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