+00 E= 1.880682D+00
MO Center= -5.1D-01, -6.1D-16, -5.8D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -2.128613 1 Ca dyz 38 1.949148 1 Ca dyz
50 0.668610 1 Ca dyz 45 -0.418401 1 Ca dzz
43 0.406969 1 Ca dyy 37 -0.377742 1 Ca dyy
39 0.378127 1 Ca dzz 51 0.137951 1 Ca dzz
49 -0.121001 1 Ca dyy 79 -0.038339 2 O dyz
Vector 56 Occ=0.000000D+00 E= 1.880720D+00
MO Center= -5.1D-01, 7.0D-16, -1.9D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.070964 1 Ca dzz 43 -1.057550 1 Ca dyy
37 0.974326 1 Ca dyy 39 -0.974781 1 Ca dzz
44 -0.825581 1 Ca dyz 38 0.755908 1 Ca dyz
51 -0.344143 1 Ca dzz 49 0.324157 1 Ca dyy
50 0.259514 1 Ca dyz 7 0.036856 1 Ca s
Vector 57 Occ=0.000000D+00 E= 1.959705D+00
MO Center= -3.7D-01, -8.9D-17, 2.5D-17, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.277670 1 Ca dxy 35 -2.012262 1 Ca dxy
47 -0.785964 1 Ca dxy 76 0.416773 2 O dxy
42 -0.385212 1 Ca dxz 36 0.340321 1 Ca dxz
67 0.245558 2 O py 63 -0.141249 2 O py
48 0.132931 1 Ca dxz 29 -0.120856 1 Ca py
Vector 58 Occ=0.000000D+00 E= 1.965325D+00
MO Center= -3.7D-01, -3.0D-17, -3.2D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.280230 1 Ca dxz 36 -2.009552 1 Ca dxz
48 -0.792326 1 Ca dxz 77 0.417622 2 O dxz
41 0.385643 1 Ca dxy 35 -0.339869 1 Ca dxy
68 0.245416 2 O pz 64 -0.140859 2 O pz
47 -0.133998 1 Ca dxy 30 -0.125984 1 Ca pz
Vector 59 Occ=0.000000D+00 E= 2.381509D+00
MO Center= 1.0D-01, 1.2D-16, -1.0D-16, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.599673 1 Ca s 61 2.367298 2 O s
40 -2.151179 1 Ca dxx 65 -1.564132 2 O s
62 -1.084291 2 O px 25 -1.031917 1 Ca px
34 0.988750 1 Ca dxx 28 0.853701 1 Ca px
6 0.845302 1 Ca s 78 -0.826157 2 O dyy
Vector 60 Occ=0.000000D+00 E= 2.848259D+00
MO Center= 1.5D+00, -1.3D-17, 7.6D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 6.934970 2 O s 65 -2.311698 2 O s
78 -2.302407 2 O dyy 80 -2.299079 2 O dzz
75 -2.248961 2 O dxx 7 0.928890 1 Ca s
57 -0.739219 2 O s 66 0.471106 2 O px
53 -0.384628 2 O s 28 0.359255 1 Ca px
Vector 61 Occ=0.000000D+00 E= 3.867138D+00
MO Center= -6.3D-01, 1.0D-14, 2.6D-13, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 24.916700 1 Ca s 5 -13.484604 1 Ca s
40 -6.223276 1 Ca dxx 43 -5.887742 1 Ca dyy
45 -5.888681 1 Ca dzz 7 3.097909 1 Ca s
37 -1.688491 1 Ca dyy 39 -1.687898 1 Ca dzz
4 1.572662 1 Ca s 34 -1.519499 1 Ca dxx
Vector 62 Occ=0.000000D+00 E= 3.962438D+00
MO Center= -5.1D-01, 3.1D-14, -5.1D-15, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.457370 1 Ca py 20 -2.116456 1 Ca py
26 -1.233516 1 Ca py 13 0.626643 1 Ca py
24 -0.409521 1 Ca pz 29 0.398134 1 Ca py
21 0.352708 1 Ca pz 32 -0.217019 1 Ca py
27 0.205566 1 Ca pz 14 -0.104430 1 Ca pz
Vector 63 Occ=0.000000D+00 E= 3.964855D+00
MO Center= -5.1D-01, -4.1D-14, -2.5D-13, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.457765 1 Ca pz 21 -2.116350 1 Ca pz
27 -1.233844 1 Ca pz 14 0.626494 1 Ca pz
23 0.409587 1 Ca py 30 0.397459 1 Ca pz
20 -0.352690 1 Ca py 33 -0.216905 1 Ca pz
26 -0.205620 1 Ca py 13 0.104405 1 Ca py
Vector 64 Occ=0.000000D+00 E= 4.116298D+00
MO Center= -3.5D-01, -3.9D-19, -9.5D-15, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.953895 1 Ca s 5 -3.308211 1 Ca s
22 2.691547 1 Ca px 19 -2.152018 1 Ca px
25 -1.715535 1 Ca px 40 -1.628812 1 Ca dxx
43 -1.452021 1 Ca dyy 45 -1.452380 1 Ca dzz
65 0.849012 2 O s 46 -0.634336 1 Ca dxx
Vector 65 Occ=0.000000D+00 E= 4.943642D+00
MO Center= 1.5D+00, -1.2D-16, -6.5D-16, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.501982 2 O pz 56 -1.259664 2 O pz
64 -0.869271 2 O pz 68 0.353637 2 O pz
59 0.260259 2 O py 55 -0.218353 2 O py
63 -0.150586 2 O py 42 0.082562 1 Ca dxz
67 0.061268 2 O py 33 -0.060024 1 Ca pz
Vector 66 Occ=0.000000D+00 E= 4.950162D+00
MO Center= 1.5D+00, 5.3D-17, -4.4D-17, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.486944 2 O py 55 -1.265450 2 O py
63 -0.852260 2 O py 67 0.347900 2 O py
60 -0.257787 2 O pz 56 0.219305 2 O pz
64 0.147793 2 O pz 41 0.079772 1 Ca dxy
68 -0.060324 2 O pz 32 -0.059251 1 Ca py
Vector 67 Occ=0.000000D+00 E= 5.037557D+00
MO Center= 1.5D+00, 4.2D-18, -2.3D-17, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.803213 1 Ca s 58 1.614103 2 O px
54 -1.284692 2 O px 62 -1.157142 2 O px
61 0.948837 2 O s 66 0.606944 2 O px
46 -0.534002 1 Ca dxx 65 -0.496334 2 O s
49 -0.385181 1 Ca dyy 51 -0.385551 1 Ca dzz
Vector 68 Occ=0.000000D+00 E= 6.653137D+00
MO Center= 1.5D+00, 1.1D-16, 3.1D-17, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.773765 2 O dyz 79 -0.811013 2 O dyz
74 -0.410390 2 O dzz 72 0.397741 2 O dyy
80 0.187924 2 O dzz 78 -0.181043 2 O dyy
50 0.050896 1 Ca dyz
Vector 69 Occ=0.000000D+00 E= 6.655343D+00
MO Center= 1.5D+00, 1.5D-16, 2.2D-16, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.948631 2 O dzz 72 -0.814412 2 O dyy
73 0.805501 2 O dyz 80 -0.437157 2 O dzz
79 -0.366505 2 O dyz 78 0.363861 2 O dyy
6 0.177665 1 Ca s 69 -0.115411 2 O dxx
5 -0.089202 1 Ca s 40 -0.083223 1 Ca dxx
Vector 70 Occ=0.000000D+00 E= 6.657761D+00
MO Center= 1.5D+00, -1.9D-16, -5.9D-17, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.930871 2 O dxz 77 -0.932257 2 O dxz
70 0.327703 2 O dxy 76 -0.158222 2 O dxy
48 -0.138569 1 Ca dxz 27 -0.096487 1 Ca pz
24 0.093689 1 Ca pz 42 -0.085569 1 Ca dxz
68 0.071516 2 O pz 36 0.054785 1 Ca dxz
Vector 71 Occ=0.000000D+00 E= 6.696390D+00
MO Center= 1.5D+00, -1.0D-16, 3.6D-17, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.930860 2 O dxy 76 -0.932258 2 O dxy
71 -0.327702 2 O dxz 77 0.158220 2 O dxz
47 -0.138681 1 Ca dxy 26 -0.096374 1 Ca py
23 0.093312 1 Ca py 41 -0.085650 1 Ca dxy
67 0.070678 2 O py 35 0.054704 1 Ca dxy
Vector 72 Occ=0.000000D+00 E= 6.908141D+00
MO Center= 1.5D+00, -8.2D-18, -5.3D-17, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.613787 1 Ca s 69 -1.147283 2 O dxx
5 -0.836721 1 Ca s 40 -0.766511 1 Ca dxx
61 0.712988 2 O s 72 0.672413 2 O dyy
75 0.561995 2 O dxx 78 -0.548166 2 O dyy
25 -0.492617 1 Ca px 74 0.477422 2 O dzz
Vector 73 Occ=0.000000D+00 E= 1.666016D+01
MO Center= -4.2D-01, -3.8D-17, -6.3D-16, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 36.156119 1 Ca s 5 -9.890247 1 Ca s
40 -7.807724 1 Ca dxx 43 -7.679754 1 Ca dyy
45 -7.679796 1 Ca dzz 37 -6.933723 1 Ca dyy
39 -6.933731 1 Ca dzz 34 -6.879050 1 Ca dxx
3 -4.457461 1 Ca s 4 4.170500 1 Ca s
Vector 74 Occ=0.000000D+00 E= 1.720254D+01
MO Center= 1.4D+00, -1.1D-18, 1.1D-17, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 7.855708 2 O s 6 7.040608 1 Ca s
61 4.821857 2 O s 69 -3.234526 2 O dxx
72 -3.228232 2 O dyy 74 -3.224942 2 O dzz
78 -2.430005 2 O dyy 80 -2.431322 2 O dzz
75 -2.393965 2 O dxx 5 -2.256476 1 Ca s
Vector 75 Occ=0.000000D+00 E= 3.219425D+01
MO Center= -5.1D-01, -7.1D-17, 1.8D-15, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 94.582925 1 Ca s 34 -27.667706 1 Ca dxx
37 -27.737437 1 Ca dyy 39 -27.737453 1 Ca dzz
40 -19.253038 1 Ca dxx 43 -19.080250 1 Ca dyy
45 -19.080272 1 Ca dzz 4 -5.385233 1 Ca s
3 -3.870136 1 Ca s 7 3.406294 1 Ca s
Vector 76 Occ=0.000000D+00 E= 6.507756D+01
MO Center= 1.5D+00, -1.4D-20, 1.3D-17, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 5.281234 2 O s 61 4.469733 2 O s
53 -4.186240 2 O s 52 2.682581 2 O s
6 2.249080 1 Ca s 69 -2.184222 2 O dxx
72 -2.178528 2 O dyy 74 -2.178852 2 O dzz
78 -2.060065 2 O dyy 80 -2.059830 2 O dzz
Vector 77 Occ=0.000000D+00 E= 1.087608D+02
MO Center= -5.1D-01, 2.7D-18, 3.3D-17, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.103147 1 Ca pz 14 -0.759476 1 Ca pz
21 0.613238 1 Ca pz 24 -0.442191 1 Ca pz
27 0.193098 1 Ca pz 10 0.187754 1 Ca py
13 -0.129262 1 Ca py 20 0.104372 1 Ca py
23 -0.075260 1 Ca py 30 -0.062647 1 Ca pz
Vector 78 Occ=0.000000D+00 E= 1.087609D+02
MO Center= -5.1D-01, -3.2D-18, 1.6D-17, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.103147 1 Ca py 13 -0.759470 1 Ca py
20 0.613228 1 Ca py 23 -0.442182 1 Ca py
26 0.193093 1 Ca py 11 -0.187754 1 Ca pz
14 0.129261 1 Ca pz 21 -0.104371 1 Ca pz
24 0.075259 1 Ca pz 29 -0.062650 1 Ca py
Vector 79 Occ=0.000000D+00 E= 1.088823D+02
MO Center= -5.1D-01, 6.1D-20, 1.5D-17, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.119439 1 Ca px 12 -0.773859 1 Ca px
19 0.639937 1 Ca px 6 -0.516131 1 Ca s
22 -0.494424 1 Ca px 25 0.267803 1 Ca px
65 -0.160233 2 O s 40 0.123772 1 Ca dxx
37 0.117519 1 Ca dyy 39 0.117520 1 Ca dzz
Vector 80 Occ=0.000000D+00 E= 3.397430D+02
MO Center= -5.1D-01, 1.2D-19, 1.5D-16, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 22.746372 1 Ca s 34 -7.231294 1 Ca dxx
37 -7.244264 1 Ca dyy 39 -7.244264 1 Ca dzz
40 -4.567927 1 Ca dxx 43 -4.535276 1 Ca dyy
45 -4.535276 1 Ca dzz 4 -2.737806 1 Ca s
5 2.485836 1 Ca s 2 -2.028905 1 Ca s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.998 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 14 12 13 15 16 17 20 19 18
overlap 0.997 0.903 0.999 0.999 0.996 0.997 1.000 0.894 1.000 0.890
alpha 21 22 23 24 25 26 27 28 29 30
beta 22 21 23 24 26 25 27 28 30 29
overlap 0.913 0.998 0.999 0.999 0.986 0.999 0.999 0.998 0.998 1.000
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 35 37 36 39 38 40
overlap 0.993 0.974 0.999 0.982 0.985 1.000 0.997 1.000 0.999 1.000
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 51
overlap 0.999 0.999 1.000 0.999 0.998 0.999 0.996 1.000 0.999 0.996
alpha 51 52 53 54 55 56 57 58 59 60
beta 50 52 53 54 55 56 57 58 59 60
overlap 1.000 1.000 1.000 0.997 0.896 0.896 1.000 1.000 1.000 1.000
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 66 65 67 69 68 71
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.973 0.996 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 72 73 74 75 76 78 77 79 80
overlap 1.000 0.978 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7550 (Exact = 0.7500)
center of mass
--------------
x = 0.11755399 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 162.161734656439 0.000000000000
0.000000000000 0.000000000000 162.161734656439
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -14.000000 -13.000000 28.000000
1 1 0 0 -3.216474 -4.638815 -1.855874 3.278215
1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000
1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 2 0 0 -13.661792 -51.518912 -43.647675 81.504794
2 1 1 0 0.000000 0.000000 0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -9.893876 -5.597832 -4.296045 0.000000
2 0 1 1 -0.199057 -0.010672 -0.188384 0.000000
2 0 0 2 -11.042336 -5.659422 -5.382914 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 27
Alpha electrons : 14
Beta electrons : 13
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 80
number of shells: 31
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ca 1.80 112 19.0 590
O 0.60 49 12.0 434
Grid pruning is: on
Number of quadrature shells: 161
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=m06-2x formula=Ca1O1 charge=1 mult=2
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ca -0.959430 0.000000 0.000000 0.000027 -0.000000 -0.000000
2 O 2.808351 0.000000 0.000000 -0.000027 0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.71 |
----------------------------------------
| WALL | 0.01 | 0.88 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -752.51801997 -1.6D-07 0.00003 0.00003 0.00037 0.00063 55.0
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 1.99382 -0.00003
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -752.51801997 -1.6D-07 0.00003 0.00003 0.00037 0.00063 55.0
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 1.99382 -0.00003
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Ca 20.0000 -0.50770837 0.00000000 0.00000000
2 O 8.0000 1.48611551 0.00000000 0.00000000
Atomic Mass
-----------
Ca 39.962590
O 15.994910
Effective nuclear repulsion energy (a.u.) 42.4653154273
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
3.2782148926 0.0000000000 0.0000000000
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 1.99382 -0.28913
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 O | 1 Ca | 3.76778 | 1.99382
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
Task times cpu: 44.3s wall: 53.8s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
MetaGGA xc detected
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Ca1O1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ca 6-311++G(2d,2p) 20 51 9s8p3d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 27
Alpha electrons : 14
Beta electrons : 13
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 80
number of shells: 31
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ca 1.80 112 19.0 590
O 0.60 49 12.0 434
Grid pruning is: on
Number of quadrature shells: 161
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: ovcb theory=dft xc=m06-2x formula=Ca1O1 charge=1 mult=2
Time after variat. SCF: 56.5
Time prior to 1st pass: 56.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255792
Stack Space remaining (MW): 62.26 62258404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -752.5180199781 -7.95D+02 1.22D-07 6.42D-11 57.5
4.11D-07 3.90D-10
d= 0,ls=0.0,diis 2 -752.5180199794 -1.23D-09 5.40D-08 4.46D-11 58.2
3.48D-07 3.85D-10
Total DFT energy = -752.518019979376
One electron energy = -1110.317316389154
Coulomb energy = 359.856691684061
Exchange-Corr. energy = -44.522710701589
Nuclear repulsion energy = 42.465315427305
Numeric. integr. density = 27.000001208094
Total iterative time = 1.7s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.469610D+02
MO Center= -5.1D-01, 9.0D-20, 1.5D-17, r^2= 2.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.684975 1 Ca s 1 0.384341 1 Ca s
3 0.033412 1 Ca s 6 0.026626 1 Ca s
Vector 2 Occ=1.000000D+00 E=-1.979329D+01
MO Center= 1.5D+00, 5.9D-18, -8.3D-18, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.553904 2 O s 53 0.464281 2 O s
Vector 3 Occ=1.000000D+00 E=-1.606950D+01
MO Center= -5.1D-01, 6.6D-16, 2.2D-17, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.569881 1 Ca s 3 0.526424 1 Ca s
2 -0.341119 1 Ca s 1 -0.121095 1 Ca s
6 -0.098896 1 Ca s 5 0.090287 1 Ca s
Vector 4 Occ=1.000000D+00 E=-1.318414D+01
MO Center= -5.1D-01, -7.0D-16, 1.5D-16, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.904722 1 Ca py 14 -0.152399 1 Ca pz
10 0.094983 1 Ca py 20 0.076168 1 Ca py
Vector 5 Occ=1.000000D+00 E=-1.318341D+01
MO Center= -5.1D-01, -3.6D-17, -2.5D-16, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.904746 1 Ca pz 13 0.152403 1 Ca py
11 0.094987 1 Ca pz 21 0.076115 1 Ca pz
Vector 6 Occ=1.000000D+00 E=-1.318276D+01
MO Center= -5.1D-01, -2.2D-18, 9.9D-17, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.917547 1 Ca px 9 0.096339 1 Ca px
19 0.077170 1 Ca px
Vector 7 Occ=1.000000D+00 E=-2.174509D+00
MO Center= -5.2D-01, -1.8D-15, -4.1D-17, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.597146 1 Ca s 6 0.590395 1 Ca s
4 -0.468082 1 Ca s 3 -0.266732 1 Ca s
2 0.127302 1 Ca s 1 0.042422 1 Ca s
43 0.028211 1 Ca dyy 45 0.027070 1 Ca dzz
Vector 8 Occ=1.000000D+00 E=-1.420485D+00
MO Center= -3.7D-01, 1.1D-16, -1.0D-15, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.562324 1 Ca px 12 -0.317046 1 Ca px
25 0.271514 1 Ca px 19 0.268535 1 Ca px
57 0.135738 2 O s 61 0.085191 2 O s
53 -0.046166 2 O s 58 -0.034297 2 O px
9 -0.030464 1 Ca px 52 -0.029878 2 O s
Vector 9 Occ=1.000000D+00 E=-1.413516D+00
MO Center= -5.1D-01, 1.5D-15, -3.7D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.589405 1 Ca py 13 -0.328698 1 Ca py
26 0.279724 1 Ca py 20 0.277205 1 Ca py
24 -0.099287 1 Ca pz 14 0.055370 1 Ca pz
27 -0.047120 1 Ca pz 21 -0.046696 1 Ca pz
10 -0.031584 1 Ca py
Vector 10 Occ=1.000000D+00 E=-1.410447D+00
MO Center= -5.1D-01, 2.3D-16, 2.0D-15, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.589426 1 Ca pz 14 -0.328848 1 Ca pz
27 0.279317 1 Ca pz 21 0.277578 1 Ca pz
23 0.099291 1 Ca py 13 -0.055395 1 Ca py
26 0.047051 1 Ca py 20 0.046759 1 Ca py
11 -0.031599 1 Ca pz
Vector 11 Occ=1.000000D+00 E=-1.175645D+00
MO Center= 1.3D+00, 2.6D-17, 7.2D-16, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.558674 2 O s 61 0.465404 2 O s
22 -0.193734 1 Ca px 53 -0.190483 2 O s
52 -0.122974 2 O s 12 0.105103 1 Ca px
19 -0.093014 1 Ca px 25 -0.087350 1 Ca px
6 -0.075513 1 Ca s 7 0.064163 1 Ca s
Vector 12 Occ=1.000000D+00 E=-6.097887D-01
MO Center= 1.4D+00, 6.6D-16, -2.0D-16, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.431511 2 O py 63 0.413956 2 O py
55 0.297227 2 O py 47 0.120853 1 Ca dxy
41 0.084829 1 Ca dxy 60 -0.072697 2 O pz
35 0.070723 1 Ca dxy 64 -0.069739 2 O pz
23 -0.053735 1 Ca py 56 -0.050074 2 O pz
Vector 13 Occ=1.000000D+00 E=-5.618107D-01
MO Center= 1.4D+00, -3.6D-17, 8.5D-16, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.429198 2 O px 58 0.423250 2 O px
7 -0.314764 1 Ca s 54 0.290758 2 O px
65 0.212789 2 O s 6 0.165332 1 Ca s
57 0.114864 2 O s 22 0.113282 1 Ca px
40 -0.109538 1 Ca dxx 28 -0.101560 1 Ca px
Vector 14 Occ=1.000000D+00 E=-5.503875D-01
MO Center= 1.4D+00, -6.5D-17, -3.2D-16, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.416174 2 O pz 64 0.409222 2 O pz
56 0.286840 2 O pz 48 0.156866 1 Ca dxz
42 0.107471 1 Ca dxz 36 0.091759 1 Ca dxz
59 0.070113 2 O py 63 0.068942 2 O py
24 -0.058327 1 Ca pz 30 0.055101 1 Ca pz
Vector 15 Occ=0.000000D+00 E=-2.588651D-01
MO Center= -1.2D+00, 1.1D-14, -1.1D-14, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.651844 1 Ca s 8 0.375179 1 Ca s
28 -0.303422 1 Ca px 6 -0.249221 1 Ca s
5 -0.207721 1 Ca s 4 0.124709 1 Ca s
51 0.097262 1 Ca dzz 49 0.089496 1 Ca dyy
22 0.085648 1 Ca px 40 -0.072805 1 Ca dxx
Vector 16 Occ=0.000000D+00 E=-1.869925D-01
MO Center= -1.1D+00, 2.4D-14, -2.3D-14, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.742600 1 Ca py 47 -0.611129 1 Ca dxy
35 -0.289042 1 Ca dxy 41 -0.268545 1 Ca dxy
32 0.228925 1 Ca py 23 -0.149892 1 Ca py
30 -0.125440 1 Ca pz 67 -0.108586 2 O py
48 0.103214 1 Ca dxz 13 0.065903 1 Ca py
Vector 17 Occ=0.000000D+00 E=-1.856244D-01
MO Center= -1.1D+00, 3.0D-14, -1.4D-16, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.760069 1 Ca pz 48 -0.597187 1 Ca dxz
36 -0.282122 1 Ca dxz 42 -0.260767 1 Ca dxz
33 0.214662 1 Ca pz 24 -0.153788 1 Ca pz
29 0.128371 1 Ca py 68 -0.108623 2 O pz
47 -0.100878 1 Ca dxy 14 0.067239 1 Ca pz
Vector 18 Occ=0.000000D+00 E=-1.731396D-01
MO Center= -1.1D+00, -4.5D-16, -7.1D-15, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.877427 1 Ca px 7 0.779027 1 Ca s
65 -0.716054 2 O s 46 -0.484122 1 Ca dxx
61 0.354348 2 O s 40 -0.234209 1 Ca dxx
31 0.223337 1 Ca px 51 0.215065 1 Ca dzz
34 -0.202628 1 Ca dxx 22 -0.151049 1 Ca px
Vector 19 Occ=0.000000D+00 E=-1.723589D-01
MO Center= -5.1D-01, -2.4D-14, 2.6D-14, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.042973 1 Ca dyz 38 0.550458 1 Ca dyz
44 0.536485 1 Ca dyz 49 0.170802 1 Ca dyy
51 -0.171427 1 Ca dzz 39 -0.090769 1 Ca dzz
37 0.089810 1 Ca dyy 45 -0.088278 1 Ca dzz
43 0.087681 1 Ca dyy
Vector 20 Occ=0.000000D+00 E=-1.720816D-01
MO Center= -5.3D-01, -4.6D-14, 9.5D-15, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.520155 1 Ca dyy 51 -0.497735 1 Ca dzz
50 -0.332699 1 Ca dyz 37 0.290491 1 Ca dyy
43 0.276523 1 Ca dyy 39 -0.248385 1 Ca dzz
45 -0.249379 1 Ca dzz 7 0.201552 1 Ca s
28 0.186233 1 Ca px 38 -0.176169 1 Ca dyz
Vector 21 Occ=0.000000D+00 E=-1.256571D-01
MO Center= -2.3D-01, -1.1D-14, 3.2D-16, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.918899 1 Ca dxy 35 0.519993 1 Ca dxy
41 0.512632 1 Ca dxy 32 0.415304 1 Ca py
29 0.340041 1 Ca py 63 -0.189385 2 O py
48 -0.154821 1 Ca dxz 67 -0.134267 2 O py
59 -0.129886 2 O py 55 -0.093203 2 O py
Vector 22 Occ=0.000000D+00 E=-1.201914D-01
MO Center= -2.1D-01, 6.3D-16, 1.7D-14, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.936398 1 Ca dxz 36 0.522623 1 Ca dxz
42 0.506455 1 Ca dxz 33 0.405352 1 Ca pz
30 0.341327 1 Ca pz 64 -0.218862 2 O pz
47 0.157765 1 Ca dxy 68 -0.148353 2 O pz
60 -0.138771 2 O pz 56 -0.101763 2 O pz
Vector 23 Occ=0.000000D+00 E=-9.064734D-02
MO Center= -8.3D-01, 7.8D-15, 2.7D-14, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.033868 1 Ca s 15 -0.810300 1 Ca s
8 -0.744797 1 Ca s 28 -0.483887 1 Ca px
65 0.419854 2 O s 46 -0.194912 1 Ca dxx
5 -0.161361 1 Ca s 40 -0.116628 1 Ca dxx
16 0.093366 1 Ca px 34 -0.087399 1 Ca dxx
Vector 24 Occ=0.000000D+00 E=-8.045973D-02
MO Center= -8.9D-01, -3.7D-15, 3.9D-15, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.778084 1 Ca px 46 0.401374 1 Ca dxx
65 -0.361023 2 O s 8 0.356489 1 Ca s
7 0.284054 1 Ca s 61 -0.282165 2 O s
16 0.276179 1 Ca px 15 -0.213185 1 Ca s
51 -0.173711 1 Ca dzz 49 -0.170466 1 Ca dyy
Vector 25 Occ=0.000000D+00 E=-6.270321D-02
MO Center= -4.4D-01, 4.4D-16, -5.0D-16, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.833603 1 Ca py 29 -0.697789 1 Ca py
32 0.245450 1 Ca py 47 -0.147258 1 Ca dxy
18 -0.138767 1 Ca pz 41 -0.117177 1 Ca dxy
30 0.116313 1 Ca pz 35 -0.112002 1 Ca dxy
67 0.095887 2 O py 23 0.093297 1 Ca py
Vector 26 Occ=0.000000D+00 E=-6.199163D-02
MO Center= -4.4D-01, -1.3D-14, -8.3D-14, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.849079 1 Ca pz 30 -0.684584 1 Ca pz
33 0.223469 1 Ca pz 48 -0.162365 1 Ca dxz
17 0.141540 1 Ca py 42 -0.117064 1 Ca dxz
36 -0.115590 1 Ca dxz 29 -0.113961 1 Ca py
68 0.095683 2 O pz 24 0.089092 1 Ca pz
Vector 27 Occ=0.000000D+00 E=-3.844458D-02
MO Center= 5.5D-01, 4.3D-15, 8.2D-15, r^2= 6.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.547832 1 Ca px 31 -1.392231 1 Ca px
7 -0.508394 1 Ca s 65 0.405759 2 O s
15 0.271799 1 Ca s 46 -0.253937 1 Ca dxx
8 -0.230042 1 Ca s 61 0.194398 2 O s
51 0.159532 1 Ca dzz 49 0.158017 1 Ca dyy
Vector 28 Occ=0.000000D+00 E=-2.814783D-02
MO Center= -1.3D+00, 2.1D-13, -6.1D-14, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.450944 1 Ca s 7 -2.649104 1 Ca s
15 -1.583429 1 Ca s 28 0.904234 1 Ca px
65 -0.845321 2 O s 31 -0.645944 1 Ca px
46 0.390327 1 Ca dxx 5 0.368629 1 Ca s
16 0.330329 1 Ca px 40 0.251481 1 Ca dxx
Vector 29 Occ=0.000000D+00 E=-1.991273D-02
MO Center= -4.3D-01, -2.1D-13, 3.4D-14, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.091801 1 Ca py 17 -1.499582 1 Ca py
29 -1.159935 1 Ca py 33 -0.346278 1 Ca pz
18 0.248329 1 Ca pz 30 0.191997 1 Ca pz
23 0.117621 1 Ca py 67 0.107939 2 O py
41 -0.096654 1 Ca dxy 35 -0.089231 1 Ca dxy
Vector 30 Occ=0.000000D+00 E=-1.905816D-02
MO Center= -4.3D-01, 1.1D-14, 7.1D-14, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.100540 1 Ca pz 18 -1.492162 1 Ca pz
30 -1.161905 1 Ca pz 32 0.347799 1 Ca py
17 -0.246981 1 Ca py 29 -0.192402 1 Ca py
24 0.114999 1 Ca pz 68 0.103161 2 O pz
48 -0.096477 1 Ca dxz 42 -0.092742 1 Ca dxz
Vector 31 Occ=0.000000D+00 E= 4.132073D-02
MO Center= 1.2D-01, -1.2D-15, -8.4D-15, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.037502 1 Ca s 28 3.178004 1 Ca px
65 -2.442116 2 O s 31 -1.904202 1 Ca px
8 -1.473961 1 Ca s 66 1.269658 2 O px
16 0.861686 1 Ca px 46 0.750984 1 Ca dxx
61 -0.562010 2 O s 49 -0.416884 1 Ca dyy
Vector 32 Occ=0.000000D+00 E= 8.039481D-02
MO Center= 1.5D+00, 1.9D-15, -4.3D-16, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.572976 2 O py 63 -0.508748 2 O py
29 -0.481275 1 Ca py 32 -0.315123 1 Ca py
68 -0.264779 2 O pz 47 -0.252550 1 Ca dxy
41 -0.222094 1 Ca dxy 35 -0.207731 1 Ca dxy
17 0.128802 1 Ca py 55 -0.104413 2 O py
Vector 33 Occ=0.000000D+00 E= 8.213331D-02
MO Center= 1.5D+00, 1.3D-15, 8.0D-15, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.578007 2 O pz 64 -0.545106 2 O pz
30 -0.476413 1 Ca pz 33 -0.309680 1 Ca pz
67 0.265628 2 O py 42 -0.225185 1 Ca dxz
48 -0.225992 1 Ca dxz 36 -0.205827 1 Ca dxz
18 0.125228 1 Ca pz 56 -0.106942 2 O pz
Vector 34 Occ=0.000000D+00 E= 9.142278D-02
MO Center= 1.2D+00, -2.0D-15, -8.3D-15, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 4.662687 2 O s 7 -2.896130 1 Ca s
61 -2.314742 2 O s 28 -1.730687 1 Ca px
66 -0.550181 2 O px 6 -0.442510 1 Ca s
51 0.391241 1 Ca dzz 49 0.385315 1 Ca dyy
8 -0.346990 1 Ca s 31 -0.328918 1 Ca px
Vector 35 Occ=0.000000D+00 E= 1.410643D-01
MO Center= 1.4D+00, 1.9D-15, 1.0D-15, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 4.647308 2 O s 66 -3.322450 2 O px
7 -2.579490 1 Ca s 28 -2.533214 1 Ca px
61 -1.884222 2 O s 31 0.830137 1 Ca px
62 0.618709 2 O px 49 -0.550273 1 Ca dyy
51 -0.535644 1 Ca dzz 46 -0.402752 1 Ca dxx
Vector 36 Occ=0.000000D+00 E= 2.308200D-01
MO Center= -5.1D-01, 1.4D-15, -4.7D-16, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.435644 1 Ca dyz 44 -0.930366 1 Ca dyz
38 -0.675850 1 Ca dyz 49 0.237901 1 Ca dyy
51 -0.236421 1 Ca dzz 43 -0.153445 1 Ca dyy
45 0.153943 1 Ca dzz 37 -0.111629 1 Ca dyy
39 0.111699 1 Ca dzz
Vector 37 Occ=0.000000D+00 E= 2.310601D-01
MO Center= -5.0D-01, -3.0D-15, -4.1D-15, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.764743 1 Ca dzz 49 -0.671178 1 Ca dyy
43 0.479868 1 Ca dyy 50 0.474450 1 Ca dyz
45 -0.450005 1 Ca dzz 37 0.339832 1 Ca dyy
39 -0.335749 1 Ca dzz 44 -0.307239 1 Ca dyz
38 -0.223188 1 Ca dyz 7 -0.145153 1 Ca s
Vector 38 Occ=0.000000D+00 E= 3.030347D-01
MO Center= -2.9D-01, 4.4D-16, 1.3D-15, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.040881 1 Ca dxz 42 -0.910451 1 Ca dxz
68 -0.763666 2 O pz 36 -0.652747 1 Ca dxz
30 0.471768 1 Ca pz 47 0.344539 1 Ca dxy
41 -0.153701 1 Ca dxy 67 -0.128918 2 O py
35 -0.110196 1 Ca dxy 64 -0.099782 2 O pz
Vector 39 Occ=0.000000D+00 E= 3.045546D-01
MO Center= -2.9D-01, -2.2D-15, 3.6D-16, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.038875 1 Ca dxy 41 -0.906622 1 Ca dxy
67 -0.753953 2 O py 35 -0.654510 1 Ca dxy
29 0.468459 1 Ca py 48 -0.344201 1 Ca dxz
42 0.153056 1 Ca dxz 68 0.127285 2 O pz
36 0.110493 1 Ca dxz 63 -0.099399 2 O py
Vector 40 Occ=0.000000D+00 E= 3.298771D-01
MO Center= -1.1D+00, 7.3D-16, -1.3D-15, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 5.308420 2 O s 28 -4.036985 1 Ca px
46 -2.788853 1 Ca dxx 66 -2.148241 2 O px
7 -1.836748 1 Ca s 31 0.978972 1 Ca px
6 0.951449 1 Ca s 43 -0.673136 1 Ca dyy
45 -0.674657 1 Ca dzz 8 -0.667124 1 Ca s
Vector 41 Occ=0.000000D+00 E= 5.401081D-01
MO Center= -3.3D-01, 1.6D-12, -2.5D-12, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 27.718039 1 Ca s 49 -7.841815 1 Ca dyy
51 -7.835095 1 Ca dzz 46 -7.342761 1 Ca dxx
8 -6.501546 1 Ca s 6 4.619728 1 Ca s
5 -4.551354 1 Ca s 40 -3.730194 1 Ca dxx
43 -3.737462 1 Ca dyy 45 -3.739341 1 Ca dzz
Vector 42 Occ=0.000000D+00 E= 5.408766D-01
MO Center= -4.9D-01, -1.9D-12, 3.3D-13, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.840912 1 Ca py 23 -1.215554 1 Ca py
29 -1.123192 1 Ca py 32 0.698961 1 Ca py
27 -0.309927 1 Ca pz 17 -0.298521 1 Ca py
13 0.206840 1 Ca py 24 0.204644 1 Ca pz
30 0.189099 1 Ca pz 47 -0.134305 1 Ca dxy
Vector 43 Occ=0.000000D+00 E= 5.435812D-01
MO Center= -5.0D-01, 3.7D-13, 2.2D-12, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.844177 1 Ca pz 24 -1.218460 1 Ca pz
30 -1.118657 1 Ca pz 33 0.693084 1 Ca pz
26 0.310478 1 Ca py 18 -0.295940 1 Ca pz
14 0.207154 1 Ca pz 23 -0.205135 1 Ca py
29 -0.188329 1 Ca py 32 0.116681 1 Ca py
Vector 44 Occ=0.000000D+00 E= 7.212446D-01
MO Center= -5.4D-01, -6.6D-17, 2.4D-15, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 4.051229 2 O s 7 -2.830541 1 Ca s
25 -2.175199 1 Ca px 28 -1.892878 1 Ca px
6 -1.777310 1 Ca s 66 -1.722672 2 O px
46 -1.695335 1 Ca dxx 22 1.282888 1 Ca px
40 0.620646 1 Ca dxx 5 0.543753 1 Ca s
Vector 45 Occ=0.000000D+00 E= 7.615148D-01
MO Center= -8.3D-02, 1.9D-17, 2.5D-14, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.243359 1 Ca s 5 -2.549606 1 Ca s
43 -2.489788 1 Ca dyy 45 -2.485879 1 Ca dzz
61 -2.461336 2 O s 7 2.349291 1 Ca s
40 -2.268620 1 Ca dxx 8 -1.603682 1 Ca s
65 1.149953 2 O s 57 0.872906 2 O s
Vector 46 Occ=0.000000D+00 E= 8.536514D-01
MO Center= 1.5D+00, -2.0D-15, -1.8D-15, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 6.543484 2 O s 65 -3.753239 2 O s
57 -2.327827 2 O s 6 2.219446 1 Ca s
7 1.956655 1 Ca s 75 -1.209456 2 O dxx
80 -1.126928 2 O dzz 78 -1.100664 2 O dyy
28 0.890864 1 Ca px 40 -0.841947 1 Ca dxx
Vector 47 Occ=0.000000D+00 E= 9.071880D-01
MO Center= 1.4D+00, 2.2D-15, -3.2D-16, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.675878 2 O py 67 -0.860891 2 O py
59 -0.831430 2 O py 64 -0.282331 2 O pz
55 -0.259605 2 O py 26 -0.243019 1 Ca py
35 -0.166306 1 Ca dxy 29 0.158858 1 Ca py
47 -0.158510 1 Ca dxy 23 0.148747 1 Ca py
Vector 48 Occ=0.000000D+00 E= 9.474160D-01
MO Center= 1.4D+00, 1.1D-16, 7.0D-16, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.664557 2 O pz 60 -0.843735 2 O pz
68 -0.841051 2 O pz 63 0.280424 2 O py
56 -0.260969 2 O pz 27 -0.227317 1 Ca pz
36 -0.175365 1 Ca dxz 48 -0.153259 1 Ca dxz
30 0.151235 1 Ca pz 59 -0.142142 2 O py
Vector 49 Occ=0.000000D+00 E= 1.106197D+00
MO Center= 1.4D+00, 5.7D-16, 2.5D-15, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 8.408022 1 Ca s 6 3.699601 1 Ca s
61 2.506673 2 O s 5 -2.134700 1 Ca s
46 -2.100387 1 Ca dxx 62 -2.059980 2 O px
65 -2.046892 2 O s 40 -1.969949 1 Ca dxx
49 -1.885092 1 Ca dyy 51 -1.874573 1 Ca dzz
Vector 50 Occ=0.000000D+00 E= 1.363729D+00
MO Center= 1.5D+00, 8.1D-16, -2.4D-16, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.872928 2 O dyy 80 -0.764379 2 O dzz
79 -0.568837 2 O dyz 6 -0.272359 1 Ca s
61 -0.209024 2 O s 7 -0.129594 1 Ca s
5 0.120072 1 Ca s 43 0.112941 1 Ca dyy
51 0.105125 1 Ca dzz 45 0.103081 1 Ca dzz
Vector 51 Occ=0.000000D+00 E= 1.365543D+00
MO Center= 1.5D+00, 2.3D-16, 2.8D-16, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.640315 2 O dyz 78 0.284969 2 O dyy
80 -0.284909 2 O dzz 50 -0.154103 1 Ca dyz
38 0.034253 1 Ca dyz 49 -0.026753 1 Ca dyy
51 0.026785 1 Ca dzz
Vector 52 Occ=0.000000D+00 E= 1.407561D+00
MO Center= 1.4D+00, -1.4D-15, -2.5D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.716126 2 O dxy 47 0.636085 1 Ca dxy
35 0.406756 1 Ca dxy 41 -0.403564 1 Ca dxy
67 -0.336520 2 O py 77 -0.289124 2 O dxz
26 0.244295 1 Ca py 23 -0.138257 1 Ca py
29 0.125392 1 Ca py 48 -0.107164 1 Ca dxz
Vector 53 Occ=0.000000D+00 E= 1.434978D+00
MO Center= 1.4D+00, -1.0D-16, 4.8D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.712372 2 O dxz 48 0.632683 1 Ca dxz
36 0.433720 1 Ca dxz 42 -0.430458 1 Ca dxz
68 -0.337167 2 O pz 76 0.288492 2 O dxy
27 0.236970 1 Ca pz 24 -0.133505 1 Ca pz
30 0.124802 1 Ca pz 47 0.106591 1 Ca dxy
Vector 54 Occ=0.000000D+00 E= 1.622569D+00
MO Center= 5.5D-01, 3.1D-17, -1.8D-16, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.447028 1 Ca s 65 2.361334 2 O s
7 -1.616044 1 Ca s 28 -1.223196 1 Ca px
25 -1.074335 1 Ca px 43 -1.047575 1 Ca dyy
45 -1.042324 1 Ca dzz 5 -0.937659 1 Ca s
34 -0.881104 1 Ca dxx 66 -0.881787 2 O px
Vector 55 Occ=0.000000D+00 E= 1.881108D+00
MO Center= -5.1D-01, 1.1D-16, -1.7D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -2.273958 1 Ca dyz 38 2.081781 1 Ca dyz
50 0.715608 1 Ca dyz 43 -0.106845 1 Ca dyy
45 0.101080 1 Ca dzz 39 -0.095712 1 Ca dzz
37 0.094640 1 Ca dyy 79 -0.039562 2 O dyz
51 -0.034275 1 Ca dzz 49 0.031152 1 Ca dyy
Vector 56 Occ=0.000000D+00 E= 1.881176D+00
MO Center= -5.1D-01, -3.8D-16, -2.2D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.148588 1 Ca dzz 43 -1.125400 1 Ca dyy
37 1.043007 1 Ca dyy 39 -1.038734 1 Ca dzz
49 0.364095 1 Ca dyy 51 -0.351569 1 Ca dzz
44 0.207921 1 Ca dyz 38 -0.190344 1 Ca dyz
50 -0.065443 1 Ca dyz 6 -0.031249 1 Ca s
Vector 57 Occ=0.000000D+00 E= 1.958793D+00
MO Center= -3.9D-01, 7.5D-17, -4.0D-17, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.286858 1 Ca dxy 35 -2.018803 1 Ca dxy
47 -0.803084 1 Ca dxy 42 -0.385502 1 Ca dxz
76 0.385446 2 O dxy 36 0.340315 1 Ca dxz
67 0.246377 2 O py 48 0.135378 1 Ca dxz
63 -0.134018 2 O py 29 -0.127454 1 Ca py
Vector 58 Occ=0.000000D+00 E= 1.963859D+00
MO Center= -3.8D-01, -1.0D-16, -5.2D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.281647 1 Ca dxz 36 -2.012445 1 Ca dxz
48 -0.792933 1 Ca dxz 77 0.408639 2 O dxz
41 0.384625 1 Ca dxy 35 -0.339245 1 Ca dxy
68 0.245335 2 O pz 64 -0.139870 2 O pz
47 -0.133667 1 Ca dxy 30 -0.125913 1 Ca pz
Vector 59 Occ=0.000000D+00 E= 2.377158D+00
MO Center= 8.4D-02, 3.5D-17, -1.8D-17, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.599289 1 Ca s 61 2.358146 2 O s
40 -2.148856 1 Ca dxx 65 -1.573436 2 O s
62 -1.079934 2 O px 25 -1.027333 1 Ca px
34 1.000295 1 Ca dxx 28 0.860516 1 Ca px
6 0.813682 1 Ca s 80 -0.814643 2 O dzz
Vector 60 Occ=0.000000D+00 E= 2.802649D+00
MO Center= 1.5D+00, -4.7D-17, 6.8D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 7.035656 2 O s 65 -2.329287 2 O s
78 -2.319710 2 O dyy 80 -2.322407 2 O dzz
75 -2.260119 2 O dxx 7 0.963512 1 Ca s
57 -0.794089 2 O s 66 0.477288 2 O px
53 -0.380999 2 O s 28 0.358238 1 Ca px
Vector 61 Occ=0.000000D+00 E= 3.867025D+00
MO Center= -6.3D-01, -7.7D-14, 2.5D-13, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 24.917788 1 Ca s 5 -13.488011 1 Ca s
40 -6.223174 1 Ca dxx 43 -5.888798 1 Ca dyy
45 -5.887919 1 Ca dzz 7 3.089287 1 Ca s
37 -1.686548 1 Ca dyy 39 -1.687124 1 Ca dzz
4 1.573359 1 Ca s 34 -1.518459 1 Ca dxx
Vector 62 Occ=0.000000D+00 E= 3.963105D+00
MO Center= -5.1D-01, 1.1D-13, -1.9D-14, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.457035 1 Ca py 20 -2.115844 1 Ca py
26 -1.233508 1 Ca py 13 0.626396 1 Ca py
24 -0.412984 1 Ca pz 29 0.397168 1 Ca py
21 0.355636 1 Ca pz 32 -0.216910 1 Ca py
27 0.207331 1 Ca pz 14 -0.105286 1 Ca pz
Vector 63 Occ=0.000000D+00 E= 3.964899D+00
MO Center= -5.1D-01, -3.7D-14, -2.2D-13, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.456883 1 Ca pz 21 -2.115873 1 Ca pz
27 -1.233127 1 Ca pz 14 0.626392 1 Ca pz
23 0.412958 1 Ca py 30 0.397232 1 Ca pz
20 -0.355641 1 Ca py 33 -0.216813 1 Ca pz
26 -0.207266 1 Ca py 13 0.105285 1 Ca py
Vector 64 Occ=0.000000D+00 E= 4.115608D+00
MO Center= -3.6D-01, 2.5D-15, -9.1D-15, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.907955 1 Ca s 5 -3.287844 1 Ca s
22 2.692927 1 Ca px 19 -2.152787 1 Ca px
25 -1.718739 1 Ca px 40 -1.619811 1 Ca dxx
43 -1.440889 1 Ca dyy 45 -1.441075 1 Ca dzz
65 0.851668 2 O s 46 -0.633542 1 Ca dxx
Vector 65 Occ=0.000000D+00 E= 4.861749D+00
MO Center= 1.5D+00, 4.6D-17, -1.3D-17, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.511551 2 O py 55 -1.257606 2 O py
63 -0.882796 2 O py 67 0.359229 2 O py
60 -0.254667 2 O pz 56 0.211882 2 O pz
64 0.148734 2 O pz 41 0.085320 1 Ca dxy
32 -0.060721 1 Ca py 68 -0.060523 2 O pz
Vector 66 Occ=0.000000D+00 E= 4.922742D+00
MO Center= 1.5D+00, -3.8D-17, -3.2D-16, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.508241 2 O pz 56 -1.258815 2 O pz
64 -0.877477 2 O pz 68 0.357138 2 O pz
59 0.254109 2 O py 55 -0.212086 2 O py
63 -0.147838 2 O py 42 0.084055 1 Ca dxz
33 -0.060379 1 Ca pz 67 0.060171 2 O py
Vector 67 Occ=0.000000D+00 E= 5.025515D+00
MO Center= 1.5D+00, 1.5D-16, -1.2D-16, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.826725 1 Ca s 58 1.619219 2 O px
54 -1.282572 2 O px 62 -1.166738 2 O px
61 0.980904 2 O s 66 0.616068 2 O px
46 -0.537925 1 Ca dxx 65 -0.514546 2 O s
49 -0.389776 1 Ca dyy 51 -0.389288 1 Ca dzz
Vector 68 Occ=0.000000D+00 E= 6.503504D+00
MO Center= 1.5D+00, 5.9D-17, 1.7D-16, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.981852 2 O dyy 74 -0.849405 2 O dzz
73 -0.636083 2 O dyz 78 -0.460250 2 O dyy
80 0.383704 2 O dzz 79 0.293145 2 O dyz
6 0.189352 1 Ca s 69 -0.114099 2 O dxx
5 -0.097104 1 Ca s 40 -0.088042 1 Ca dxx
Vector 69 Occ=0.000000D+00 E= 6.508313D+00
MO Center= 1.5D+00, -6.5D-17, 3.7D-17, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.841376 2 O dyz 79 -0.848566 2 O dyz
72 0.319825 2 O dyy 74 -0.319761 2 O dzz
78 -0.147390 2 O dyy 80 0.147353 2 O dzz
50 0.053408 1 Ca dyz
Vector 70 Occ=0.000000D+00 E= 6.552645D+00
MO Center= 1.5D+00, -7.8D-17, 2.8D-17, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.931201 2 O dxy 76 -0.940532 2 O dxy
71 -0.325372 2 O dxz 77 0.158462 2 O dxz
47 -0.140429 1 Ca dxy 26 -0.098429 1 Ca py
23 0.096405 1 Ca py 41 -0.086571 1 Ca dxy
67 0.072363 2 O py 35 0.055599 1 Ca dxy
Vector 71 Occ=0.000000D+00 E= 6.609963D+00
MO Center= 1.5D+00, -7.1D-19, -2.5D-17, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.931224 2 O dxz 77 -0.937347 2 O dxz
70 0.325376 2 O dxy 76 -0.157926 2 O dxy
48 -0.138963 1 Ca dxz 27 -0.097261 1 Ca pz
24 0.094689 1 Ca pz 42 -0.086305 1 Ca dxz
68 0.071835 2 O pz 36 0.055265 1 Ca dxz
Vector 72 Occ=0.000000D+00 E= 6.827096D+00
MO Center= 1.5D+00, 6.5D-17, -1.1D-16, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.643447 1 Ca s 69 -1.140445 2 O dxx
5 -0.852721 1 Ca s 40 -0.777571 1 Ca dxx
74 0.677702 2 O dzz 61 0.672386 2 O s
75 0.584346 2 O dxx 80 -0.534897 2 O dzz
25 -0.496649 1 Ca px 72 0.485724 2 O dyy
Vector 73 Occ=0.000000D+00 E= 1.665681D+01
MO Center= -4.0D-01, 2.5D-16, -5.4D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 35.902260 1 Ca s 5 -9.811909 1 Ca s
40 -7.751646 1 Ca dxx 43 -7.624500 1 Ca dyy
45 -7.624441 1 Ca dzz 37 -6.887990 1 Ca dyy
39 -6.888050 1 Ca dzz 34 -6.833356 1 Ca dxx
3 -4.425500 1 Ca s 4 4.138253 1 Ca s
Vector 74 Occ=0.000000D+00 E= 1.713046D+01
MO Center= 1.4D+00, 1.5D-17, 9.4D-18, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.215202 1 Ca s 57 7.807242 2 O s
61 4.799265 2 O s 69 -3.216738 2 O dxx
72 -3.203554 2 O dyy 74 -3.206249 2 O dzz
5 -2.577396 1 Ca s 78 -2.420748 2 O dyy
80 -2.419323 2 O dzz 75 -2.377438 2 O dxx
Vector 75 Occ=0.000000D+00 E= 3.219431D+01
MO Center= -5.1D-01, 2.2D-16, 1.9D-15, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 94.586901 1 Ca s 34 -27.668160 1 Ca dxx
37 -27.737967 1 Ca dyy 39 -27.738007 1 Ca dzz
40 -19.254003 1 Ca dxx 43 -19.081114 1 Ca dyy
45 -19.081061 1 Ca dzz 4 -5.384903 1 Ca s
3 -3.870413 1 Ca s 7 3.405450 1 Ca s
Vector 76 Occ=0.000000D+00 E= 6.503783D+01
MO Center= 1.5D+00, 1.1D-18, 1.3D-17, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 5.272408 2 O s 61 4.460515 2 O s
53 -4.183741 2 O s 52 2.682690 2 O s
6 2.248070 1 Ca s 69 -2.180269 2 O dxx
72 -2.174920 2 O dyy 74 -2.174928 2 O dzz
78 -2.056185 2 O dyy 80 -2.056094 2 O dzz
Vector 77 Occ=0.000000D+00 E= 1.087606D+02
MO Center= -5.1D-01, 3.9D-18, 1.2D-17, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.103479 1 Ca py 13 -0.759701 1 Ca py
20 0.613417 1 Ca py 23 -0.442321 1 Ca py
26 0.193156 1 Ca py 11 -0.185794 1 Ca pz
14 0.127912 1 Ca pz 21 -0.103282 1 Ca pz
24 0.074474 1 Ca pz 29 -0.062665 1 Ca py
Vector 78 Occ=0.000000D+00 E= 1.087609D+02
MO Center= -5.1D-01, 2.8D-18, 2.5D-17, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.103478 1 Ca pz 14 -0.759705 1 Ca pz
21 0.613423 1 Ca pz 24 -0.442323 1 Ca pz
27 0.193154 1 Ca pz 10 0.185794 1 Ca py
13 -0.127913 1 Ca py 20 0.103283 1 Ca py
23 -0.074474 1 Ca py 30 -0.062666 1 Ca pz
Vector 79 Occ=0.000000D+00 E= 1.088823D+02
MO Center= -5.1D-01, -1.3D-19, 1.5D-17, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.119439 1 Ca px 12 -0.773860 1 Ca px
19 0.639939 1 Ca px 6 -0.516379 1 Ca s
22 -0.494427 1 Ca px 25 0.267810 1 Ca px
65 -0.160271 2 O s 40 0.123822 1 Ca dxx
37 0.117595 1 Ca dyy 39 0.117594 1 Ca dzz
Vector 80 Occ=0.000000D+00 E= 3.397429D+02
MO Center= -5.1D-01, 2.1D-18, 1.5D-16, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 22.746415 1 Ca s 34 -7.231292 1 Ca dxx
37 -7.244264 1 Ca dyy 39 -7.244265 1 Ca dzz
40 -4.567939 1 Ca dxx 43 -4.535285 1 Ca dyy
45 -4.535284 1 Ca dzz 4 -2.737799 1 Ca s
5 2.485807 1 Ca s 2 -2.028905 1 Ca s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.469610D+02
MO Center= -5.1D-01, -9.0D-23, 1.5D-17, r^2= 2.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.684975 1 Ca s 1 0.384341 1 Ca s
3 0.033411 1 Ca s 6 0.026607 1 Ca s
Vector 2 Occ=1.000000D+00 E=-1.977862D+01
MO Center= 1.5D+00, -8.7D-18, 3.6D-17, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.554081 2 O s 53 0.464149 2 O s
Vector 3 Occ=1.000000D+00 E=-1.606958D+01
MO Center= -5.1D-01, 5.9D-16, -3.5D-17, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.569872 1 Ca s 3 0.526425 1 Ca s
2 -0.341119 1 Ca s 1 -0.121094 1 Ca s
6 -0.098909 1 Ca s 5 0.090318 1 Ca s
Vector 4 Occ=1.000000D+00 E=-1.318393D+01
MO Center= -5.1D-01, -6.8D-16, 1.6D-16, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.904715 1 Ca py 14 -0.152399 1 Ca pz
10 0.094981 1 Ca py 20 0.076186 1 Ca py
Vector 5 Occ=1.000000D+00 E=-1.318352D+01
MO Center= -5.1D-01, 1.3D-17, 5.5D-18, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.904736 1 Ca pz 13 0.152402 1 Ca py
11 0.094986 1 Ca pz 21 0.076131 1 Ca pz
Vector 6 Occ=1.000000D+00 E=-1.318286D+01
MO Center= -5.1D-01, 8.7D-17, 3.2D-17, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.917542 1 Ca px 9 0.096337 1 Ca px
19 0.077180 1 Ca px
Vector 7 Occ=1.000000D+00 E=-2.174688D+00
MO Center= -5.2D-01, 9.9D-16, -1.0D-15, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.597637 1 Ca s 6 0.590808 1 Ca s
4 -0.468188 1 Ca s 3 -0.266816 1 Ca s
2 0.127311 1 Ca s 1 0.042428 1 Ca s
43 0.028098 1 Ca dyy 45 0.027163 1 Ca dzz
Vector 8 Occ=1.000000D+00 E=-1.416437D+00
MO Center= -4.3D-01, -1.7D-15, -1.4D-16, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.573653 1 Ca px 12 -0.323231 1 Ca px
25 0.277874 1 Ca px 19 0.273884 1 Ca px
57 0.097189 2 O s 61 0.052742 2 O s
53 -0.032881 2 O s 58 -0.031221 2 O px
9 -0.031058 1 Ca px
Vector 9 Occ=1.000000D+00 E=-1.412634D+00
MO Center= -5.1D-01, -1.1D-15, 4.7D-17, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.589471 1 Ca py 13 -0.328766 1 Ca py
26 0.279757 1 Ca py 20 0.277274 1 Ca py
24 -0.099292 1 Ca pz 14 0.055378 1 Ca pz
27 -0.047124 1 Ca pz 21 -0.046705 1 Ca pz
10 -0.031590 1 Ca py
Vector 10 Occ=1.000000D+00 E=-1.411275D+00
MO Center= -5.1D-01, 2.8D-16, 2.7D-15, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.589668 1 Ca pz 14 -0.328927 1 Ca pz
27 0.279042 1 Ca pz 21 0.277637 1 Ca pz
23 0.099327 1 Ca py 13 -0.055406 1 Ca py
26 0.047002 1 Ca py 20 0.046766 1 Ca py
11 -0.031606 1 Ca pz
Vector 11 Occ=1.000000D+00 E=-1.093689D+00
MO Center= 1.3D+00, -3.5D-16, 3.4D-16, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.558594 2 O s 61 0.470825 2 O s
53 -0.190783 2 O s 22 -0.157605 1 Ca px
52 -0.123225 2 O s 12 0.084853 1 Ca px
6 -0.080833 1 Ca s 19 -0.076506 1 Ca px
7 0.068311 1 Ca s 25 -0.068172 1 Ca px
Vector 12 Occ=1.000000D+00 E=-5.272968D-01
MO Center= 1.3D+00, -1.4D-15, 1.3D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.431384 2 O px 58 0.407382 2 O px
7 -0.317679 1 Ca s 54 0.280465 2 O px
65 0.228348 2 O s 6 0.169410 1 Ca s
40 -0.122708 1 Ca dxx 57 0.114396 2 O s
28 -0.109128 1 Ca px 22 0.107323 1 Ca px
Vector 13 Occ=1.000000D+00 E=-5.149718D-01
MO Center= 1.3D+00, -1.1D-16, -1.5D-16, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.410869 2 O pz 60 0.395869 2 O pz
56 0.274263 2 O pz 48 0.190633 1 Ca dxz
42 0.128785 1 Ca dxz 36 0.112284 1 Ca dxz
63 0.069233 2 O py 59 0.066712 2 O py
30 0.065944 1 Ca pz 24 -0.063178 1 Ca pz
Vector 14 Occ=0.000000D+00 E=-2.603157D-01
MO Center= 1.0D+00, -3.0D-13, 4.9D-14, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.452255 1 Ca dxy 63 0.294452 2 O py
59 0.285377 2 O py 41 0.243686 1 Ca dxy
35 0.241826 1 Ca dxy 55 0.193944 2 O py
29 0.176859 1 Ca py 67 0.172079 2 O py
48 -0.076224 1 Ca dxz 23 -0.074719 1 Ca py
Vector 15 Occ=0.000000D+00 E=-2.589339D-01
MO Center= -1.1D+00, 4.1D-13, -8.5D-14, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.563599 1 Ca s 8 0.383085 1 Ca s
28 -0.307044 1 Ca px 6 -0.249053 1 Ca s
5 -0.206838 1 Ca s 49 0.156412 1 Ca dyy
4 0.124649 1 Ca s 46 -0.094062 1 Ca dxx
22 0.081072 1 Ca px 40 -0.078876 1 Ca dxx
Vector 16 Occ=0.000000D+00 E=-1.856902D-01
MO Center= -1.0D+00, -1.5D-13, -7.6D-14, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.795770 1 Ca py 47 -0.533739 1 Ca dxy
35 -0.259619 1 Ca dxy 41 -0.245971 1 Ca dxy
32 0.201659 1 Ca py 23 -0.158281 1 Ca py
30 -0.134308 1 Ca pz 67 -0.100062 2 O py
48 0.090093 1 Ca dxz 13 0.068946 1 Ca py
Vector 17 Occ=0.000000D+00 E=-1.835543D-01
MO Center= -1.1D+00, 1.3D-14, -1.2D-14, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.738740 1 Ca pz 48 -0.591023 1 Ca dxz
36 -0.285292 1 Ca dxz 42 -0.265931 1 Ca dxz
33 0.245848 1 Ca pz 24 -0.152432 1 Ca pz
29 0.124708 1 Ca py 68 -0.113086 2 O pz
47 -0.099760 1 Ca dxy 64 0.071547 2 O pz
Vector 18 Occ=0.000000D+00 E=-1.787067D-01
MO Center= -8.2D-01, 1.2D-13, 1.7D-15, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.596357 1 Ca px 49 0.512676 1 Ca dyy
65 -0.371431 2 O s 51 -0.314364 1 Ca dzz
7 0.300582 1 Ca s 50 -0.288053 1 Ca dyz
37 0.259754 1 Ca dyy 43 0.234872 1 Ca dyy
46 -0.199461 1 Ca dxx 45 -0.163189 1 Ca dzz
Vector 19 Occ=0.000000D+00 E=-1.735475D-01
MO Center= -5.1D-01, 1.3D-15, 1.0D-13, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.042976 1 Ca dyz 38 0.545570 1 Ca dyz
44 0.528817 1 Ca dyz 49 0.181273 1 Ca dyy
51 -0.180934 1 Ca dzz 37 0.094829 1 Ca dyy
39 -0.094613 1 Ca dzz 43 0.091869 1 Ca dyy
45 -0.091727 1 Ca dzz
Vector 20 Occ=0.000000D+00 E=-1.687165D-01
MO Center= -8.6D-01, -8.8D-14, 2.3D-14, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.685017 1 Ca px 7 0.567900 1 Ca s
65 -0.544124 2 O s 51 0.419521 1 Ca dzz
46 -0.337397 1 Ca dxx 39 0.245810 1 Ca dzz
61 0.241676 2 O s 49 -0.221605 1 Ca dyy
50 0.221539 1 Ca dyz 45 0.220239 1 Ca dzz
Vector 21 Occ=0.000000D+00 E=-1.164200D-01
MO Center= -2.1D-01, 3.3D-16, -6.2D-15, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.918153 1 Ca dxz 36 0.521381 1 Ca dxz
42 0.506998 1 Ca dxz 33 0.447411 1 Ca pz
30 0.307880 1 Ca pz 64 -0.227431 2 O pz
68 -0.174432 2 O pz 47 0.154738 1 Ca dxy
60 -0.149603 2 O pz 56 -0.107665 2 O pz
Vector 22 Occ=0.000000D+00 E=-9.404292D-02
MO Center= 1.7D-02, -7.3D-14, 1.1D-14, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.897178 1 Ca dxy 32 0.470116 1 Ca py
35 0.471852 1 Ca dxy 41 0.442174 1 Ca dxy
63 -0.320554 2 O py 67 -0.306530 2 O py
29 0.219862 1 Ca py 59 -0.217000 2 O py
55 -0.152034 2 O py 48 -0.151194 1 Ca dxz
Vector 23 Occ=0.000000D+00 E=-9.046415D-02
MO Center= -6.2D-01, 6.4D-14, -1.4D-14, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.153520 1 Ca s 15 -0.827730 1 Ca s
8 -0.710583 1 Ca s 28 -0.425795 1 Ca px
65 0.293842 2 O s 46 -0.213632 1 Ca dxx
5 -0.169184 1 Ca s 40 -0.124433 1 Ca dxx
34 -0.087452 1 Ca dxx 16 0.084058 1 Ca px
Vector 24 Occ=0.000000D+00 E=-8.218124D-02
MO Center= -1.0D+00, 6.1D-15, 1.0D-14, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.783077 1 Ca px 46 0.408319 1 Ca dxx
61 -0.329297 2 O s 8 0.306263 1 Ca s
16 0.273824 1 Ca px 15 -0.223804 1 Ca s
65 -0.186032 2 O s 34 0.163546 1 Ca dxx
7 0.162021 1 Ca s 40 0.152058 1 Ca dxx
Vector 25 Occ=0.000000D+00 E=-6.239669D-02
MO Center= -4.2D-01, 2.4D-15, 1.7D-14, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.848472 1 Ca pz 30 -0.711050 1 Ca pz
33 0.211436 1 Ca pz 48 -0.183610 1 Ca dxz
17 0.133325 1 Ca py 42 -0.129944 1 Ca dxz
36 -0.129036 1 Ca dxz 68 0.113803 2 O pz
29 -0.112138 1 Ca py 24 0.091920 1 Ca pz
Vector 26 Occ=0.000000D+00 E=-6.136116D-02
MO Center= -3.2D-01, 2.2D-15, -6.0D-17, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.859051 1 Ca py 29 -0.714863 1 Ca py
47 -0.299269 1 Ca dxy 67 0.183507 2 O py
35 -0.167706 1 Ca dxy 41 -0.157487 1 Ca dxy
32 0.156069 1 Ca py 18 -0.135707 1 Ca pz
63 0.115205 2 O py 30 0.112489 1 Ca pz
Vector 27 Occ=0.000000D+00 E=-3.979078D-02
MO Center= 3.6D-01, 4.7D-15, -4.3D-15, r^2= 6.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.541738 1 Ca px 31 -1.374629 1 Ca px
7 -0.462020 1 Ca s 61 0.285007 2 O s
46 -0.273317 1 Ca dxx 65 0.247710 2 O s
15 0.217420 1 Ca s 51 0.144069 1 Ca dzz
49 0.142518 1 Ca dyy 62 -0.120515 2 O px
Vector 28 Occ=0.000000D+00 E=-2.863345D-02
MO Center= -1.2D+00, -9.5D-14, -1.8D-13, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.469753 1 Ca s 7 -2.869810 1 Ca s
15 -1.578135 1 Ca s 28 0.845902 1 Ca px
65 -0.644103 2 O s 31 -0.606249 1 Ca px
46 0.427441 1 Ca dxx 5 0.385035 1 Ca s
16 0.294801 1 Ca px 40 0.266506 1 Ca dxx
Vector 29 Occ=0.000000D+00 E=-1.963571D-02
MO Center= -4.2D-01, 2.8D-14, 1.8D-13, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.093809 1 Ca pz 18 -1.495696 1 Ca pz
30 -1.176216 1 Ca pz 32 0.325478 1 Ca py
17 -0.232775 1 Ca py 29 -0.182765 1 Ca py
24 0.117046 1 Ca pz 68 0.110291 2 O pz
48 -0.102481 1 Ca dxz 42 -0.094607 1 Ca dxz
Vector 30 Occ=0.000000D+00 E=-1.923721D-02
MO Center= -3.8D-01, 6.3D-14, -1.0D-14, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.094989 1 Ca py 17 -1.488547 1 Ca py
29 -1.175504 1 Ca py 33 -0.325767 1 Ca pz
18 0.231200 1 Ca pz 30 0.182857 1 Ca pz
67 0.154273 2 O py 47 -0.145056 1 Ca dxy
23 0.111142 1 Ca py 35 -0.089702 1 Ca dxy
Vector 31 Occ=0.000000D+00 E= 3.709904D-02
MO Center= 2.5D-01, 1.4D-16, -5.4D-15, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.392606 1 Ca s 28 2.848651 1 Ca px
31 -1.912103 1 Ca px 65 -1.711400 2 O s
8 -1.502049 1 Ca s 66 1.033549 2 O px
61 -0.924825 2 O s 16 0.884530 1 Ca px
46 0.797317 1 Ca dxx 15 0.372810 1 Ca s
Vector 32 Occ=0.000000D+00 E= 7.316669D-02
MO Center= 1.4D+00, 4.9D-15, -1.0D-15, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.538121 2 O py 63 -0.666712 2 O py
29 -0.414421 1 Ca py 32 -0.338307 1 Ca py
68 -0.258337 2 O pz 41 -0.210244 1 Ca dxy
35 -0.173529 1 Ca dxy 59 -0.155785 2 O py
55 -0.150919 2 O py 47 -0.145498 1 Ca dxy
Vector 33 Occ=0.000000D+00 E= 8.277836D-02
MO Center= 7.6D-01, 1.1D-14, 1.1D-13, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 5.707599 2 O s 7 -3.627758 1 Ca s
28 -2.514561 1 Ca px 61 -2.518030 2 O s
66 -1.221584 2 O px 6 -0.366681 1 Ca s
49 0.358594 1 Ca dyy 51 0.344140 1 Ca dzz
8 -0.335981 1 Ca s 57 0.294168 2 O s
Vector 34 Occ=0.000000D+00 E= 8.487390D-02
MO Center= 1.5D+00, -1.8D-14, -1.1D-13, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.573223 2 O pz 64 -0.564916 2 O pz
30 -0.461747 1 Ca pz 33 -0.304951 1 Ca pz
67 0.264276 2 O py 42 -0.217598 1 Ca dxz
48 -0.203598 1 Ca dxz 36 -0.196170 1 Ca dxz
18 0.121076 1 Ca pz 56 -0.113636 2 O pz
Vector 35 Occ=0.000000D+00 E= 1.352009D-01
MO Center= 1.7D+00, 3.1D-16, 3.7D-16, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 4.092565 2 O s 66 -3.288014 2 O px
7 -2.492745 1 Ca s 28 -2.430407 1 Ca px
61 -1.523296 2 O s 31 0.942071 1 Ca px
62 0.646316 2 O px 51 -0.542133 1 Ca dzz
49 -0.490033 1 Ca dyy 46 -0.390318 1 Ca dxx
Vector 36 Occ=0.000000D+00 E= 2.271159D-01
MO Center= -5.0D-01, -1.4D-15, -4.0D-15, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.842380 1 Ca dyy 51 -0.574859 1 Ca dzz
50 -0.497699 1 Ca dyz 45 0.491967 1 Ca dzz
43 -0.436151 1 Ca dyy 7 -0.338722 1 Ca s
39 0.338798 1 Ca dzz 37 -0.333766 1 Ca dyy
44 0.325926 1 Ca dyz 38 0.236149 1 Ca dyz
Vector 37 Occ=0.000000D+00 E= 2.286272D-01
MO Center= -5.1D-01, 1.6D-15, -2.7D-17, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.423459 1 Ca dyz 44 -0.927812 1 Ca dyz
38 -0.672602 1 Ca dyz 49 0.250418 1 Ca dyy
51 -0.249390 1 Ca dzz 43 -0.162752 1 Ca dyy
45 0.163029 1 Ca dzz 37 -0.118079 1 Ca dyy
39 0.118125 1 Ca dzz
Vector 38 Occ=0.000000D+00 E= 2.929917D-01
MO Center= -3.1D-01, 1.3D-15, -6.6D-16, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.027806 1 Ca dxy 41 -0.925660 1 Ca dxy
67 -0.766557 2 O py 35 -0.656706 1 Ca dxy
29 0.441206 1 Ca py 48 -0.341465 1 Ca dxz
42 0.155875 1 Ca dxz 68 0.129085 2 O pz
36 0.110587 1 Ca dxz 63 -0.091317 2 O py
Vector 39 Occ=0.000000D+00 E= 3.066450D-01
MO Center= -2.9D-01, -4.2D-16, -2.0D-15, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.046186 1 Ca dxz 42 -0.903551 1 Ca dxz
68 -0.767907 2 O pz 36 -0.651506 1 Ca dxz
30 0.466332 1 Ca pz 47 0.344566 1 Ca dxy
41 -0.152150 1 Ca dxy 67 -0.129309 2 O py
35 -0.109706 1 Ca dxy 64 -0.095947 2 O pz
Vector 40 Occ=0.000000D+00 E= 3.333911D-01
MO Center= -1.1D+00, -1.2D-15, -1.7D-15, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 5.162321 2 O s 28 -3.941265 1 Ca px
46 -2.872692 1 Ca dxx 66 -2.094227 2 O px
7 -1.340922 1 Ca s 6 1.070575 1 Ca s
31 0.954748 1 Ca px 8 -0.784500 1 Ca s
45 -0.744265 1 Ca dzz 43 -0.740118 1 Ca dyy
Vector 41 Occ=0.000000D+00 E= 5.372661D-01
MO Center= -3.1D-01, -2.1D-13, -1.1D-12, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 27.756001 1 Ca s 49 -7.837444 1 Ca dyy
51 -7.859483 1 Ca dzz 46 -7.284197 1 Ca dxx
8 -6.470888 1 Ca s 5 -4.518719 1 Ca s
6 4.526404 1 Ca s 40 -3.708368 1 Ca dxx
43 -3.708531 1 Ca dyy 45 -3.701499 1 Ca dzz
Vector 42 Occ=0.000000D+00 E= 5.415822D-01
MO Center= -5.0D-01, 1.9D-14, -2.9D-15, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.847306 1 Ca py 23 -1.221552 1 Ca py
29 -1.119693 1 Ca py 32 0.685962 1 Ca py
27 -0.311690 1 Ca pz 17 -0.293304 1 Ca py
13 0.207963 1 Ca py 24 0.206108 1 Ca pz
30 0.188920 1 Ca pz 33 -0.115741 1 Ca pz
Vector 43 Occ=0.000000D+00 E= 5.450001D-01
MO Center= -5.0D-01, 1.9D-13, 1.1D-12, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.845608 1 Ca pz 24 -1.218243 1 Ca pz
30 -1.122549 1 Ca pz 33 0.692161 1 Ca pz
26 0.311404 1 Ca py 18 -0.295769 1 Ca pz
14 0.207154 1 Ca pz 23 -0.205551 1 Ca py
29 -0.189407 1 Ca py 48 -0.121248 1 Ca dxz
Vector 44 Occ=0.000000D+00 E= 7.245159D-01
MO Center= -6.0D-01, 8.4D-16, 3.0D-15, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 3.915861 2 O s 7 -2.608570 1 Ca s
25 -2.181284 1 Ca px 6 -1.940315 1 Ca s
28 -1.864264 1 Ca px 46 -1.777943 1 Ca dxx
66 -1.677110 2 O px 22 1.281015 1 Ca px
40 0.648510 1 Ca dxx 5 0.574779 1 Ca s
Vector 45 Occ=0.000000D+00 E= 7.611122D-01
MO Center= -9.3D-03, -8.4D-16, 2.3D-14, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.128085 1 Ca s 61 -2.739923 2 O s
5 -2.537736 1 Ca s 7 2.480482 1 Ca s
43 -2.478226 1 Ca dyy 45 -2.479188 1 Ca dzz
40 -2.247014 1 Ca dxx 8 -1.650989 1 Ca s
65 1.383298 2 O s 57 0.991408 2 O s
Vector 46 Occ=0.000000D+00 E= 8.527153D-01
MO Center= 1.5D+00, -2.9D-15, 3.8D-15, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 6.529124 2 O s 65 -3.730676 2 O s
6 2.628622 1 Ca s 57 -2.324816 2 O s
7 2.208801 1 Ca s 75 -1.220784 2 O dxx
78 -1.121476 2 O dyy 80 -1.126465 2 O dzz
40 -0.989580 1 Ca dxx 5 -0.977453 1 Ca s
Vector 47 Occ=0.000000D+00 E= 9.569294D-01
MO Center= 1.4D+00, 3.3D-15, -6.1D-16, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.642759 2 O py 59 -0.902902 2 O py
67 -0.838516 2 O py 64 -0.263003 2 O pz
55 -0.259174 2 O py 26 -0.203580 1 Ca py
35 -0.167634 1 Ca dxy 29 0.146865 1 Ca py
60 0.145012 2 O pz 68 0.134320 2 O pz
Vector 48 Occ=0.000000D+00 E= 9.585794D-01
MO Center= 1.4D+00, -5.4D-16, -3.6D-15, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.663040 2 O pz 60 -0.860508 2 O pz
68 -0.839616 2 O pz 63 0.266594 2 O py
56 -0.260162 2 O pz 27 -0.213498 1 Ca pz
36 -0.172447 1 Ca dxz 48 -0.153423 1 Ca dxz
30 0.142727 1 Ca pz 59 -0.137491 2 O py
Vector 49 Occ=0.000000D+00 E= 1.114282D+00
MO Center= 1.4D+00, 6.2D-16, 2.0D-15, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 8.313122 1 Ca s 6 3.688127 1 Ca s
61 2.475021 2 O s 5 -2.125778 1 Ca s
46 -2.084841 1 Ca dxx 62 -2.070248 2 O px
65 -1.985101 2 O s 40 -1.962020 1 Ca dxx
49 -1.855558 1 Ca dyy 51 -1.862734 1 Ca dzz
Vector 50 Occ=0.000000D+00 E= 1.406750D+00
MO Center= 1.5D+00, 3.0D-17, 2.3D-16, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.643993 2 O dyz 78 0.285332 2 O dyy
80 -0.285364 2 O dzz 50 -0.147936 1 Ca dyz
38 0.034384 1 Ca dyz 49 -0.025683 1 Ca dyy
51 0.025671 1 Ca dzz
Vector 51 Occ=0.000000D+00 E= 1.417970D+00
MO Center= 1.5D+00, -8.4D-16, 2.7D-16, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -0.846084 2 O dzz 78 0.799830 2 O dyy
79 -0.571370 2 O dyz 6 0.129672 1 Ca s
49 -0.091853 1 Ca dyy 7 0.076435 1 Ca s
5 -0.059501 1 Ca s 51 0.055934 1 Ca dzz
45 -0.053947 1 Ca dzz 50 0.051303 1 Ca dyz
Vector 52 Occ=0.000000D+00 E= 1.441822D+00
MO Center= 1.3D+00, -8.2D-17, 6.4D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.714301 2 O dxy 47 0.627227 1 Ca dxy
35 0.442992 1 Ca dxy 41 -0.439676 1 Ca dxy
67 -0.326811 2 O py 77 -0.287124 2 O dxz
26 0.234304 1 Ca py 23 -0.131538 1 Ca py
29 0.120348 1 Ca py 48 -0.105043 1 Ca dxz
Vector 53 Occ=0.000000D+00 E= 1.445841D+00
MO Center= 1.3D+00, 8.7D-17, 6.3D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.713635 2 O dxz 48 0.639883 1 Ca dxz
36 0.444004 1 Ca dxz 42 -0.442013 1 Ca dxz
68 -0.335101 2 O pz 76 0.287012 2 O dxy
27 0.235542 1 Ca pz 24 -0.132414 1 Ca pz
30 0.126367 1 Ca pz 47 0.107182 1 Ca dxy
Vector 54 Occ=0.000000D+00 E= 1.637105D+00
MO Center= 5.4D-01, 2.0D-17, -4.2D-16, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.400271 1 Ca s 65 2.341880 2 O s
7 -1.612537 1 Ca s 28 -1.224472 1 Ca px
25 -1.049064 1 Ca px 43 -1.041948 1 Ca dyy
45 -1.027464 1 Ca dzz 5 -0.924628 1 Ca s
34 -0.890024 1 Ca dxx 66 -0.875101 2 O px
Vector 55 Occ=0.000000D+00 E= 1.880683D+00
MO Center= -5.1D-01, -6.7D-16, -2.1D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -2.129236 1 Ca dyz 38 1.949719 1 Ca dyz
50 0.668806 1 Ca dyz 45 -0.417593 1 Ca dzz
43 0.406169 1 Ca dyy 37 -0.377006 1 Ca dyy
39 0.377391 1 Ca dzz 51 0.137693 1 Ca dzz
49 -0.120754 1 Ca dyy 79 -0.038350 2 O dyz
Vector 56 Occ=0.000000D+00 E= 1.880721D+00
MO Center= -5.1D-01, 4.0D-16, -1.6D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.071279 1 Ca dzz 43 -1.057858 1 Ca dyy
37 0.974612 1 Ca dyy 39 -0.975066 1 Ca dzz
44 -0.823972 1 Ca dyz 38 0.754435 1 Ca dyz
51 -0.344247 1 Ca dzz 49 0.324250 1 Ca dyy
50 0.259009 1 Ca dyz 7 0.036876 1 Ca s
Vector 57 Occ=0.000000D+00 E= 1.959706D+00
MO Center= -3.7D-01, -9.3D-17, 6.5D-18, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.277637 1 Ca dxy 35 -2.012233 1 Ca dxy
47 -0.785952 1 Ca dxy 76 0.416766 2 O dxy
42 -0.385408 1 Ca dxz 36 0.340494 1 Ca dxz
67 0.245555 2 O py 63 -0.141247 2 O py
48 0.132998 1 Ca dxz 29 -0.120854 1 Ca py
Vector 58 Occ=0.000000D+00 E= 1.965326D+00
MO Center= -3.7D-01, -8.1D-17, -4.7D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.280197 1 Ca dxz 36 -2.009522 1 Ca dxz
48 -0.792315 1 Ca dxz 77 0.417615 2 O dxz
41 0.385839 1 Ca dxy 35 -0.340042 1 Ca dxy
68 0.245412 2 O pz 64 -0.140856 2 O pz
47 -0.134066 1 Ca dxy 30 -0.125982 1 Ca pz
Vector 59 Occ=0.000000D+00 E= 2.381509D+00
MO Center= 1.0D-01, -2.4D-17, 2.1D-17, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.599676 1 Ca s 61 2.367299 2 O s
40 -2.151179 1 Ca dxx 65 -1.564134 2 O s
62 -1.084291 2 O px 25 -1.031916 1 Ca px
34 0.988750 1 Ca dxx 28 0.853702 1 Ca px
6 0.845301 1 Ca s 78 -0.826157 2 O dyy
Vector 60 Occ=0.000000D+00 E= 2.848260D+00
MO Center= 1.5D+00, -7.4D-17, 7.8D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 6.934969 2 O s 65 -2.311698 2 O s
78 -2.302407 2 O dyy 80 -2.299079 2 O dzz
75 -2.248961 2 O dxx 7 0.928890 1 Ca s
57 -0.739219 2 O s 66 0.471106 2 O px
53 -0.384628 2 O s 28 0.359255 1 Ca px
Vector 61 Occ=0.000000D+00 E= 3.867138D+00
MO Center= -6.3D-01, -4.2D-14, 2.9D-13, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 24.916701 1 Ca s 5 -13.484603 1 Ca s
40 -6.223276 1 Ca dxx 43 -5.887742 1 Ca dyy
45 -5.888681 1 Ca dzz 7 3.097909 1 Ca s
37 -1.688492 1 Ca dyy 39 -1.687898 1 Ca dzz
4 1.572662 1 Ca s 34 -1.519500 1 Ca dxx
Vector 62 Occ=0.000000D+00 E= 3.962439D+00
MO Center= -5.1D-01, 8.5D-14, -1.4D-14, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.457335 1 Ca py 20 -2.116426 1 Ca py
26 -1.233499 1 Ca py 13 0.626635 1 Ca py
24 -0.409727 1 Ca pz 29 0.398128 1 Ca py
21 0.352886 1 Ca pz 32 -0.217016 1 Ca py
27 0.205669 1 Ca pz 14 -0.104483 1 Ca pz
Vector 63 Occ=0.000000D+00 E= 3.964856D+00
MO Center= -5.1D-01, -4.4D-14, -2.7D-13, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.457730 1 Ca pz 21 -2.116320 1 Ca pz
27 -1.233827 1 Ca pz 14 0.626485 1 Ca pz
23 0.409793 1 Ca py 30 0.397454 1 Ca pz
20 -0.352868 1 Ca py 33 -0.216901 1 Ca pz
26 -0.205724 1 Ca py 13 0.104458 1 Ca py
Vector 64 Occ=0.000000D+00 E= 4.116298D+00
MO Center= -3.5D-01, 1.4D-15, -1.1D-14, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.953900 1 Ca s 5 -3.308213 1 Ca s
22 2.691547 1 Ca px 19 -2.152018 1 Ca px
25 -1.715535 1 Ca px 40 -1.628813 1 Ca dxx
43 -1.452022 1 Ca dyy 45 -1.452381 1 Ca dzz
65 0.849012 2 O s 46 -0.634336 1 Ca dxx
Vector 65 Occ=0.000000D+00 E= 4.943643D+00
MO Center= 1.5D+00, -9.9D-17, -5.9D-16, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.501965 2 O pz 56 -1.259649 2 O pz
64 -0.869261 2 O pz 68 0.353633 2 O pz
59 0.260357 2 O py 55 -0.218435 2 O py
63 -0.150643 2 O py 42 0.082561 1 Ca dxz
67 0.061291 2 O py 33 -0.060024 1 Ca pz
Vector 66 Occ=0.000000D+00 E= 4.950162D+00
MO Center= 1.5D+00, 1.4D-16, -2.5D-17, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.486927 2 O py 55 -1.265436 2 O py
63 -0.852251 2 O py 67 0.347896 2 O py
60 -0.257883 2 O pz 56 0.219387 2 O pz
64 0.147848 2 O pz 41 0.079771 1 Ca dxy
68 -0.060346 2 O pz 32 -0.059250 1 Ca py
Vector 67 Occ=0.000000D+00 E= 5.037558D+00
MO Center= 1.5D+00, -3.0D-17, -4.8D-17, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.803213 1 Ca s 58 1.614103 2 O px
54 -1.284692 2 O px 62 -1.157142 2 O px
61 0.948837 2 O s 66 0.606944 2 O px
46 -0.534002 1 Ca dxx 65 -0.496334 2 O s
49 -0.385181 1 Ca dyy 51 -0.385551 1 Ca dzz
Vector 68 Occ=0.000000D+00 E= 6.653138D+00
MO Center= 1.5D+00, 1.2D-16, 2.6D-17, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.773915 2 O dyz 79 -0.811081 2 O dyz
74 -0.410202 2 O dzz 72 0.397600 2 O dyy
80 0.187837 2 O dzz 78 -0.180981 2 O dyy
50 0.050901 1 Ca dyz
Vector 69 Occ=0.000000D+00 E= 6.655344D+00
MO Center= 1.5D+00, 1.5D-16, 1.6D-16, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.948710 2 O dzz 72 -0.814486 2 O dyy
73 0.805166 2 O dyz 80 -0.437193 2 O dzz
79 -0.366351 2 O dyz 78 0.363894 2 O dyy
6 0.177670 1 Ca s 69 -0.115415 2 O dxx
5 -0.089205 1 Ca s 40 -0.083225 1 Ca dxx
Vector 70 Occ=0.000000D+00 E= 6.657762D+00
MO Center= 1.5D+00, -1.9D-16, 5.9D-17, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.930843 2 O dxz 77 -0.932244 2 O dxz
70 0.327865 2 O dxy 76 -0.158300 2 O dxy
48 -0.138567 1 Ca dxz 27 -0.096486 1 Ca pz
24 0.093687 1 Ca pz 42 -0.085568 1 Ca dxz
68 0.071515 2 O pz 36 0.054784 1 Ca dxz
Vector 71 Occ=0.000000D+00 E= 6.696391D+00
MO Center= 1.5D+00, -5.0D-17, 2.7D-17, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.930832 2 O dxy 76 -0.932244 2 O dxy
71 -0.327864 2 O dxz 77 0.158298 2 O dxz
47 -0.138679 1 Ca dxy 26 -0.096372 1 Ca py
23 0.093311 1 Ca py 41 -0.085648 1 Ca dxy
67 0.070677 2 O py 35 0.054703 1 Ca dxy
Vector 72 Occ=0.000000D+00 E= 6.908142D+00
MO Center= 1.5D+00, -6.0D-18, -1.2D-16, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.613787 1 Ca s 69 -1.147283 2 O dxx
5 -0.836721 1 Ca s 40 -0.766511 1 Ca dxx
61 0.712988 2 O s 72 0.672407 2 O dyy
75 0.561995 2 O dxx 78 -0.548164 2 O dyy
25 -0.492617 1 Ca px 74 0.477428 2 O dzz
Vector 73 Occ=0.000000D+00 E= 1.666016D+01
MO Center= -4.2D-01, 1.6D-16, -7.0D-16, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 36.156116 1 Ca s 5 -9.890247 1 Ca s
40 -7.807724 1 Ca dxx 43 -7.679754 1 Ca dyy
45 -7.679796 1 Ca dzz 37 -6.933723 1 Ca dyy
39 -6.933730 1 Ca dzz 34 -6.879049 1 Ca dxx
3 -4.457461 1 Ca s 4 4.170500 1 Ca s
Vector 74 Occ=0.000000D+00 E= 1.720255D+01
MO Center= 1.4D+00, 7.5D-18, 6.0D-18, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 7.855708 2 O s 6 7.040605 1 Ca s
61 4.821857 2 O s 69 -3.234526 2 O dxx
72 -3.228232 2 O dyy 74 -3.224942 2 O dzz
78 -2.430005 2 O dyy 80 -2.431322 2 O dzz
75 -2.393965 2 O dxx 5 -2.256476 1 Ca s
Vector 75 Occ=0.000000D+00 E= 3.219426D+01
MO Center= -5.1D-01, 1.5D-16, 1.7D-15, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 94.582926 1 Ca s 34 -27.667706 1 Ca dxx
37 -27.737437 1 Ca dyy 39 -27.737454 1 Ca dzz
40 -19.253038 1 Ca dxx 43 -19.080250 1 Ca dyy
45 -19.080272 1 Ca dzz 4 -5.385233 1 Ca s
3 -3.870136 1 Ca s 7 3.406294 1 Ca s
Vector 76 Occ=0.000000D+00 E= 6.507756D+01
MO Center= 1.5D+00, 4.7D-19, 1.2D-17, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 5.281234 2 O s 61 4.469733 2 O s
53 -4.186240 2 O s 52 2.682581 2 O s
6 2.249080 1 Ca s 69 -2.184222 2 O dxx
72 -2.178528 2 O dyy 74 -2.178852 2 O dzz
78 -2.060065 2 O dyy 80 -2.059830 2 O dzz
Vector 77 Occ=0.000000D+00 E= 1.087608D+02
MO Center= -5.1D-01, 1.7D-19, 2.2D-17, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.103130 1 Ca pz 14 -0.759465 1 Ca pz
21 0.613229 1 Ca pz 24 -0.442185 1 Ca pz
27 0.193095 1 Ca pz 10 0.187851 1 Ca py
13 -0.129328 1 Ca py 20 0.104426 1 Ca py
23 -0.075299 1 Ca py 30 -0.062646 1 Ca pz
Vector 78 Occ=0.000000D+00 E= 1.087609D+02
MO Center= -5.1D-01, 1.8D-18, 1.4D-17, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.103131 1 Ca py 13 -0.759459 1 Ca py
20 0.613219 1 Ca py 23 -0.442175 1 Ca py
26 0.193091 1 Ca py 11 -0.187851 1 Ca pz
14 0.129327 1 Ca pz 21 -0.104424 1 Ca pz
24 0.075297 1 Ca pz 29 -0.062649 1 Ca py
Vector 79 Occ=0.000000D+00 E= 1.088823D+02
MO Center= -5.1D-01, -2.3D-21, 1.5D-17, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.119439 1 Ca px 12 -0.773859 1 Ca px
19 0.639937 1 Ca px 6 -0.516131 1 Ca s
22 -0.494424 1 Ca px 25 0.267803 1 Ca px
65 -0.160233 2 O s 40 0.123772 1 Ca dxx
37 0.117519 1 Ca dyy 39 0.117520 1 Ca dzz
Vector 80 Occ=0.000000D+00 E= 3.397430D+02
MO Center= -5.1D-01, 2.2D-20, 1.5D-16, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 22.746372 1 Ca s 34 -7.231294 1 Ca dxx
37 -7.244264 1 Ca dyy 39 -7.244264 1 Ca dzz
40 -4.567927 1 Ca dxx 43 -4.535276 1 Ca dyy
45 -4.535276 1 Ca dzz 4 -2.737806 1 Ca s
5 2.485836 1 Ca s 2 -2.028905 1 Ca s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.998 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 14 12 13 15 16 17 20 19 18
overlap 0.997 0.903 0.999 0.999 0.996 0.997 1.000 0.894 1.000 0.890
alpha 21 22 23 24 25 26 27 28 29 30
beta 22 21 23 24 26 25 27 28 30 29
overlap 0.913 0.998 0.999 0.999 0.986 0.999 0.999 0.998 0.998 1.000
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 35 37 36 39 38 40
overlap 0.993 0.974 0.999 0.982 0.985 1.000 0.997 1.000 0.999 1.000
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 51
overlap 0.999 0.999 1.000 0.999 0.998 0.999 0.996 1.000 0.999 0.996
alpha 51 52 53 54 55 56 57 58 59 60
beta 50 52 53 54 55 56 57 58 59 60
overlap 1.000 1.000 1.000 0.997 0.896 0.896 1.000 1.000 1.000 1.000
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 66 65 67 69 68 71
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.973 0.996 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 72 73 74 75 76 78 77 79 80
overlap 1.000 0.978 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7550 (Exact = 0.7500)
center of mass
--------------
x = 0.11755399 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 162.161734656439 0.000000000000
0.000000000000 0.000000000000 162.161734656439
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -14.000000 -13.000000 28.000000
1 1 0 0 -3.216472 -4.638820 -1.855867 3.278215
1 0 1 0 0.000000 -0.000000 0.000000 0.000000
1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 2 0 0 -13.661804 -51.518927 -43.647670 81.504794
2 1 1 0 0.000000 -0.000000 0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -9.893905 -5.597827 -4.296078 0.000000
2 0 1 1 -0.199155 -0.010677 -0.188478 0.000000
2 0 0 2 -11.042296 -5.659409 -5.382887 0.000000
Saving state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-105684-perm/dft-m06-2x-105684.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 59.1 date: Mon Jun 29 20:20:07 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Ca1O1 charge=1 mult=2
Caching 1-el integrals
Time after variat. SCF: 60.4
Time prior to 1st pass: 60.4
Total DFT energy = -752.518010637599
One electron energy = -1110.549546364647
Coulomb energy = 359.977212520363
Exchange-Corr. energy = -44.523998587204
Nuclear repulsion energy = 42.578321793888
Numeric. integr. density = 27.000001374973
Total iterative time = 2.2s
--------------------------
Expectation value of S2:
--------------------------
= 0.7550 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ca -0.949430 0.000000 0.000000 0.001838 -0.000000 -0.000000
2 O 2.808351 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 65.3 date: Mon Jun 29 20:20:13 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Ca1O1 charge=1 mult=2
Caching 1-el integrals
Time after variat. SCF: 66.4
Time prior to 1st pass: 66.4
Total DFT energy = -752.518011276851
One electron energy = -1110.086291689949
Coulomb energy = 359.736810938898
Exchange-Corr. energy = -44.521437855042
Nuclear repulsion energy = 42.352907329242
Numeric. integr. density = 27.000001033912
Total iterative time = 2.2s
--------------------------
Expectation value of S2:
--------------------------
= 0.7551 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ca -0.969430 0.000000 0.000000 -0.001745 -0.000000 -0.000000
2 O 2.808351 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 71.3 date: Mon Jun 29 20:20:19 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Ca1O1 charge=1 mult=2
Caching 1-el integrals
Time after variat. SCF: 72.4
Time prior to 1st pass: 72.4
Total DFT energy = -752.518019916348
One electron energy = -1110.317007654283
Coulomb energy = 359.856530185338
Exchange-Corr. energy = -44.522708309421
Nuclear repulsion energy = 42.465165862018
Numeric. integr. density = 27.000001206386
Total iterative time = 2.2s
--------------------------
Expectation value of S2:
--------------------------
= 0.7550 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ca -0.959430 0.010000 0.000000 0.000023 0.000015 -0.000001
2 O 2.808351 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 77.3 date: Mon Jun 29 20:20:25 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Ca1O1 charge=1 mult=2
Caching 1-el integrals
Time after variat. SCF: 78.4
Time prior to 1st pass: 78.4
Total DFT energy = -752.518019916348
One electron energy = -1110.317007654283
Coulomb energy = 359.856530185338
Exchange-Corr. energy = -44.522708309421
Nuclear repulsion energy = 42.465165862018
Numeric. integr. density = 27.000001206386
Total iterative time = 2.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7550 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ca -0.959430 -0.010000 0.000000 0.000023 -0.000015 0.000001
2 O 2.808351 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 83.4 date: Mon Jun 29 20:20:31 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Ca1O1 charge=1 mult=2
Caching 1-el integrals
Time after variat. SCF: 84.5
Time prior to 1st pass: 84.6
Total DFT energy = -752.518019955898
One electron energy = -1110.317013906150
Coulomb energy = 359.856537575825
Exchange-Corr. energy = -44.522709487591
Nuclear repulsion energy = 42.465165862018
Numeric. integr. density = 27.000001206224
Total iterative time = 2.2s
--------------------------
Expectation value of S2:
--------------------------
= 0.7550 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ca -0.959430 0.000000 0.010000 0.000023 -0.000001 0.000008
2 O 2.808351 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 89.6 date: Mon Jun 29 20:20:37 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Ca1O1 charge=1 mult=2
Caching 1-el integrals
Time after variat. SCF: 90.7
Time prior to 1st pass: 90.7
Total DFT energy = -752.518019955900
One electron energy = -1110.317013906184
Coulomb energy = 359.856537575862
Exchange-Corr. energy = -44.522709487595
Nuclear repulsion energy = 42.465165862018
Numeric. integr. density = 27.000001206224
Total iterative time = 2.2s
--------------------------
Expectation value of S2:
--------------------------
= 0.7550 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ca -0.959430 0.000000 -0.010000 0.000023 0.000001 -0.000008
2 O 2.808351 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 95.7 date: Mon Jun 29 20:20:43 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Ca1O1 charge=1 mult=2
Caching 1-el integrals
Time after variat. SCF: 96.8
Time prior to 1st pass: 96.9
Total DFT energy = -752.518011276927
One electron energy = -1110.086291689922
Coulomb energy = 359.736810938785
Exchange-Corr. energy = -44.521437855032
Nuclear repulsion energy = 42.352907329242
Numeric. integr. density = 27.000001033912
Total iterative time = 2.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7551 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ca -0.959430 0.000000 0.000000 -0.001745 -0.000000 -0.000000
2 O 2.818351 0.000000 0.000000 0.001745 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 101.8 date: Mon Jun 29 20:20:49 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Ca1O1 charge=1 mult=2
Caching 1-el integrals
Time after variat. SCF: 103.0
Time prior to 1st pass: 103.0
Total DFT energy = -752.518010637563
One electron energy = -1110.549546364472
Coulomb energy = 359.977212520211
Exchange-Corr. energy = -44.523998587191
Nuclear repulsion energy = 42.578321793888
Numeric. integr. density = 27.000001374973
Total iterative time = 2.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7550 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ca -0.959430 0.000000 0.000000 0.001838 -0.000000 -0.000000
2 O 2.798351 0.000000 0.000000 -0.001838 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 107.9 date: Mon Jun 29 20:20:56 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Ca1O1 charge=1 mult=2
Caching 1-el integrals
Time after variat. SCF: 109.0
Time prior to 1st pass: 109.1
Total DFT energy = -752.518019916293
One electron energy = -1110.317007654197
Coulomb energy = 359.856530185303
Exchange-Corr. energy = -44.522708309416
Nuclear repulsion energy = 42.465165862018
Numeric. integr. density = 27.000001206386
Total iterative time = 2.2s
--------------------------
Expectation value of S2:
--------------------------
= 0.7550 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ca -0.959430 0.000000 0.000000 0.000023 -0.000015 0.000001
2 O 2.808351 0.010000 0.000000 -0.000023 0.000015 -0.000001
atom: 2 xyz: 2(-) wall time: 113.9 date: Mon Jun 29 20:21:01 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Ca1O1 charge=1 mult=2
Caching 1-el integrals
Time after variat. SCF: 115.1
Time prior to 1st pass: 115.2
Total DFT energy = -752.518019916293
One electron energy = -1110.317007654198
Coulomb energy = 359.856530185303
Exchange-Corr. energy = -44.522708309416
Nuclear repulsion energy = 42.465165862018
Numeric. integr. density = 27.000001206386
Total iterative time = 2.2s
--------------------------
Expectation value of S2:
--------------------------
= 0.7550 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ca -0.959430 0.000000 0.000000 0.000023 0.000015 -0.000001
2 O 2.808351 -0.010000 0.000000 -0.000023 -0.000015 0.000001
atom: 2 xyz: 3(+) wall time: 120.1 date: Mon Jun 29 20:21:08 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Ca1O1 charge=1 mult=2
Caching 1-el integrals
Time after variat. SCF: 121.2
Time prior to 1st pass: 121.2
Total DFT energy = -752.518019955899
One electron energy = -1110.317013906115
Coulomb energy = 359.856537575774
Exchange-Corr. energy = -44.522709487576
Nuclear repulsion energy = 42.465165862018
Numeric. integr. density = 27.000001206224
Total iterative time = 2.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7550 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ca -0.959430 0.000000 0.000000 0.000023 0.000001 -0.000008
2 O 2.808351 0.000000 0.010000 -0.000023 -0.000001 0.000008
atom: 2 xyz: 3(-) wall time: 126.2 date: Mon Jun 29 20:21:14 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Ca1O1 charge=1 mult=2
Caching 1-el integrals
Time after variat. SCF: 127.2
Time prior to 1st pass: 127.3
Total DFT energy = -752.518019955928
One electron energy = -1110.317013906123
Coulomb energy = 359.856537575749
Exchange-Corr. energy = -44.522709487572
Nuclear repulsion energy = 42.465165862018
Numeric. integr. density = 27.000001206224
Total iterative time = 2.2s
--------------------------
Expectation value of S2:
--------------------------
= 0.7550 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ca -0.959430 0.000000 0.000000 0.000023 -0.000001 0.000008
2 O 2.808351 0.000000 -0.010000 -0.000023 0.000001 -0.000008
finite difference hessian delta = 1.000000000000000E-002
1 2 3 4 5 6
1 0.1791 -0.0000 -0.0000 -0.1791 0.0000 0.0000
2 -0.0000 0.0015 -0.0001 -0.0000 -0.0015 0.0001
3 -0.0000 -0.0001 0.0008 -0.0000 0.0001 -0.0008
4 -0.1791 -0.0000 -0.0000 0.1791 -0.0000 -0.0000
5 0.0000 -0.0015 0.0001 -0.0000 0.0015 -0.0001
6 0.0000 0.0001 -0.0008 -0.0000 -0.0001 0.0008
finite difference derivative dipole; delta = 1.000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 2.0385 [ 9.7915]
d_dipole_x/ = 0.0000 [ 0.0000]
d_dipole_x/ = -0.0000 [ -0.0000]
d_dipole_x/ = -1.0385 [ -4.9883]
d_dipole_x/ = -0.0000 [ -0.0000]
d_dipole_x/ = 0.0000 [ 0.0000]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = -0.0000 [ -0.0000]
d_dipole_y/ = 1.5835 [ 7.6058]
d_dipole_y/ = 0.0022 [ 0.0104]
d_dipole_y/ = -0.0000 [ -0.0000]
d_dipole_y/ = -0.5835 [ -2.8026]
d_dipole_y/ = -0.0022 [ -0.0104]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = 0.0000 [ 0.0000]
d_dipole_z/ = 0.0022 [ 0.0103]
d_dipole_z/ = 1.5951 [ 7.6614]
d_dipole_z/ = -0.0000 [ -0.0000]
d_dipole_z/ = -0.0022 [ -0.0103]
d_dipole_z/ = -0.5951 [ -2.8582]
triangle hessian written to
/people/bylaska/Work/SNWC/tifany-105684-perm/dft-m06-2x-105684.hess
derivative dipole written to
/people/bylaska/Work/SNWC/tifany-105684-perm/dft-m06-2x-105684.fd_ddipole
Deleting state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-105684-perm/dft-m06-2x-105684.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
--------------------------------------------------------------------------
Ca 1 -9.5942970D-01 0.0000000D+00 2.7755576D-17 3.9962590D+01
O 2 2.8083511D+00 0.0000000D+00 2.7755576D-17 1.5994910D+01
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6
----- ----- ----- ----- -----
1 4.48293D+00
2 -4.78633D-05 3.72247D-02
3 -4.76650D-05 -3.60868D-03 1.93001D-02
4 -7.08594D+00 -3.94036D-06 -4.10860D-06 1.12004D+01
5 1.55251D-04 -5.88393D-02 5.82332D-03 -1.19584D-04 9.30044D-02
6 1.54795D-04 5.58479D-03 -3.05066D-02 -1.19091D-04 -9.01613D-03 4.82203D-02
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -0.10 -0.06 -0.00 41.47 59.21 643.76
1 0.08750 0.02736 0.09729 0.00019 0.00006 -0.08457
2 -0.09392 0.06941 0.06503 -0.01633 -0.08301 0.00000
3 0.03734 0.11092 -0.06462 -0.08298 0.01621 0.00000
4 0.08750 0.02737 0.09729 0.00019 0.00007 0.21130
5 -0.09417 0.06916 0.06503 0.03995 0.20747 -0.00000
6 0.03669 0.11108 -0.06462 0.20749 -0.04008 -0.00000
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.099 || 0.420 -0.450 0.181
2 -0.056 || 0.131 0.334 0.532
3 -0.004 || 0.467 0.312 -0.310
4 41.468 || 0.001 -0.239 -1.229
5 59.211 || 0.000 -1.212 0.236
6 643.759 || -1.882 0.000 0.000
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.099 || 0.017871 0.412 17.422 3.142
2 -0.056 || 0.017870 0.412 17.421 3.142
3 -0.004 || 0.017871 0.412 17.421 3.142
4 41.468 || 0.067992 1.569 66.282 11.955
5 59.211 || 0.066099 1.525 64.437 11.622
6 643.759 || 0.153547 3.542 149.685 26.997
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Dependent rotation vector no. 1
found in ECKART; assuming linear geometry
Projected Nuclear Hessian trans-rot subspace norm:6.1132D-44
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6
----- ----- ----- ----- -----
1 4.48293D+00
2 -1.58967D-20 0.00000D+00
3 -1.05978D-20 0.00000D+00 0.00000D+00
4 -7.08594D+00 2.25098D-20 2.61742D-20 1.12004D+01
5 1.67515D-20 0.00000D+00 0.00000D+00 -2.64782D-20 0.00000D+00
6 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00
center of mass
--------------
x = 0.11755399 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 162.161734656439 0.000000000000
0.000000000000 0.000000000000 162.161734656439
Rotational Constants
--------------------
A= 0.000000 cm-1 ( 0.000000 K)
B= 0.371235 cm-1 ( 0.534113 K)
C= 0.371235 cm-1 ( 0.534113 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Linear Molecule
Zero-Point correction to Energy = 0.920 kcal/mol ( 0.001466 au)
Thermal correction to Energy = 2.487 kcal/mol ( 0.003963 au)
Thermal correction to Enthalpy = 3.079 kcal/mol ( 0.004906 au)
Total Entropy = 52.900 cal/mol-K
- Translational = 37.970 cal/mol-K (mol. weight = 55.9575)
- Rotational = 14.549 cal/mol-K (symmetry # = 1)
- Vibrational = 0.380 cal/mol-K
Cv (constant volume heat capacity) = 5.906 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 1.986 cal/mol-K
- Vibrational = 0.940 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 0.00 643.76
1 0.00000 0.00000 0.00000 0.00000 0.13368 -0.08457
2 0.15819 0.00000 0.00000 0.00000 0.00000 0.00000
3 0.00000 0.15819 0.00000 0.00000 0.00000 0.00000
4 0.00000 0.00000 0.00000 0.00000 0.13368 0.21130
5 0.00000 0.00000 0.25004 0.00000 0.00000 0.00000
6 0.00000 0.00000 0.00000 0.25004 0.00000 0.00000
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 0.000 || 0.000 1.203 0.002
2 0.000 || -0.000 0.002 1.212
3 0.000 || -0.000 -0.701 -0.003
4 0.000 || 0.000 -0.003 -0.715
5 0.000 || 0.642 -0.000 0.000
6 643.759 || -1.882 0.000 -0.000
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 0.000 || 0.062744 1.448 61.166 11.032
2 0.000 || 0.063665 1.469 62.064 11.194
3 0.000 || 0.021285 0.491 20.750 3.742
4 0.000 || 0.022139 0.511 21.582 3.892
5 0.000 || 0.017871 0.412 17.421 3.142
6 643.759 || 0.153547 3.542 149.685 26.997
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 65.1s wall: 77.2s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Ca1O1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ca 6-311++G(2d,2p) 20 51 9s8p3d
O 6-311++G(2d,2p) 11 29 5s4p2d
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 20.000 2.223
2 8.000 1.576
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -0.95942970 0.00000000 0.00000000 2.223
2 2.80835110 0.00000000 0.00000000 1.576
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 112, 0 ) 0
2 ( 92, 0 ) 0
number of -cosmo- surface points = 204
molecular surface = 74.377 angstrom**2
molecular volume = 50.791 angstrom**3
G(cav/disp) = 1.232 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 27
Alpha electrons : 14
Beta electrons : 13
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 80
number of shells: 31
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ca 1.80 112 19.0 590
O 0.60 49 12.0 434
Grid pruning is: on
Number of quadrature shells: 161
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: ovcb theory=dft xc=m06-2x formula=Ca1O1 charge=1 mult=2
Time after variat. SCF: 133.5
Time prior to 1st pass: 133.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254952
Stack Space remaining (MW): 62.26 62258404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -752.5180199804 -7.95D+02 6.84D-08 4.78D-11 134.3
4.01D-07 3.78D-10
d= 0,ls=0.0,diis 2 -752.5180199816 -1.20D-09 2.84D-08 4.64D-11 135.1
1.91D-07 3.81D-10
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254112
Stack Space remaining (MW): 62.26 62258404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -752.6770217288 -1.59D-01 3.00D-03 7.96D-03 136.2
3.20D-03 7.04D-03
d= 0,ls=0.0,diis 2 -752.6864588908 -9.44D-03 4.56D-04 3.50D-03 137.1
4.68D-04 2.84D-03
d= 0,ls=0.0,diis 3 -752.6874135693 -9.55D-04 2.95D-04 7.47D-04 138.0
3.41D-04 6.17D-04
d= 0,ls=0.0,diis 4 -752.6877253317 -3.12D-04 6.76D-05 2.27D-05 139.0
8.61D-05 1.93D-05
d= 0,ls=0.0,diis 5 -752.6877155760 9.76D-06 7.62D-06 1.60D-06 139.9
1.23D-05 2.07D-06
d= 0,ls=0.0,diis 6 -752.6877167329 -1.16D-06 3.70D-06 4.79D-08 140.8
3.38D-06 5.60D-08
d= 0,ls=0.0,diis 7 -752.6877166007 1.32D-07 1.38D-06 7.97D-09 141.7
2.00D-06 8.67D-09
Total DFT energy = -752.687716600680
One electron energy = -1104.236630344604
Coulomb energy = 359.518141117990
Exchange-Corr. energy = -44.539055319342
Nuclear repulsion energy = 42.465315427305
COSMO energy = -5.895487482029
Numeric. integr. density = 27.000001112154
Total iterative time = 8.2s
COSMO solvation results
-----------------------
gas phase energy = -752.518019981611
sol phase energy = -752.687716600680
(electrostatic) solvation energy = 0.169696619069 ( 106.49 kcal/mol)
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.467380D+02
MO Center= -5.1D-01, -7.3D-20, 1.5D-17, r^2= 2.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.684972 1 Ca s 1 0.384339 1 Ca s
3 0.033416 1 Ca s 6 0.026714 1 Ca s
Vector 2 Occ=1.000000D+00 E=-1.963029D+01
MO Center= 1.5D+00, -2.4D-18, -5.6D-18, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.553899 2 O s 53 0.464261 2 O s
Vector 3 Occ=1.000000D+00 E=-1.584936D+01
MO Center= -5.1D-01, 4.4D-17, 7.0D-16, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.569978 1 Ca s 3 0.526373 1 Ca s
2 -0.341098 1 Ca s 1 -0.121090 1 Ca s
6 -0.099603 1 Ca s 5 0.090300 1 Ca s
Vector 4 Occ=1.000000D+00 E=-1.296353D+01
MO Center= -5.1D-01, 5.2D-17, 3.2D-17, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.904746 1 Ca py 14 -0.152190 1 Ca pz
10 0.094980 1 Ca py 20 0.076214 1 Ca py
Vector 5 Occ=1.000000D+00 E=-1.296309D+01
MO Center= -5.1D-01, -8.2D-17, -3.5D-16, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.904760 1 Ca pz 13 0.152193 1 Ca py
11 0.094982 1 Ca pz 21 0.076184 1 Ca pz
Vector 6 Occ=1.000000D+00 E=-1.296256D+01
MO Center= -5.1D-01, 7.1D-18, -1.2D-16, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.917520 1 Ca px 9 0.096331 1 Ca px
19 0.077240 1 Ca px
Vector 7 Occ=1.000000D+00 E=-1.953341D+00
MO Center= -5.1D-01, 3.3D-15, -4.2D-15, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.597831 1 Ca s 5 0.594371 1 Ca s
4 -0.468568 1 Ca s 3 -0.267133 1 Ca s
2 0.127476 1 Ca s 1 0.042478 1 Ca s
Vector 8 Occ=1.000000D+00 E=-1.205857D+00
MO Center= -2.9D-01, -1.1D-16, -2.3D-16, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.550539 1 Ca px 12 -0.308705 1 Ca px
19 0.260712 1 Ca px 25 0.257723 1 Ca px
57 0.176626 2 O s 61 0.127953 2 O s
53 -0.060914 2 O s 52 -0.039426 2 O s
58 -0.035581 2 O px 9 -0.029666 1 Ca px
Vector 9 Occ=1.000000D+00 E=-1.188922D+00
MO Center= -5.1D-01, -4.1D-15, 6.7D-16, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.593431 1 Ca py 13 -0.329629 1 Ca py
20 0.277976 1 Ca py 26 0.274437 1 Ca py
24 -0.100502 1 Ca pz 14 0.055826 1 Ca pz
21 -0.047078 1 Ca pz 27 -0.046480 1 Ca pz
10 -0.031673 1 Ca py
Vector 10 Occ=1.000000D+00 E=-1.187227D+00
MO Center= -5.1D-01, 6.0D-16, 4.9D-15, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.593288 1 Ca pz 14 -0.329703 1 Ca pz
21 0.278209 1 Ca pz 27 0.274366 1 Ca pz
23 0.100481 1 Ca py 13 -0.055839 1 Ca py
20 0.047118 1 Ca py 26 0.046465 1 Ca py
11 -0.031680 1 Ca pz
Vector 11 Occ=1.000000D+00 E=-1.016540D+00
MO Center= 1.2D+00, 5.3D-16, 4.8D-17, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.541528 2 O s 61 0.459776 2 O s
22 -0.236045 1 Ca px 53 -0.185470 2 O s
12 0.128620 1 Ca px 52 -0.120166 2 O s
19 -0.112394 1 Ca px 25 -0.105750 1 Ca px
6 -0.063145 1 Ca s 7 0.049884 1 Ca s
Vector 12 Occ=1.000000D+00 E=-4.561768D-01
MO Center= 1.4D+00, -9.1D-17, 9.6D-17, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.431657 2 O py 63 0.423238 2 O py
55 0.298113 2 O py 60 -0.072704 2 O pz
64 -0.071364 2 O pz 41 0.066578 1 Ca dxy
47 0.064010 1 Ca dxy 35 0.052178 1 Ca dxy
56 -0.050221 2 O pz 23 -0.048676 1 Ca py
Vector 13 Occ=1.000000D+00 E=-4.114553D-01
MO Center= 1.4D+00, -5.2D-16, -3.9D-16, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.449954 2 O px 58 0.422673 2 O px
54 0.292543 2 O px 7 -0.182215 1 Ca s
65 0.143575 2 O s 22 0.120005 1 Ca px
6 0.115644 1 Ca s 5 0.084323 1 Ca s
40 -0.075975 1 Ca dxx 34 -0.070429 1 Ca dxx
Vector 14 Occ=1.000000D+00 E=-3.997725D-01
MO Center= 1.4D+00, 2.8D-17, -3.3D-16, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.423321 2 O pz 60 0.414033 2 O pz
56 0.287348 2 O pz 48 0.082143 1 Ca dxz
42 0.081136 1 Ca dxz 68 0.076370 2 O pz
63 0.071317 2 O py 59 0.069837 2 O py
36 0.065198 1 Ca dxz 24 -0.052349 1 Ca pz
Vector 15 Occ=0.000000D+00 E=-3.066206D-02
MO Center= -7.1D-01, -7.6D-14, 4.0D-14, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.607922 1 Ca s 7 0.314467 1 Ca s
6 -0.307195 1 Ca s 15 0.282660 1 Ca s
65 -0.187595 2 O s 5 -0.121775 1 Ca s
4 0.097540 1 Ca s 57 -0.070678 2 O s
51 0.064880 1 Ca dzz 31 0.054364 1 Ca px
Vector 16 Occ=0.000000D+00 E= 6.017535D-03
MO Center= 1.5D+00, -3.0D-12, 6.8D-13, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.859784 1 Ca px 15 0.458603 1 Ca s
8 -0.295993 1 Ca s 28 0.151099 1 Ca px
65 -0.092593 2 O s 31 0.065176 1 Ca px
6 0.059029 1 Ca s 61 -0.050835 2 O s
22 -0.044411 1 Ca px 62 -0.043898 2 O px
Vector 17 Occ=0.000000D+00 E= 6.545211D-03
MO Center= -5.5D-01, 3.6D-12, -6.1D-13, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.828872 1 Ca py 18 -0.141271 1 Ca pz
29 0.138847 1 Ca py 32 0.124867 1 Ca py
47 -0.084962 1 Ca dxy 23 -0.049037 1 Ca py
35 -0.042456 1 Ca dxy 41 -0.040334 1 Ca dxy
63 -0.025856 2 O py
Vector 18 Occ=0.000000D+00 E= 7.349054D-03
MO Center= -5.4D-01, -2.1D-14, -1.2D-13, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.865907 1 Ca pz 17 0.148206 1 Ca py
30 0.145800 1 Ca pz 48 -0.084281 1 Ca dxz
33 0.077688 1 Ca pz 24 -0.047308 1 Ca pz
36 -0.043484 1 Ca dxz 42 -0.042211 1 Ca dxz
64 -0.032495 2 O pz
Vector 19 Occ=0.000000D+00 E= 1.669548D-02
MO Center= -3.1D+00, -4.3D-13, -1.5D-13, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -1.430843 1 Ca s 8 1.386294 1 Ca s
16 0.534224 1 Ca px 7 -0.419636 1 Ca s
6 -0.322870 1 Ca s 31 -0.269292 1 Ca px
65 -0.222368 2 O s 51 0.169828 1 Ca dzz
49 0.156053 1 Ca dyy 28 0.132952 1 Ca px
Vector 20 Occ=0.000000D+00 E= 3.163904D-02
MO Center= -6.4D-01, 1.2D-13, -2.1D-14, r^2= 4.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 -1.416454 1 Ca py 17 1.298495 1 Ca py
33 0.253240 1 Ca pz 18 -0.232293 1 Ca pz
47 0.172867 1 Ca dxy 29 -0.098232 1 Ca py
35 0.093630 1 Ca dxy 41 0.091249 1 Ca dxy
23 0.090539 1 Ca py 67 0.038512 2 O py
Vector 21 Occ=0.000000D+00 E= 3.234656D-02
MO Center= -6.4D-01, -2.7D-14, -1.5D-13, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.402876 1 Ca pz 18 -1.270847 1 Ca pz
32 0.251162 1 Ca py 17 -0.227390 1 Ca py
48 -0.176423 1 Ca dxz 30 0.112893 1 Ca pz
36 -0.097320 1 Ca dxz 42 -0.095865 1 Ca dxz
24 -0.092684 1 Ca pz 14 0.034938 1 Ca pz
Vector 22 Occ=0.000000D+00 E= 3.493822D-02
MO Center= -1.6D-02, -8.9D-14, 3.3D-13, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.665205 1 Ca px 16 -1.272690 1 Ca px
8 0.628946 1 Ca s 7 -0.491707 1 Ca s
15 -0.313023 1 Ca s 66 -0.227583 2 O px
46 -0.176173 1 Ca dxx 6 -0.112446 1 Ca s
28 -0.111815 1 Ca px 51 0.090310 1 Ca dzz
Vector 23 Occ=0.000000D+00 E= 6.158609D-02
MO Center= -5.1D-01, 1.1D-15, 7.2D-16, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.065837 1 Ca dyz 38 0.597441 1 Ca dyz
44 0.581469 1 Ca dyz 8 -0.026191 1 Ca s
Vector 24 Occ=0.000000D+00 E= 6.271641D-02
MO Center= -5.0D-01, 2.5D-15, 6.9D-16, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.532044 1 Ca dyy 51 -0.528432 1 Ca dzz
37 0.301350 1 Ca dyy 43 0.301717 1 Ca dyy
39 -0.297611 1 Ca dzz 45 -0.282592 1 Ca dzz
8 0.084391 1 Ca s 31 0.062123 1 Ca px
7 -0.053437 1 Ca s 15 -0.035025 1 Ca s
Vector 25 Occ=0.000000D+00 E= 8.375343D-02
MO Center= -6.0D-01, -6.1D-15, 5.4D-16, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.996083 1 Ca dxy 32 0.707891 1 Ca py
35 0.573569 1 Ca dxy 41 0.561310 1 Ca dxy
29 -0.384404 1 Ca py 17 -0.367178 1 Ca py
63 -0.173342 2 O py 48 -0.169703 1 Ca dxz
33 -0.120302 1 Ca pz 59 -0.098417 2 O py
Vector 26 Occ=0.000000D+00 E= 8.674355D-02
MO Center= -6.0D-01, 2.4D-15, 1.3D-14, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.002903 1 Ca dxz 33 0.733128 1 Ca pz
36 0.570166 1 Ca dxz 42 0.551852 1 Ca dxz
30 -0.394235 1 Ca pz 18 -0.376351 1 Ca pz
64 -0.194308 2 O pz 47 0.170732 1 Ca dxy
32 0.125092 1 Ca py 60 -0.102465 2 O pz
Vector 27 Occ=0.000000D+00 E= 8.789485D-02
MO Center= 5.7D-04, 1.9D-14, 1.2D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.299507 1 Ca s 8 -1.379915 1 Ca s
28 1.104331 1 Ca px 31 -1.030872 1 Ca px
65 -0.691863 2 O s 46 -0.648036 1 Ca dxx
16 0.524402 1 Ca px 15 0.496066 1 Ca s
40 -0.482074 1 Ca dxx 5 -0.345412 1 Ca s
Vector 28 Occ=0.000000D+00 E= 1.204347D-01
MO Center= -1.8D+00, 1.2D-14, 1.3D-13, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.578808 1 Ca s 8 -3.237094 1 Ca s
28 -1.584932 1 Ca px 65 1.278257 2 O s
31 1.023424 1 Ca px 15 0.892759 1 Ca s
46 -0.795785 1 Ca dxx 5 -0.715610 1 Ca s
6 0.516515 1 Ca s 49 -0.487411 1 Ca dyy
Vector 29 Occ=0.000000D+00 E= 1.294382D-01
MO Center= -2.4D-01, -2.5D-14, -1.5D-13, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.585897 1 Ca pz 33 -1.478734 1 Ca pz
18 0.669485 1 Ca pz 48 0.421170 1 Ca dxz
68 -0.258918 2 O pz 29 0.246351 1 Ca py
32 -0.229696 1 Ca py 36 0.217369 1 Ca dxz
42 0.202378 1 Ca dxz 24 -0.151238 1 Ca pz
Vector 30 Occ=0.000000D+00 E= 1.307826D-01
MO Center= -2.6D-01, -1.9D-14, 1.3D-15, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.584084 1 Ca py 32 -1.476677 1 Ca py
17 0.669121 1 Ca py 47 0.385144 1 Ca dxy
67 -0.249264 2 O py 30 -0.246154 1 Ca pz
33 0.229493 1 Ca pz 35 0.212552 1 Ca dxy
41 0.205834 1 Ca dxy 23 -0.155049 1 Ca py
Vector 31 Occ=0.000000D+00 E= 1.833514D-01
MO Center= 1.6D+00, -8.7D-15, -4.2D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.669214 1 Ca s 66 1.704348 2 O px
28 1.660310 1 Ca px 8 -1.606062 1 Ca s
31 -1.446229 1 Ca px 61 -1.241508 2 O s
16 0.491931 1 Ca px 46 0.349657 1 Ca dxx
62 -0.237170 2 O px 15 0.220981 1 Ca s
Vector 32 Occ=0.000000D+00 E= 2.063235D-01
MO Center= 1.5D+00, 9.4D-16, 6.6D-15, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.659009 2 O pz 64 -0.537551 2 O pz
30 -0.488047 1 Ca pz 48 -0.478413 1 Ca dxz
33 -0.411109 1 Ca pz 67 0.252949 2 O py
18 0.162174 1 Ca pz 36 -0.147106 1 Ca dxz
42 -0.116645 1 Ca dxz 56 -0.110163 2 O pz
Vector 33 Occ=0.000000D+00 E= 2.120291D-01
MO Center= 1.5D+00, 2.6D-15, -3.3D-16, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.651444 2 O py 63 -0.500801 2 O py
29 -0.495525 1 Ca py 47 -0.493943 1 Ca dxy
32 -0.398206 1 Ca py 68 -0.251549 2 O pz
17 0.156592 1 Ca py 35 -0.152376 1 Ca dxy
41 -0.118892 1 Ca dxy 55 -0.105576 2 O py
Vector 34 Occ=0.000000D+00 E= 2.351316D-01
MO Center= 2.3D-01, -7.4D-16, -5.9D-15, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.200053 1 Ca s 65 -2.754035 2 O s
28 2.438738 1 Ca px 49 -0.886292 1 Ca dyy
51 -0.883889 1 Ca dzz 8 -0.859219 1 Ca s
6 0.611754 1 Ca s 5 -0.596454 1 Ca s
62 0.587335 2 O px 45 -0.558276 1 Ca dzz
Vector 35 Occ=0.000000D+00 E= 3.010198D-01
MO Center= 3.4D-01, -4.9D-16, -4.1D-15, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 7.115733 2 O s 7 -4.196458 1 Ca s
28 -3.655959 1 Ca px 66 -3.457288 2 O px
61 -2.600000 2 O s 46 -0.746742 1 Ca dxx
31 0.669641 1 Ca px 57 0.323624 2 O s
62 0.321113 2 O px 78 0.281012 2 O dyy
Vector 36 Occ=0.000000D+00 E= 4.636649D-01
MO Center= -5.0D-01, 7.4D-16, -1.1D-16, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.531783 1 Ca dyz 44 -0.961490 1 Ca dyz
38 -0.704653 1 Ca dyz 7 -0.062601 1 Ca s
49 0.029973 1 Ca dyy 79 0.028710 2 O dyz
Vector 37 Occ=0.000000D+00 E= 4.653641D-01
MO Center= -5.0D-01, -1.5D-16, -5.0D-15, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.829572 1 Ca dzz 49 -0.704942 1 Ca dyy
43 0.503720 1 Ca dyy 45 -0.454911 1 Ca dzz
37 0.356125 1 Ca dyy 39 -0.347408 1 Ca dzz
7 -0.192276 1 Ca s 46 0.060819 1 Ca dxx
8 0.053110 1 Ca s 5 0.032013 1 Ca s
Vector 38 Occ=0.000000D+00 E= 5.208563D-01
MO Center= -4.9D-01, -7.4D-16, -1.9D-15, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.010177 1 Ca dxz 42 -0.926040 1 Ca dxz
36 -0.669424 1 Ca dxz 68 -0.568338 2 O pz
30 0.350709 1 Ca pz 47 0.326941 1 Ca dxy
64 -0.153255 2 O pz 41 -0.150605 1 Ca dxy
35 -0.108853 1 Ca dxy 67 -0.092513 2 O py
Vector 39 Occ=0.000000D+00 E= 5.243643D-01
MO Center= -4.8D-01, 2.4D-16, -5.7D-16, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.011081 1 Ca dxy 41 -0.919452 1 Ca dxy
35 -0.669400 1 Ca dxy 67 -0.568305 2 O py
29 0.356373 1 Ca py 48 -0.327014 1 Ca dxz
42 0.149517 1 Ca dxz 63 -0.148741 2 O py
36 0.108873 1 Ca dxz 68 0.092338 2 O pz
Vector 40 Occ=0.000000D+00 E= 5.543599D-01
MO Center= -1.2D+00, -7.8D-16, -1.4D-15, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 4.439828 2 O s 28 -3.517415 1 Ca px
46 -3.083470 1 Ca dxx 66 -1.724331 2 O px
6 1.059684 1 Ca s 61 1.000066 2 O s
8 -0.826412 1 Ca s 45 -0.798939 1 Ca dzz
31 0.794533 1 Ca px 43 -0.797011 1 Ca dyy
Vector 41 Occ=0.000000D+00 E= 6.905981D-01
MO Center= -3.1D-01, -2.0D-15, -8.1D-14, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 27.559730 1 Ca s 49 -7.793683 1 Ca dyy
51 -7.784174 1 Ca dzz 46 -7.132792 1 Ca dxx
8 -6.337121 1 Ca s 6 5.291389 1 Ca s
5 -4.723205 1 Ca s 40 -3.913172 1 Ca dxx
43 -3.899692 1 Ca dyy 45 -3.903016 1 Ca dzz
Vector 42 Occ=0.000000D+00 E= 7.656238D-01
MO Center= -4.8D-01, -1.2D-14, 2.8D-15, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.827026 1 Ca py 23 -1.209735 1 Ca py
29 -1.077868 1 Ca py 32 0.622036 1 Ca py
27 -0.319773 1 Ca pz 17 -0.257756 1 Ca py
24 0.211741 1 Ca pz 13 0.207610 1 Ca py
30 0.188627 1 Ca pz 63 0.149280 2 O py
Vector 43 Occ=0.000000D+00 E= 7.669862D-01
MO Center= -4.9D-01, 8.3D-15, 5.7D-14, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.832153 1 Ca pz 24 -1.213770 1 Ca pz
30 -1.076967 1 Ca pz 33 0.617298 1 Ca pz
26 0.320599 1 Ca py 18 -0.255882 1 Ca pz
23 -0.212383 1 Ca py 14 0.208080 1 Ca pz
29 -0.188478 1 Ca py 48 -0.128179 1 Ca dxz
Vector 44 Occ=0.000000D+00 E= 9.306472D-01
MO Center= 6.5D-02, -1.2D-15, 1.2D-15, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 4.237012 2 O s 61 -1.930166 2 O s
25 -1.903257 1 Ca px 7 -1.722334 1 Ca s
28 -1.628634 1 Ca px 66 -1.547762 2 O px
46 -1.480363 1 Ca dxx 6 1.457317 1 Ca s
22 1.169812 1 Ca px 57 0.738767 2 O s
Vector 45 Occ=0.000000D+00 E= 9.711427D-01
MO Center= 3.5D-01, 1.5D-15, 1.4D-14, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 5.288401 2 O s 6 -4.446857 1 Ca s
57 -1.855187 2 O s 65 -1.449292 2 O s
5 1.431008 1 Ca s 43 1.422415 1 Ca dyy
45 1.419604 1 Ca dzz 40 1.279782 1 Ca dxx
8 1.078734 1 Ca s 25 -0.992176 1 Ca px
Vector 46 Occ=0.000000D+00 E= 9.975574D-01
MO Center= 5.5D-01, 5.6D-15, 6.7D-15, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.519234 1 Ca s 61 3.582528 2 O s
65 -2.847777 2 O s 5 -1.675792 1 Ca s
40 -1.635603 1 Ca dxx 43 -1.641305 1 Ca dyy
45 -1.640746 1 Ca dzz 57 -1.286423 2 O s
28 0.920103 1 Ca px 46 0.827771 1 Ca dxx
Vector 47 Occ=0.000000D+00 E= 1.055637D+00
MO Center= 1.4D+00, -4.7D-15, 3.3D-16, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.674336 2 O py 67 -0.871683 2 O py
59 -0.833083 2 O py 64 -0.284915 2 O pz
26 -0.280134 1 Ca py 55 -0.258314 2 O py
29 0.185242 1 Ca py 23 0.173914 1 Ca py
68 0.148355 2 O pz 35 -0.145386 1 Ca dxy
Vector 48 Occ=0.000000D+00 E= 1.090030D+00
MO Center= 1.4D+00, -1.0D-15, -5.7D-15, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.664093 2 O pz 68 -0.853898 2 O pz
60 -0.848397 2 O pz 63 0.283220 2 O py
56 -0.260230 2 O pz 27 -0.254543 1 Ca pz
30 0.172022 1 Ca pz 24 0.156381 1 Ca pz
36 -0.149913 1 Ca dxz 67 -0.145304 2 O py
Vector 49 Occ=0.000000D+00 E= 1.253580D+00
MO Center= 1.2D+00, 3.3D-16, 9.5D-16, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 8.800040 1 Ca s 6 3.893668 1 Ca s
61 3.294074 2 O s 65 -2.591715 2 O s
5 -2.213595 1 Ca s 46 -2.119927 1 Ca dxx
40 -2.063947 1 Ca dxx 62 -1.984016 2 O px
49 -1.954841 1 Ca dyy 51 -1.943381 1 Ca dzz
Vector 50 Occ=0.000000D+00 E= 1.509026D+00
MO Center= 1.5D+00, 2.3D-16, -1.1D-16, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.870311 2 O dyy 80 -0.783808 2 O dzz
79 -0.523168 2 O dyz 6 -0.255244 1 Ca s
61 -0.178592 2 O s 7 -0.164133 1 Ca s
51 0.119339 1 Ca dzz 5 0.114391 1 Ca s
43 0.107099 1 Ca dyy 40 0.097098 1 Ca dxx
Vector 51 Occ=0.000000D+00 E= 1.511090D+00
MO Center= 1.5D+00, 2.1D-16, 6.6D-16, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.656224 2 O dyz 80 -0.263404 2 O dzz
78 0.260574 2 O dyy 50 -0.167533 1 Ca dyz
38 0.035081 1 Ca dyz 49 -0.027610 1 Ca dyy
51 0.025488 1 Ca dzz
Vector 52 Occ=0.000000D+00 E= 1.557827D+00
MO Center= 1.3D+00, -1.3D-16, 6.5D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.726059 2 O dxy 47 0.642810 1 Ca dxy
35 0.361235 1 Ca dxy 41 -0.351835 1 Ca dxy
67 -0.297635 2 O py 77 -0.292325 2 O dxz
26 0.277263 1 Ca py 23 -0.159400 1 Ca py
48 -0.108855 1 Ca dxz 29 0.107328 1 Ca py
Vector 53 Occ=0.000000D+00 E= 1.582159D+00
MO Center= 1.3D+00, 8.5D-17, 3.4D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.724992 2 O dxz 48 0.636786 1 Ca dxz
36 0.381994 1 Ca dxz 42 -0.371135 1 Ca dxz
68 -0.294661 2 O pz 76 0.292135 2 O dxy
27 0.269724 1 Ca pz 24 -0.154400 1 Ca pz
47 0.107853 1 Ca dxy 30 0.106285 1 Ca pz
Vector 54 Occ=0.000000D+00 E= 1.804806D+00
MO Center= 5.5D-01, 3.5D-16, -4.0D-16, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.725878 1 Ca s 65 2.185267 2 O s
7 -1.247003 1 Ca s 25 -1.176078 1 Ca px
28 -1.137257 1 Ca px 43 -1.128251 1 Ca dyy
45 -1.127894 1 Ca dzz 5 -1.065049 1 Ca s
46 -0.923156 1 Ca dxx 34 -0.868186 1 Ca dxx
Vector 55 Occ=0.000000D+00 E= 2.108630D+00
MO Center= -5.1D-01, -5.7D-16, -4.8D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -2.286855 1 Ca dyz 38 2.087665 1 Ca dyz
50 0.720838 1 Ca dyz 79 -0.038376 2 O dyz
Vector 56 Occ=0.000000D+00 E= 2.109107D+00
MO Center= -5.1D-01, 4.9D-16, -2.7D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.149530 1 Ca dzz 43 -1.137628 1 Ca dyy
37 1.045471 1 Ca dyy 39 -1.041987 1 Ca dzz
49 0.366351 1 Ca dyy 51 -0.355254 1 Ca dzz
Vector 57 Occ=0.000000D+00 E= 2.178138D+00
MO Center= -4.1D-01, 2.8D-16, -2.8D-17, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.296000 1 Ca dxy 35 -2.026852 1 Ca dxy
47 -0.812185 1 Ca dxy 42 -0.391856 1 Ca dxz
36 0.345925 1 Ca dxz 76 0.343712 2 O dxy
67 0.242660 2 O py 48 0.138594 1 Ca dxz
63 -0.128133 2 O py 29 -0.117477 1 Ca py
Vector 58 Occ=0.000000D+00 E= 2.181026D+00
MO Center= -4.1D-01, -7.2D-17, -4.1D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.292463 1 Ca dxz 36 -2.022998 1 Ca dxz
48 -0.803955 1 Ca dxz 41 0.391270 1 Ca dxy
77 0.361046 2 O dxz 35 -0.345275 1 Ca dxy
68 0.241968 2 O pz 47 -0.137237 1 Ca dxy
64 -0.132751 2 O pz 30 -0.115686 1 Ca pz
Vector 59 Occ=0.000000D+00 E= 2.576779D+00
MO Center= 2.7D-02, 8.4D-17, -7.7D-17, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.697367 1 Ca s 61 2.420119 2 O s
40 -2.165083 1 Ca dxx 65 -1.673440 2 O s
62 -1.061279 2 O px 34 1.024141 1 Ca dxx
25 -0.988252 1 Ca px 28 0.899734 1 Ca px
80 -0.817719 2 O dzz 6 0.810619 1 Ca s
Vector 60 Occ=0.000000D+00 E= 2.940697D+00
MO Center= 1.5D+00, 6.8D-17, 1.1D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 7.018280 2 O s 65 -2.316123 2 O s
78 -2.316458 2 O dyy 80 -2.317926 2 O dzz
75 -2.258880 2 O dxx 7 0.918612 1 Ca s
57 -0.780079 2 O s 66 0.463522 2 O px
53 -0.383149 2 O s 28 0.350993 1 Ca px
Vector 61 Occ=0.000000D+00 E= 4.095358D+00
MO Center= -6.2D-01, 2.0D-15, 3.1D-13, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 25.012148 1 Ca s 5 -13.547781 1 Ca s
40 -6.234602 1 Ca dxx 43 -5.902561 1 Ca dyy
45 -5.901770 1 Ca dzz 7 2.961063 1 Ca s
37 -1.683032 1 Ca dyy 39 -1.683571 1 Ca dzz
4 1.580845 1 Ca s 34 -1.516565 1 Ca dxx
Vector 62 Occ=0.000000D+00 E= 4.188359D+00
MO Center= -5.1D-01, 5.0D-14, -8.5D-15, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.456465 1 Ca py 20 -2.113780 1 Ca py
26 -1.233798 1 Ca py 13 0.625503 1 Ca py
24 -0.425012 1 Ca pz 29 0.394917 1 Ca py
21 0.365724 1 Ca pz 27 0.213466 1 Ca pz
32 -0.212798 1 Ca py 14 -0.108224 1 Ca pz
Vector 63 Occ=0.000000D+00 E= 4.189022D+00
MO Center= -5.1D-01, -5.1D-14, -2.9D-13, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.456241 1 Ca pz 21 -2.113834 1 Ca pz
27 -1.233372 1 Ca pz 14 0.625536 1 Ca pz
23 0.424978 1 Ca py 30 0.395054 1 Ca pz
20 -0.365732 1 Ca py 26 -0.213400 1 Ca py
33 -0.212740 1 Ca pz 13 0.108229 1 Ca py
Vector 64 Occ=0.000000D+00 E= 4.333288D+00
MO Center= -3.8D-01, -4.1D-16, -8.2D-15, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.227239 1 Ca s 5 -2.912113 1 Ca s
22 2.704910 1 Ca px 19 -2.164174 1 Ca px
25 -1.722174 1 Ca px 40 -1.453732 1 Ca dxx
43 -1.279136 1 Ca dyy 45 -1.279147 1 Ca dzz
65 0.839752 2 O s 12 0.623868 1 Ca px
Vector 65 Occ=0.000000D+00 E= 5.018337D+00
MO Center= 1.5D+00, -9.3D-17, 5.5D-17, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.510601 2 O py 55 -1.258052 2 O py
63 -0.881328 2 O py 67 0.358909 2 O py
60 -0.254095 2 O pz 56 0.211624 2 O pz
64 0.148238 2 O pz 41 0.085587 1 Ca dxy
32 -0.060619 1 Ca py 68 -0.060372 2 O pz
Vector 66 Occ=0.000000D+00 E= 5.079401D+00
MO Center= 1.5D+00, -1.7D-16, -7.0D-16, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.506843 2 O pz 56 -1.259402 2 O pz
64 -0.875289 2 O pz 68 0.356550 2 O pz
59 0.253480 2 O py 55 -0.211846 2 O py
63 -0.147249 2 O py 42 0.083920 1 Ca dxz
33 -0.060379 1 Ca pz 67 0.059977 2 O py
Vector 67 Occ=0.000000D+00 E= 5.182253D+00
MO Center= 1.5D+00, 1.2D-16, -2.5D-16, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.840248 1 Ca s 58 1.617176 2 O px
54 -1.282786 2 O px 62 -1.162060 2 O px
61 1.017210 2 O s 66 0.616234 2 O px
46 -0.542861 1 Ca dxx 65 -0.526439 2 O s
49 -0.393684 1 Ca dyy 51 -0.393391 1 Ca dzz
Vector 68 Occ=0.000000D+00 E= 6.657465D+00
MO Center= 1.5D+00, 3.8D-17, 1.4D-16, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.982796 2 O dyy 74 -0.851201 2 O dzz
73 -0.628694 2 O dyz 78 -0.459992 2 O dyy
80 0.383768 2 O dzz 79 0.289249 2 O dyz
6 0.189545 1 Ca s 69 -0.113027 2 O dxx
5 -0.097285 1 Ca s 40 -0.088033 1 Ca dxx
Vector 69 Occ=0.000000D+00 E= 6.662395D+00
MO Center= 1.5D+00, 3.4D-18, 2.8D-17, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.843937 2 O dyz 79 -0.848308 2 O dyz
72 0.315891 2 O dyy 74 -0.316278 2 O dzz
78 -0.145288 2 O dyy 80 0.145533 2 O dzz
50 0.054075 1 Ca dyz
Vector 70 Occ=0.000000D+00 E= 6.706867D+00
MO Center= 1.5D+00, -7.7D-17, 1.1D-17, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.931331 2 O dxy 76 -0.939350 2 O dxy
71 -0.324741 2 O dxz 77 0.157940 2 O dxz
47 -0.141601 1 Ca dxy 26 -0.099775 1 Ca py
23 0.098315 1 Ca py 41 -0.087260 1 Ca dxy
67 0.070584 2 O py 35 0.056121 1 Ca dxy
Vector 71 Occ=0.000000D+00 E= 6.763667D+00
MO Center= 1.5D+00, 1.7D-17, 4.5D-18, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.931354 2 O dxz 77 -0.935608 2 O dxz
70 0.324744 2 O dxy 76 -0.157322 2 O dxy
48 -0.140145 1 Ca dxz 27 -0.098478 1 Ca pz
24 0.096464 1 Ca pz 42 -0.086806 1 Ca dxz
68 0.069889 2 O pz 36 0.055668 1 Ca dxz
Vector 72 Occ=0.000000D+00 E= 6.981067D+00
MO Center= 1.5D+00, 5.4D-17, -1.6D-16, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.662994 1 Ca s 69 -1.140804 2 O dxx
5 -0.864417 1 Ca s 40 -0.785040 1 Ca dxx
61 0.684265 2 O s 74 0.676788 2 O dzz
75 0.581208 2 O dxx 80 -0.536610 2 O dzz
25 -0.499994 1 Ca px 72 0.486367 2 O dyy
Vector 73 Occ=0.000000D+00 E= 1.687478D+01
MO Center= -3.6D-01, 3.9D-17, -7.3D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 35.578165 1 Ca s 5 -9.713860 1 Ca s
40 -7.678471 1 Ca dxx 43 -7.552335 1 Ca dyy
45 -7.552298 1 Ca dzz 37 -6.828131 1 Ca dyy
39 -6.828172 1 Ca dzz 34 -6.773470 1 Ca dxx
3 -4.384490 1 Ca s 4 4.097832 1 Ca s
Vector 74 Occ=0.000000D+00 E= 1.729082D+01
MO Center= 1.3D+00, 4.7D-18, -2.2D-17, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.499959 1 Ca s 57 7.734122 2 O s
61 4.763210 2 O s 69 -3.187981 2 O dxx
72 -3.174366 2 O dyy 74 -3.177075 2 O dzz
5 -2.927571 1 Ca s 78 -2.400630 2 O dyy
80 -2.399080 2 O dzz 75 -2.353471 2 O dxx
Vector 75 Occ=0.000000D+00 E= 3.241252D+01
MO Center= -5.1D-01, 5.0D-17, 1.6D-15, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 94.591881 1 Ca s 34 -27.668646 1 Ca dxx
37 -27.738560 1 Ca dyy 39 -27.738593 1 Ca dzz
40 -19.253621 1 Ca dxx 43 -19.080730 1 Ca dyy
45 -19.080684 1 Ca dzz 4 -5.384419 1 Ca s
3 -3.870750 1 Ca s 7 3.391080 1 Ca s
Vector 76 Occ=0.000000D+00 E= 6.519519D+01
MO Center= 1.5D+00, 7.4D-19, 1.2D-17, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 5.271615 2 O s 61 4.458795 2 O s
53 -4.183447 2 O s 52 2.682706 2 O s
6 2.250848 1 Ca s 69 -2.179847 2 O dxx
72 -2.174504 2 O dyy 74 -2.174525 2 O dzz
78 -2.055522 2 O dyy 80 -2.055398 2 O dzz
Vector 77 Occ=0.000000D+00 E= 1.089830D+02
MO Center= -5.1D-01, -4.2D-17, 2.0D-17, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.103534 1 Ca py 13 -0.759735 1 Ca py
20 0.613456 1 Ca py 23 -0.442362 1 Ca py
26 0.193177 1 Ca py 11 -0.185466 1 Ca pz
14 0.127685 1 Ca pz 21 -0.103101 1 Ca pz
24 0.074346 1 Ca pz 29 -0.062657 1 Ca py
Vector 78 Occ=0.000000D+00 E= 1.089832D+02
MO Center= -5.1D-01, -1.9D-18, 1.4D-18, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.103534 1 Ca pz 14 -0.759737 1 Ca pz
21 0.613458 1 Ca pz 24 -0.442361 1 Ca pz
27 0.193173 1 Ca pz 10 0.185466 1 Ca py
13 -0.127685 1 Ca py 20 0.103101 1 Ca py
23 -0.074346 1 Ca py 30 -0.062657 1 Ca pz
Vector 79 Occ=0.000000D+00 E= 1.091042D+02
MO Center= -5.1D-01, -9.5D-20, 1.5D-17, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.119440 1 Ca px 12 -0.773853 1 Ca px
19 0.639935 1 Ca px 6 -0.515068 1 Ca s
22 -0.494433 1 Ca px 25 0.267816 1 Ca px
65 -0.160124 2 O s 40 0.123568 1 Ca dxx
37 0.117308 1 Ca dyy 39 0.117307 1 Ca dzz
Vector 80 Occ=0.000000D+00 E= 3.399651D+02
MO Center= -5.1D-01, -1.2D-18, 1.5D-16, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 22.746100 1 Ca s 34 -7.231187 1 Ca dxx
37 -7.244162 1 Ca dyy 39 -7.244163 1 Ca dzz
40 -4.567848 1 Ca dxx 43 -4.535195 1 Ca dyy
45 -4.535195 1 Ca dzz 4 -2.737770 1 Ca s
5 2.485797 1 Ca s 2 -2.028899 1 Ca s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.467380D+02
MO Center= -5.1D-01, -5.5D-20, 1.5D-17, r^2= 2.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.684973 1 Ca s 1 0.384339 1 Ca s
3 0.033416 1 Ca s 6 0.026701 1 Ca s
Vector 2 Occ=1.000000D+00 E=-1.961577D+01
MO Center= 1.5D+00, 4.8D-17, 2.2D-17, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.554071 2 O s 53 0.464127 2 O s
Vector 3 Occ=1.000000D+00 E=-1.584940D+01
MO Center= -5.1D-01, 7.2D-16, -2.5D-16, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.569974 1 Ca s 3 0.526373 1 Ca s
2 -0.341098 1 Ca s 1 -0.121090 1 Ca s
6 -0.099592 1 Ca s 5 0.090313 1 Ca s
Vector 4 Occ=1.000000D+00 E=-1.296335D+01
MO Center= -5.1D-01, -7.8D-16, 1.4D-16, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.904648 1 Ca py 14 -0.152738 1 Ca pz
10 0.094968 1 Ca py 20 0.076221 1 Ca py
Vector 5 Occ=1.000000D+00 E=-1.296315D+01
MO Center= -5.1D-01, -6.2D-18, 1.3D-16, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.904663 1 Ca pz 13 0.152740 1 Ca py
11 0.094972 1 Ca pz 21 0.076184 1 Ca pz
Vector 6 Occ=1.000000D+00 E=-1.296264D+01
MO Center= -5.1D-01, 1.2D-16, 5.3D-17, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.917519 1 Ca px 9 0.096331 1 Ca px
19 0.077241 1 Ca px
Vector 7 Occ=1.000000D+00 E=-1.953336D+00
MO Center= -5.1D-01, 2.5D-15, -3.0D-15, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.597893 1 Ca s 5 0.594746 1 Ca s
4 -0.468640 1 Ca s 3 -0.267192 1 Ca s
2 0.127490 1 Ca s 1 0.042483 1 Ca s
Vector 8 Occ=1.000000D+00 E=-1.199235D+00
MO Center= -3.9D-01, -4.7D-17, 1.2D-16, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.571628 1 Ca px 12 -0.320158 1 Ca px
19 0.270615 1 Ca px 25 0.268105 1 Ca px
57 0.119099 2 O s 61 0.079070 2 O s
53 -0.041076 2 O s 58 -0.032775 2 O px
9 -0.030766 1 Ca px 52 -0.026654 2 O s
Vector 9 Occ=1.000000D+00 E=-1.188141D+00
MO Center= -5.1D-01, -3.4D-15, 3.6D-16, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.593004 1 Ca py 13 -0.329475 1 Ca py
20 0.277866 1 Ca py 26 0.274510 1 Ca py
24 -0.102626 1 Ca pz 14 0.057020 1 Ca pz
21 -0.048090 1 Ca pz 27 -0.047508 1 Ca pz
10 -0.031657 1 Ca py
Vector 10 Occ=1.000000D+00 E=-1.187606D+00
MO Center= -5.1D-01, -8.7D-17, 3.7D-15, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.593090 1 Ca pz 14 -0.329555 1 Ca pz
21 0.278083 1 Ca pz 27 0.274007 1 Ca pz
23 0.102645 1 Ca py 13 -0.057034 1 Ca py
20 0.048126 1 Ca py 26 0.047421 1 Ca py
11 -0.031665 1 Ca pz
Vector 11 Occ=1.000000D+00 E=-9.372115D-01
MO Center= 1.3D+00, -5.0D-16, 2.7D-16, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.548722 2 O s 61 0.473940 2 O s
53 -0.188580 2 O s 22 -0.180746 1 Ca px
52 -0.122124 2 O s 12 0.097505 1 Ca px
19 -0.086617 1 Ca px 25 -0.077475 1 Ca px
6 -0.069159 1 Ca s 7 0.058150 1 Ca s
Vector 12 Occ=1.000000D+00 E=-3.782594D-01
MO Center= 1.4D+00, -3.4D-16, -2.9D-16, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.454773 2 O px 58 0.408027 2 O px
54 0.283558 2 O px 7 -0.166188 1 Ca s
65 0.152300 2 O s 22 0.116580 1 Ca px
6 0.115765 1 Ca s 5 0.087977 1 Ca s
40 -0.084668 1 Ca dxx 34 -0.077781 1 Ca dxx
Vector 13 Occ=1.000000D+00 E=-3.662431D-01
MO Center= 1.4D+00, 4.4D-17, -5.9D-16, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.427898 2 O pz 60 0.396530 2 O pz
56 0.276978 2 O pz 68 0.098731 2 O pz
48 0.097363 1 Ca dxz 42 0.093135 1 Ca dxz
36 0.076334 1 Ca dxz 63 0.071695 2 O py
59 0.066518 2 O py 24 -0.055749 1 Ca pz
Vector 14 Occ=0.000000D+00 E=-9.463982D-02
MO Center= 1.3D+00, 8.6D-15, -1.6D-15, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.337327 2 O py 59 0.307349 2 O py
67 0.280251 2 O py 47 0.226636 1 Ca dxy
55 0.210499 2 O py 41 0.167164 1 Ca dxy
35 0.155076 1 Ca dxy 23 -0.069235 1 Ca py
29 0.058895 1 Ca py 64 -0.056504 2 O pz
Vector 15 Occ=0.000000D+00 E=-3.129193D-02
MO Center= -6.8D-01, 6.5D-14, -7.0D-14, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.595813 1 Ca s 6 -0.304922 1 Ca s
15 0.278598 1 Ca s 7 0.143210 1 Ca s
5 -0.118160 1 Ca s 49 0.108536 1 Ca dyy
61 -0.107922 2 O s 28 -0.101575 1 Ca px
4 0.098317 1 Ca s 51 0.073693 1 Ca dzz
Vector 16 Occ=0.000000D+00 E= 4.585340D-03
MO Center= 1.4D+00, 3.6D-13, 2.1D-12, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.858251 1 Ca px 15 0.449286 1 Ca s
8 -0.304142 1 Ca s 28 0.114818 1 Ca px
31 0.080578 1 Ca px 61 -0.064817 2 O s
6 0.061002 1 Ca s 62 -0.042901 2 O px
22 -0.042506 1 Ca px 65 -0.037127 2 O s
Vector 17 Occ=0.000000D+00 E= 6.526822D-03
MO Center= -5.5D-01, -2.4D-13, -1.4D-12, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.858989 1 Ca pz 17 0.142375 1 Ca py
30 0.132632 1 Ca pz 33 0.095240 1 Ca pz
48 -0.091169 1 Ca dxz 36 -0.047406 1 Ca dxz
24 -0.045763 1 Ca pz 42 -0.045837 1 Ca dxz
64 -0.028433 2 O pz
Vector 18 Occ=0.000000D+00 E= 9.336555D-03
MO Center= -5.4D-01, -1.9D-13, 3.2D-14, r^2= 4.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.014988 1 Ca py 18 -0.168218 1 Ca pz
29 0.139167 1 Ca py 47 -0.113571 1 Ca dxy
32 -0.101665 1 Ca py 41 -0.064887 1 Ca dxy
35 -0.064380 1 Ca dxy 63 -0.048935 2 O py
59 -0.037703 2 O py 23 -0.033057 1 Ca py
Vector 19 Occ=0.000000D+00 E= 1.581198D-02
MO Center= -2.9D+00, 7.3D-14, -5.6D-13, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -1.449192 1 Ca s 8 1.404695 1 Ca s
7 -0.512596 1 Ca s 16 0.467227 1 Ca px
6 -0.322073 1 Ca s 31 -0.203472 1 Ca px
49 0.196283 1 Ca dyy 51 0.162009 1 Ca dzz
65 -0.153897 2 O s 43 0.136416 1 Ca dyy
Vector 20 Occ=0.000000D+00 E= 3.213286D-02
MO Center= -6.6D-01, 1.5D-14, 8.3D-14, r^2= 4.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.423429 1 Ca pz 18 -1.280987 1 Ca pz
32 0.235639 1 Ca py 17 -0.212043 1 Ca py
48 -0.190570 1 Ca dxz 36 -0.105179 1 Ca dxz
42 -0.103038 1 Ca dxz 30 0.099906 1 Ca pz
24 -0.090810 1 Ca pz 68 -0.048375 2 O pz
Vector 21 Occ=0.000000D+00 E= 3.354606D-02
MO Center= -2.3D-01, 1.1D-14, -1.2D-13, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.657438 1 Ca px 16 -1.289135 1 Ca px
7 -0.537366 1 Ca s 8 0.480407 1 Ca s
66 -0.283056 2 O px 15 -0.218470 1 Ca s
46 -0.160139 1 Ca dxx 28 -0.149604 1 Ca px
49 0.125869 1 Ca dyy 65 0.117391 2 O s
Vector 22 Occ=0.000000D+00 E= 3.571697D-02
MO Center= -7.1D-01, -6.3D-14, 6.8D-15, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.367035 1 Ca py 17 -1.148357 1 Ca py
47 -0.263455 1 Ca dxy 33 -0.226166 1 Ca pz
18 0.190006 1 Ca pz 35 -0.151431 1 Ca dxy
41 -0.151873 1 Ca dxy 29 0.139694 1 Ca py
23 -0.095418 1 Ca py 67 -0.053296 2 O py
Vector 23 Occ=0.000000D+00 E= 6.031978D-02
MO Center= -5.0D-01, -2.3D-15, 7.5D-15, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.031227 1 Ca dyz 38 0.572072 1 Ca dyz
44 0.554025 1 Ca dyz 51 0.151557 1 Ca dzz
49 -0.138647 1 Ca dyy 8 0.125489 1 Ca s
31 0.114229 1 Ca px 45 0.089964 1 Ca dzz
7 -0.086705 1 Ca s 39 0.082986 1 Ca dzz
Vector 24 Occ=0.000000D+00 E= 6.103006D-02
MO Center= -4.9D-01, 5.1D-16, -2.6D-15, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -0.521670 1 Ca dzz 49 0.503363 1 Ca dyy
45 -0.294264 1 Ca dzz 50 0.294002 1 Ca dyz
39 -0.289059 1 Ca dzz 37 0.282160 1 Ca dyy
43 0.259712 1 Ca dyy 8 -0.179342 1 Ca s
38 0.163965 1 Ca dyz 31 -0.161297 1 Ca px
Vector 25 Occ=0.000000D+00 E= 8.724624D-02
MO Center= 4.0D-02, 1.8D-15, 8.4D-15, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.404416 1 Ca s 8 -1.452364 1 Ca s
28 1.169960 1 Ca px 31 -1.065733 1 Ca px
65 -0.750365 2 O s 46 -0.609935 1 Ca dxx
16 0.539959 1 Ca px 15 0.516545 1 Ca s
40 -0.484372 1 Ca dxx 5 -0.356366 1 Ca s
Vector 26 Occ=0.000000D+00 E= 8.834902D-02
MO Center= -6.1D-01, -4.0D-15, -2.0D-14, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.992392 1 Ca dxz 33 0.811931 1 Ca pz
36 0.563913 1 Ca dxz 42 0.544553 1 Ca dxz
30 -0.441607 1 Ca pz 18 -0.414669 1 Ca pz
64 -0.193394 2 O pz 47 0.165893 1 Ca dxy
32 0.135771 1 Ca py 60 -0.104625 2 O pz
Vector 27 Occ=0.000000D+00 E= 9.963931D-02
MO Center= -6.0D-01, 1.2D-14, -2.3D-15, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.119145 1 Ca py 47 0.918782 1 Ca dxy
29 -0.618185 1 Ca py 17 -0.546431 1 Ca py
35 0.504113 1 Ca dxy 41 0.480076 1 Ca dxy
63 -0.203948 2 O py 33 -0.187254 1 Ca pz
48 -0.153633 1 Ca dxz 67 -0.146859 2 O py
Vector 28 Occ=0.000000D+00 E= 1.214138D-01
MO Center= -1.8D+00, -1.1D-13, 4.3D-14, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.701826 1 Ca s 8 -3.199576 1 Ca s
28 -1.563052 1 Ca px 65 1.114286 2 O s
31 1.041057 1 Ca px 15 0.876140 1 Ca s
46 -0.816647 1 Ca dxx 5 -0.722683 1 Ca s
6 0.526632 1 Ca s 49 -0.519887 1 Ca dyy
Vector 29 Occ=0.000000D+00 E= 1.311282D-01
MO Center= -2.1D-01, 1.5D-15, 2.0D-14, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.579339 1 Ca pz 33 -1.420561 1 Ca pz
18 0.643170 1 Ca pz 48 0.455670 1 Ca dxz
68 -0.287969 2 O pz 29 0.251577 1 Ca py
36 0.240000 1 Ca dxz 32 -0.227550 1 Ca py
42 0.224933 1 Ca dxz 24 -0.150650 1 Ca pz
Vector 30 Occ=0.000000D+00 E= 1.331473D-01
MO Center= 2.6D-02, 6.1D-14, -1.1D-14, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.539730 1 Ca py 32 -1.248241 1 Ca py
47 0.651913 1 Ca dxy 17 0.559939 1 Ca py
67 -0.452411 2 O py 35 0.306005 1 Ca dxy
41 0.271668 1 Ca dxy 30 -0.244757 1 Ca pz
33 0.197024 1 Ca pz 63 -0.150427 2 O py
Vector 31 Occ=0.000000D+00 E= 1.821581D-01
MO Center= 1.5D+00, 1.3D-14, -1.7D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.703064 1 Ca s 8 -1.784682 1 Ca s
28 1.489268 1 Ca px 61 -1.479089 2 O s
31 -1.407950 1 Ca px 66 1.407233 2 O px
16 0.491571 1 Ca px 46 0.324606 1 Ca dxx
65 0.321739 2 O s 15 0.281278 1 Ca s
Vector 32 Occ=0.000000D+00 E= 2.101242D-01
MO Center= 1.5D+00, -1.9D-14, 4.1D-15, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.574274 2 O py 63 -0.677805 2 O py
32 -0.428266 1 Ca py 29 -0.381093 1 Ca py
68 -0.331154 2 O pz 47 -0.312814 1 Ca dxy
59 -0.172397 2 O py 17 0.168313 1 Ca py
55 -0.161030 2 O py 64 0.136386 2 O pz
Vector 33 Occ=0.000000D+00 E= 2.118562D-01
MO Center= 1.5D+00, 2.5D-15, 1.2D-14, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.634401 2 O pz 64 -0.551286 2 O pz
30 -0.461752 1 Ca pz 48 -0.439121 1 Ca dxz
33 -0.397748 1 Ca pz 67 0.338928 2 O py
18 0.155328 1 Ca pz 36 -0.132613 1 Ca dxz
63 -0.120198 2 O py 56 -0.116706 2 O pz
Vector 34 Occ=0.000000D+00 E= 2.370923D-01
MO Center= 4.5D-01, 2.0D-16, -1.7D-15, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.494317 1 Ca s 65 -2.473685 2 O s
28 2.145503 1 Ca px 51 -0.805541 1 Ca dzz
49 -0.794789 1 Ca dyy 8 -0.638353 1 Ca s
62 0.637825 2 O px 6 0.600143 1 Ca s
5 -0.543394 1 Ca s 43 -0.530461 1 Ca dyy
Vector 35 Occ=0.000000D+00 E= 2.881331D-01
MO Center= 2.8D-01, -1.1D-15, -9.7D-15, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 7.305398 2 O s 7 -4.683111 1 Ca s
28 -3.912278 1 Ca px 66 -3.610222 2 O px
61 -2.552993 2 O s 31 0.784160 1 Ca px
46 -0.757496 1 Ca dxx 57 0.358826 2 O s
62 0.314043 2 O px 80 0.271776 2 O dzz
Vector 36 Occ=0.000000D+00 E= 4.614944D-01
MO Center= -5.0D-01, -1.1D-15, 3.9D-16, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.510959 1 Ca dyz 44 -0.954220 1 Ca dyz
38 -0.697968 1 Ca dyz 7 0.178985 1 Ca s
49 -0.177968 1 Ca dyy 45 -0.098020 1 Ca dzz
46 -0.060432 1 Ca dxx 39 -0.057855 1 Ca dzz
65 0.054272 2 O s 8 -0.053995 1 Ca s
Vector 37 Occ=0.000000D+00 E= 4.627199D-01
MO Center= -5.0D-01, 2.4D-16, -5.0D-15, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.876969 1 Ca dyy 51 -0.634945 1 Ca dzz
45 0.524910 1 Ca dzz 43 -0.426758 1 Ca dyy
39 0.357822 1 Ca dzz 7 -0.342906 1 Ca s
37 -0.339319 1 Ca dyy 50 0.230671 1 Ca dyz
44 -0.145119 1 Ca dyz 46 0.115689 1 Ca dxx
Vector 38 Occ=0.000000D+00 E= 5.133041D-01
MO Center= -4.9D-01, 7.9D-16, -5.1D-16, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.002918 1 Ca dxy 41 -0.936163 1 Ca dxy
35 -0.669130 1 Ca dxy 67 -0.579169 2 O py
48 -0.339599 1 Ca dxz 29 0.335596 1 Ca py
42 0.158739 1 Ca dxz 63 -0.148450 2 O py
36 0.113472 1 Ca dxz 68 0.098106 2 O pz
Vector 39 Occ=0.000000D+00 E= 5.218726D-01
MO Center= -4.8D-01, -6.5D-17, 1.8D-16, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.010780 1 Ca dxz 42 -0.922561 1 Ca dxz
36 -0.667651 1 Ca dxz 68 -0.574131 2 O pz
30 0.351531 1 Ca pz 47 0.340986 1 Ca dxy
41 -0.156437 1 Ca dxy 64 -0.151127 2 O pz
35 -0.113201 1 Ca dxy 67 -0.097445 2 O py
Vector 40 Occ=0.000000D+00 E= 5.565625D-01
MO Center= -1.2D+00, -8.3D-16, -3.3D-15, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 4.394660 2 O s 28 -3.480564 1 Ca px
46 -3.260076 1 Ca dxx 66 -1.720345 2 O px
6 1.198224 1 Ca s 8 -0.996975 1 Ca s
61 0.993967 2 O s 43 -0.901037 1 Ca dyy
45 -0.897105 1 Ca dzz 5 -0.830572 1 Ca s
Vector 41 Occ=0.000000D+00 E= 6.899797D-01
MO Center= -2.9D-01, -1.5D-14, -8.8D-14, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 27.569602 1 Ca s 49 -7.785489 1 Ca dyy
51 -7.807977 1 Ca dzz 46 -7.050422 1 Ca dxx
8 -6.296126 1 Ca s 6 5.175288 1 Ca s
5 -4.679619 1 Ca s 40 -3.885666 1 Ca dxx
43 -3.861657 1 Ca dyy 45 -3.853206 1 Ca dzz
Vector 42 Occ=0.000000D+00 E= 7.678952D-01
MO Center= -4.9D-01, 7.1D-15, 6.5D-14, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.846402 1 Ca pz 24 -1.222598 1 Ca pz
30 -1.087191 1 Ca pz 33 0.619874 1 Ca pz
18 -0.257179 1 Ca pz 26 0.242838 1 Ca py
14 0.209572 1 Ca pz 23 -0.160783 1 Ca py
29 -0.142962 1 Ca py 48 -0.136410 1 Ca dxz
Vector 43 Occ=0.000000D+00 E= 7.681508D-01
MO Center= -4.9D-01, 6.9D-15, -3.5D-16, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.848719 1 Ca py 23 -1.224387 1 Ca py
29 -1.089158 1 Ca py 32 0.614932 1 Ca py
17 -0.254986 1 Ca py 27 -0.243313 1 Ca pz
13 0.210065 1 Ca py 24 0.161156 1 Ca pz
30 0.143370 1 Ca pz 47 -0.117786 1 Ca dxy
Vector 44 Occ=0.000000D+00 E= 9.324104D-01
MO Center= 6.6D-02, -5.0D-16, 1.6D-15, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 4.264347 2 O s 61 -2.092458 2 O s
25 -1.898645 1 Ca px 28 -1.624815 1 Ca px
46 -1.559515 1 Ca dxx 66 -1.517374 2 O px
7 -1.462906 1 Ca s 6 1.430883 1 Ca s
22 1.167112 1 Ca px 57 0.821408 2 O s
Vector 45 Occ=0.000000D+00 E= 9.671134D-01
MO Center= 2.8D-01, 1.4D-15, 8.2D-15, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 5.264853 2 O s 6 -4.461886 1 Ca s
57 -1.854320 2 O s 5 1.422099 1 Ca s
43 1.417623 1 Ca dyy 45 1.419600 1 Ca dzz
65 -1.316242 2 O s 40 1.273505 1 Ca dxx
8 1.061568 1 Ca s 25 -1.046928 1 Ca px
Vector 46 Occ=0.000000D+00 E= 1.000520D+00
MO Center= 5.8D-01, -5.2D-16, 9.2D-15, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.605711 1 Ca s 61 3.688599 2 O s
65 -2.769452 2 O s 5 -1.745434 1 Ca s
40 -1.693883 1 Ca dxx 43 -1.697992 1 Ca dyy
45 -1.697252 1 Ca dzz 57 -1.319723 2 O s
7 1.059636 1 Ca s 28 0.877693 1 Ca px
Vector 47 Occ=0.000000D+00 E= 1.100532D+00
MO Center= 1.4D+00, -3.4D-16, -1.8D-15, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.664138 2 O pz 60 -0.864922 2 O pz
68 -0.856324 2 O pz 63 0.265156 2 O py
56 -0.259240 2 O pz 27 -0.239077 1 Ca pz
30 0.164574 1 Ca pz 36 -0.148368 1 Ca dxz
24 0.146657 1 Ca pz 59 -0.137314 2 O py
Vector 48 Occ=0.000000D+00 E= 1.107889D+00
MO Center= 1.4D+00, 1.7D-15, 1.7D-16, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.642425 2 O py 59 -0.906389 2 O py
67 -0.843742 2 O py 64 -0.261309 2 O pz
55 -0.258723 2 O py 26 -0.223973 1 Ca py
29 0.158918 1 Ca py 35 -0.144883 1 Ca dxy
60 0.144708 2 O pz 23 0.137117 1 Ca py
Vector 49 Occ=0.000000D+00 E= 1.260927D+00
MO Center= 1.3D+00, 8.6D-16, 1.8D-15, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 8.737716 1 Ca s 6 3.915815 1 Ca s
61 3.254811 2 O s 65 -2.533215 2 O s
5 -2.219386 1 Ca s 46 -2.106084 1 Ca dxx
40 -2.069267 1 Ca dxx 62 -2.001866 2 O px
49 -1.930046 1 Ca dyy 51 -1.938612 1 Ca dzz
Vector 50 Occ=0.000000D+00 E= 1.552316D+00
MO Center= 1.5D+00, 4.1D-17, -5.3D-16, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.642860 2 O dyz 78 0.287480 2 O dyy
80 -0.288382 2 O dzz 50 -0.158970 1 Ca dyz
38 0.034299 1 Ca dyz 49 -0.028127 1 Ca dyy
51 0.027698 1 Ca dzz
Vector 51 Occ=0.000000D+00 E= 1.564738D+00
MO Center= 1.5D+00, 2.3D-16, 6.1D-16, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -0.859354 2 O dzz 78 0.785181 2 O dyy
79 -0.576450 2 O dyz 6 0.164553 1 Ca s
61 0.123385 2 O s 49 -0.101943 1 Ca dyy
7 0.101082 1 Ca s 5 -0.074343 1 Ca s
45 -0.068675 1 Ca dzz 40 -0.060806 1 Ca dxx
Vector 52 Occ=0.000000D+00 E= 1.592838D+00
MO Center= 1.3D+00, -8.5D-16, 4.8D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.558165 2 O dxy 77 -0.797736 2 O dxz
47 0.567562 1 Ca dxy 35 0.352901 1 Ca dxy
41 -0.343028 1 Ca dxy 48 -0.294640 1 Ca dxz
67 -0.261523 2 O py 26 0.238550 1 Ca py
36 -0.180489 1 Ca dxz 42 0.175737 1 Ca dxz
Vector 53 Occ=0.000000D+00 E= 1.592951D+00
MO Center= 1.3D+00, -1.5D-17, 2.8D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.558332 2 O dxz 76 0.797698 2 O dxy
48 0.580063 1 Ca dxz 36 0.352434 1 Ca dxz
42 -0.343499 1 Ca dxz 47 0.292866 1 Ca dxy
68 -0.265815 2 O pz 27 0.241443 1 Ca pz
35 0.180595 1 Ca dxy 41 -0.175719 1 Ca dxy
Vector 54 Occ=0.000000D+00 E= 1.819235D+00
MO Center= 5.4D-01, -2.0D-17, -1.6D-16, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.665812 1 Ca s 65 2.175733 2 O s
7 -1.275423 1 Ca s 25 -1.144928 1 Ca px
28 -1.140852 1 Ca px 43 -1.115117 1 Ca dyy
45 -1.108666 1 Ca dzz 5 -1.042293 1 Ca s
46 -0.914801 1 Ca dxx 34 -0.876205 1 Ca dxx
Vector 55 Occ=0.000000D+00 E= 2.108328D+00
MO Center= -5.1D-01, -1.6D-16, -7.2D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -2.285382 1 Ca dyz 38 2.086771 1 Ca dyz
50 0.719266 1 Ca dyz 79 -0.039292 2 O dyz
43 -0.037863 1 Ca dyy 45 0.035949 1 Ca dzz
37 0.033772 1 Ca dyy 39 -0.033611 1 Ca dzz
Vector 56 Occ=0.000000D+00 E= 2.108863D+00
MO Center= -5.1D-01, 1.1D-16, -2.2D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.145803 1 Ca dzz 43 -1.139857 1 Ca dyy
37 1.043010 1 Ca dyy 39 -1.043512 1 Ca dzz
51 -0.369710 1 Ca dzz 49 0.350304 1 Ca dyy
44 0.073774 1 Ca dyz 38 -0.067361 1 Ca dyz
7 0.038762 1 Ca s
Vector 57 Occ=0.000000D+00 E= 2.178425D+00
MO Center= -4.0D-01, 1.2D-16, -3.1D-17, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.289316 1 Ca dxy 35 -2.022625 1 Ca dxy
47 -0.797554 1 Ca dxy 42 -0.391092 1 Ca dxz
76 0.369359 2 O dxy 36 0.345528 1 Ca dxz
67 0.242177 2 O py 48 0.136261 1 Ca dxz
63 -0.134225 2 O py 29 -0.112423 1 Ca py
Vector 58 Occ=0.000000D+00 E= 2.182035D+00
MO Center= -4.0D-01, -5.6D-17, -4.4D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.291270 1 Ca dxz 36 -2.021186 1 Ca dxz
48 -0.801971 1 Ca dxz 41 0.391410 1 Ca dxy
77 0.368586 2 O dxz 35 -0.345277 1 Ca dxy
68 0.242136 2 O pz 47 -0.136986 1 Ca dxy
64 -0.134109 2 O pz 30 -0.116152 1 Ca pz
Vector 59 Occ=0.000000D+00 E= 2.581429D+00
MO Center= 4.8D-02, 1.3D-16, 7.6D-17, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.699638 1 Ca s 61 2.428463 2 O s
40 -2.169696 1 Ca dxx 65 -1.660083 2 O s
62 -1.067119 2 O px 34 1.012341 1 Ca dxx
25 -0.995011 1 Ca px 28 0.891136 1 Ca px
6 0.848107 1 Ca s 78 -0.829609 2 O dyy
Vector 60 Occ=0.000000D+00 E= 2.990892D+00
MO Center= 1.5D+00, 6.9D-17, 8.0D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 6.922611 2 O s 65 -2.301584 2 O s
78 -2.299187 2 O dyy 80 -2.295303 2 O dzz
75 -2.249240 2 O dxx 7 0.902704 1 Ca s
57 -0.727549 2 O s 66 0.459778 2 O px
53 -0.386545 2 O s 28 0.352327 1 Ca px
Vector 61 Occ=0.000000D+00 E= 4.095181D+00
MO Center= -6.2D-01, -3.4D-14, 3.2D-13, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 25.015294 1 Ca s 5 -13.547573 1 Ca s
40 -6.235466 1 Ca dxx 43 -5.903361 1 Ca dyy
45 -5.903671 1 Ca dzz 7 2.971092 1 Ca s
37 -1.684777 1 Ca dyy 39 -1.684607 1 Ca dzz
4 1.580637 1 Ca s 34 -1.518021 1 Ca dxx
Vector 62 Occ=0.000000D+00 E= 4.187877D+00
MO Center= -5.1D-01, 8.4D-14, -1.4D-14, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.458101 1 Ca py 20 -2.115433 1 Ca py
26 -1.234597 1 Ca py 13 0.626048 1 Ca py
24 -0.414601 1 Ca pz 29 0.396297 1 Ca py
21 0.356804 1 Ca pz 32 -0.213055 1 Ca py
27 0.208235 1 Ca pz 14 -0.105594 1 Ca pz
Vector 63 Occ=0.000000D+00 E= 4.188975D+00
MO Center= -5.1D-01, -5.1D-14, -3.0D-13, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.458172 1 Ca pz 21 -2.115359 1 Ca pz
27 -1.234464 1 Ca pz 14 0.625968 1 Ca pz
23 0.414614 1 Ca py 30 0.395349 1 Ca pz
20 -0.356792 1 Ca py 33 -0.212866 1 Ca pz
26 -0.208215 1 Ca py 13 0.105580 1 Ca py
Vector 64 Occ=0.000000D+00 E= 4.333340D+00
MO Center= -3.8D-01, 5.5D-16, -8.7D-15, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.250910 1 Ca s 5 -2.921199 1 Ca s
22 2.703606 1 Ca px 19 -2.163859 1 Ca px
25 -1.718392 1 Ca px 40 -1.457176 1 Ca dxx
43 -1.284779 1 Ca dyy 45 -1.284826 1 Ca dzz
65 0.837607 2 O s 12 0.623813 1 Ca px
Vector 65 Occ=0.000000D+00 E= 5.098734D+00
MO Center= 1.5D+00, -8.8D-17, -4.0D-16, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.501875 2 O pz 56 -1.261192 2 O pz
64 -0.867827 2 O pz 68 0.353603 2 O pz
59 0.252583 2 O py 55 -0.212095 2 O py
63 -0.145955 2 O py 42 0.082422 1 Ca dxz
33 -0.060017 1 Ca pz 67 0.059467 2 O py
Vector 66 Occ=0.000000D+00 E= 5.106573D+00
MO Center= 1.5D+00, 3.0D-16, -6.3D-18, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.487109 2 O py 55 -1.266937 2 O py
63 -0.851638 2 O py 67 0.347650 2 O py
60 -0.250083 2 O pz 56 0.213068 2 O pz
64 0.143212 2 O pz 41 0.079549 1 Ca dxy
32 -0.059367 1 Ca py 68 -0.058464 2 O pz
Vector 67 Occ=0.000000D+00 E= 5.193940D+00
MO Center= 1.5D+00, -7.9D-17, -1.2D-16, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.816348 1 Ca s 58 1.611989 2 O px
54 -1.284760 2 O px 62 -1.151923 2 O px
61 0.984203 2 O s 66 0.608020 2 O px
46 -0.537980 1 Ca dxx 65 -0.509746 2 O s
6 -0.389947 1 Ca s 49 -0.388903 1 Ca dyy
Vector 68 Occ=0.000000D+00 E= 6.807548D+00
MO Center= 1.5D+00, 4.5D-16, -6.3D-17, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.798077 2 O dyz 79 -0.820791 2 O dyz
74 -0.380870 2 O dzz 72 0.371719 2 O dyy
80 0.174248 2 O dzz 78 -0.168933 2 O dyy
50 0.052152 1 Ca dyz
Vector 69 Occ=0.000000D+00 E= 6.810718D+00
MO Center= 1.5D+00, -5.0D-16, 1.9D-16, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.931200 2 O dxz 77 -0.930865 2 O dxz
70 0.325741 2 O dxy 76 -0.157017 2 O dxy
48 -0.139804 1 Ca dxz 27 -0.097749 1 Ca pz
24 0.095503 1 Ca pz 42 -0.086160 1 Ca dxz
68 0.069380 2 O pz 36 0.055229 1 Ca dxz
Vector 70 Occ=0.000000D+00 E= 6.811357D+00
MO Center= 1.5D+00, 2.0D-16, 1.5D-17, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.963889 2 O dzz 72 -0.821973 2 O dyy
73 0.749228 2 O dyz 80 -0.446444 2 O dzz
78 0.363753 2 O dyy 79 -0.340269 2 O dyz
6 0.194026 1 Ca s 69 -0.125094 2 O dxx
5 -0.097878 1 Ca s 40 -0.090501 1 Ca dxx
Vector 71 Occ=0.000000D+00 E= 6.851084D+00
MO Center= 1.5D+00, -1.7D-16, 3.8D-17, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.931199 2 O dxy 76 -0.931353 2 O dxy
71 -0.325741 2 O dxz 77 0.157088 2 O dxz
47 -0.139883 1 Ca dxy 26 -0.097591 1 Ca py
23 0.095070 1 Ca py 41 -0.086215 1 Ca dxy
67 0.069290 2 O py 35 0.055176 1 Ca dxy
Vector 72 Occ=0.000000D+00 E= 7.063106D+00
MO Center= 1.5D+00, -9.3D-18, -8.8D-17, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.632793 1 Ca s 69 -1.145777 2 O dxx
5 -0.848057 1 Ca s 40 -0.773769 1 Ca dxx
61 0.722973 2 O s 72 0.679433 2 O dyy
75 0.559008 2 O dxx 78 -0.552869 2 O dyy
25 -0.495859 1 Ca px 74 0.470428 2 O dzz
Vector 73 Occ=0.000000D+00 E= 1.687931D+01
MO Center= -4.0D-01, 1.4D-16, -7.3D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 35.945523 1 Ca s 5 -9.826340 1 Ca s
40 -7.759306 1 Ca dxx 43 -7.632163 1 Ca dyy
45 -7.632148 1 Ca dzz 37 -6.894576 1 Ca dyy
39 -6.894602 1 Ca dzz 34 -6.839911 1 Ca dxx
3 -4.430859 1 Ca s 4 4.144431 1 Ca s
Vector 74 Occ=0.000000D+00 E= 1.736132D+01
MO Center= 1.4D+00, 6.0D-18, -1.0D-18, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.018529 1 Ca s 57 7.808467 2 O s
61 4.799925 2 O s 69 -3.216418 2 O dxx
72 -3.209270 2 O dyy 74 -3.206371 2 O dzz
5 -2.522733 1 Ca s 78 -2.417704 2 O dyy
80 -2.418491 2 O dzz 75 -2.377968 2 O dxx
Vector 75 Occ=0.000000D+00 E= 3.241198D+01
MO Center= -5.1D-01, 2.5D-16, 1.7D-15, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 94.588449 1 Ca s 34 -27.668257 1 Ca dxx
37 -27.738099 1 Ca dyy 39 -27.738111 1 Ca dzz
40 -19.252799 1 Ca dxx 43 -19.080056 1 Ca dyy
45 -19.080056 1 Ca dzz 4 -5.384709 1 Ca s
3 -3.870499 1 Ca s 7 3.392372 1 Ca s
Vector 76 Occ=0.000000D+00 E= 6.523446D+01
MO Center= 1.5D+00, -6.9D-19, 1.3D-17, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 5.280242 2 O s 61 4.468262 2 O s
53 -4.185923 2 O s 52 2.682600 2 O s
6 2.251460 1 Ca s 69 -2.183798 2 O dxx
72 -2.178040 2 O dyy 74 -2.178418 2 O dzz
78 -2.059500 2 O dyy 80 -2.059178 2 O dzz
Vector 77 Occ=0.000000D+00 E= 1.089831D+02
MO Center= -5.1D-01, -3.4D-18, -1.3D-17, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.103572 1 Ca pz 14 -0.759763 1 Ca pz
21 0.613479 1 Ca pz 24 -0.442377 1 Ca pz
27 0.193181 1 Ca pz 10 0.185241 1 Ca py
13 -0.127531 1 Ca py 20 0.102976 1 Ca py
23 -0.074256 1 Ca py 30 -0.062660 1 Ca pz
Vector 78 Occ=0.000000D+00 E= 1.089833D+02
MO Center= -5.1D-01, -3.1D-17, 1.9D-17, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.103572 1 Ca py 13 -0.759759 1 Ca py
20 0.613473 1 Ca py 23 -0.442372 1 Ca py
26 0.193180 1 Ca py 11 -0.185241 1 Ca pz
14 0.127530 1 Ca pz 21 -0.102975 1 Ca pz
24 0.074255 1 Ca pz 29 -0.062664 1 Ca py
Vector 79 Occ=0.000000D+00 E= 1.091042D+02
MO Center= -5.1D-01, -7.9D-20, 1.5D-17, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.119440 1 Ca px 12 -0.773852 1 Ca px
19 0.639933 1 Ca px 6 -0.514842 1 Ca s
22 -0.494428 1 Ca px 25 0.267804 1 Ca px
65 -0.160083 2 O s 40 0.123521 1 Ca dxx
37 0.117240 1 Ca dyy 39 0.117241 1 Ca dzz
Vector 80 Occ=0.000000D+00 E= 3.399651D+02
MO Center= -5.1D-01, 8.0D-19, 1.5D-16, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 22.746025 1 Ca s 34 -7.231177 1 Ca dxx
37 -7.244150 1 Ca dyy 39 -7.244150 1 Ca dzz
40 -4.567831 1 Ca dxx 43 -4.535181 1 Ca dyy
45 -4.535181 1 Ca dzz 4 -2.737773 1 Ca s
5 2.485818 1 Ca s 2 -2.028899 1 Ca s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.995 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 14 12 13 15 16 18 17 19 22
overlap 0.994 0.934 0.999 0.999 0.999 1.000 0.985 1.000 0.998 0.984
alpha 21 22 23 24 25 26 27 28 29 30
beta 20 21 23 24 27 26 25 28 29 30
overlap 1.000 0.994 0.954 0.948 0.947 0.999 0.995 0.999 0.999 0.965
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 33 32 34 35 36 37 39 38 40
overlap 0.991 0.998 0.960 0.994 0.994 0.986 0.985 1.000 0.999 1.000
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 43 42 44 45 46 48 47 49 51
overlap 0.999 0.998 0.999 0.999 0.999 0.999 0.996 1.000 0.999 0.996
alpha 51 52 53 54 55 56 57 58 59 60
beta 50 52 53 54 55 56 57 58 59 60
overlap 1.000 0.954 0.954 0.998 0.999 0.999 1.000 1.000 1.000 1.000
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 66 65 67 70 68 71
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.974 0.998 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 69 72 73 74 75 76 78 77 79 80
overlap 1.000 0.976 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7535 (Exact = 0.7500)
center of mass
--------------
x = 0.11755399 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 162.161734656439 0.000000000000
0.000000000000 0.000000000000 162.161734656439
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -14.000000 -13.000000 28.000000
1 1 0 0 -3.938107 -4.989781 -2.226541 3.278215
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 2 0 0 -15.527198 -52.466156 -44.565836 81.504794
2 1 1 0 0.000000 0.000000 0.000000 0.000000
2 1 0 1 0.000000 -0.000000 0.000000 0.000000
2 0 2 0 -9.872932 -5.585616 -4.287316 0.000000
2 0 1 1 -0.199600 -0.012791 -0.186809 0.000000
2 0 0 2 -11.032639 -5.660930 -5.371709 0.000000
Task times cpu: 8.6s wall: 10.1s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-m06-2x-105684.movecs
Output is written to : homo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 14 is plotted
max element 0.565336174385050
Task times cpu: 0.6s wall: 0.8s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-m06-2x-105684.movecs
Output is written to : lumo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 15 is plotted
max element 0.143538109540126
Task times cpu: 0.5s wall: 0.8s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-m06-2x-105684.movecs
Output is written to : homo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 13 is plotted
max element 0.547552616909734
Task times cpu: 0.6s wall: 0.9s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-m06-2x-105684.movecs
Output is written to : lumo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 14 is plotted
max element 0.431070374950619
Task times cpu: 0.5s wall: 0.8s
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: 4195 4195 5.42e+04 2.22e+04 2542 0 0 3495
number of processes/call -3.07e+13 6.26e+12 1.12e+14 0.00e+00 0.00e+00
bytes total: 4.38e+08 7.36e+07 1.09e+08 0.00e+00 0.00e+00 2.80e+04
bytes remote: 2.54e+08 2.28e+07 7.66e+07 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 1310904 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 24 57
current total bytes 0 0
maximum total bytes 80104 33002440
maximum total K-bytes 81 33003
maximum total M-bytes 1 34
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Aprà, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauët, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Früchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jónsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
Total times cpu: 120.3s wall: 148.8s
# MYMACHINENAME: Eric Bylaska - constance.pnl.gov :MYMACHINENAME
##################### 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.