argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2020-10-24-9-33-107950.nw ============================== echo of input deck ============================== permanent_dir /home/bylaska/Projects/Work/RUNARROWS0 scratch_dir /home/bylaska/Projects/Work/RUNARROWS0 ######################### START NWCHEM INPUT DECK - NWJOB 107950 ######################## # # NWChemJobId: 5f923de9044ce4676d7a7543 # # NWChem Input Generation (tnt_submit5) - The current time is Thu Oct 22 19:20:19 2020 # - adding tag homolumoresubmitjob:54670:homolumoresubmitjob osmiles:O=[Ca]:osmiles to input deck. # # - pubchem_synonyms = ['CALCIUM OXIDE', 'Lime', 'Quicklime', '1305-78-8', 'Burnt lime', 'Calcium monoxide', 'Calcia', 'Calxyl', 'Gebrannter kalk', 'Unslaked lime', 'Calcium oxide (CaO)', 'Airlock', 'CALX', 'Chaux vive', 'Quick lime', 'Calx usta', 'Rheno # # - queue_number = 107950 # - mformula = Ca1O1 # - name = /srv/arrows/Projects/Work/homolumo-54670.xyz theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{1} basisHZ{default} mult{2} property{mo_coefficients} # - smiles = O=[Ca] # - csmiles = O=[Ca] # - InChI = InChI=1S/Ca.O # - InChIKey = ODINCKMPIJJUCX-UHFFFAOYSA-N # - pubchem_cid = 14778 # - pubchem_smiles = O=[Ca] # - pubchem_iupac = oxocalcium # - pubchem_synonym0 = CALCIUM OXIDE # - theory = dft # - pspw4 = False # - paw = False # - xc = m06-2x # - basis = 6-311++G(2d,2p) # - basisHZ = default # - theory_property = dft # - property_pspw4 = False # - property_paw = False # - xc_property = m06-2x # - basis_property = 6-311++G(2d,2p) # - basisHZ_property = default # - type = cb # - solvation_type = COSMO # - charge = 1 # - mult = 2 # - babel gen. xyz = True # - cactus gen. xyz = False # - bonds rotated = False # - machine = Shirky # - emailresults = # # - twirl webpage = TwirlMol Link # - image webpage = GIF Image Link # - nmrdb webpage = 1H NMR prediction # - nmrdb webpage = 13C NMR prediction # - nmrdb webpage = COSY prediction # - nmrdb webpage = HSQC/HMBC prediction # # # # # ________________________ # # # Ca O # # # ________________________ # # # # # title "swnc: cb theory=dft xc=m06-2x formula=Ca1O1 charge=1 mult=2" #machinejob:Shirky #vtag= homolumoresubmitjob:54670:homolumoresubmitjob osmiles:O=[Ca]:osmiles echo start dft-m06-2x-107950 memory 1900 mb charge 1 geometry units angstroms print xyz noautosym noautoz Ca -0.507708 0.000000 0.000000 O 1.486116 0.000000 0.000000 end basis "ao basis" cartesian print Ca library 6-311++G(2d,2p) O library 6-311++G(2d,2p) end dft print "final vectors" direct noio grid nodisk mult 2 xc m06-2x iterations 5001 end 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-107950.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-107950.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-107950.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-107950.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 107950 ######################## ================================================================================ Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2015 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 = arrow11 program = /home/bylaska/bin/nwchem date = Sat Oct 24 09:33:06 2020 compiled = Sun_Nov_26_12:21:41_2017 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = Development nwchem revision = 29635 ga revision = N/A input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2020-10-24-9-33-107950.nw prefix = dft-m06-2x-107950. data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-m06-2x-107950.db status = startup nproc = 32 time left = -1s Memory information ------------------ heap = 62259198 doubles = 475.0 Mbytes stack = 62259195 doubles = 475.0 Mbytes global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack) total = 249036793 doubles = 1900.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = /home/bylaska/Projects/Work/RUNARROWS0 0 scratch = /home/bylaska/Projects/Work/RUNARROWS0 NWChem Input Module ------------------- swnc: cb theory=dft xc=m06-2x formula=Ca1O1 charge=1 mult=2 ----------------------------------------------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Ca 20.0000 -0.56966400 0.00000000 0.00000000 2 O 8.0000 1.42416000 0.00000000 0.00000000 Atomic Mass ----------- Ca 39.962590 O 15.994910 Effective nuclear repulsion energy (a.u.) 42.4653128059 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 XYZ format geometry ------------------- 2 geometry Ca -0.56966400 0.00000000 0.00000000 O 1.42416000 0.00000000 0.00000000 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 O | 1 Ca | 3.76778 | 1.99382 ------------------------------------------------------------------------------ number of included internuclear distances: 1 ============================================================================== library name resolved from: .nwchemrc library file name is: 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 unset: warning: scf:converged is not in the database NWChem DFT Module ----------------- swnc: cb 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 -1.07650887 0.00000000 0.00000000 2.223 2 2.69127216 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 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -751.51823606 Renormalizing density from 28.00 to 27 Non-variational initial energy ------------------------------ Total energy = -733.954978 1-e energy = -1074.164168 2-e energy = 297.743878 HOMO = -0.855417 LUMO = -0.422575 Time after variat. SCF: 0.8 Time prior to 1st pass: 0.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62254950 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 -752.2790485180 -7.95D+02 1.12D-02 1.64D+00 1.6 1.12D-02 1.61D+00 d= 0,ls=0.0,diis 2 -752.1727868714 1.06D-01 8.83D-03 9.74D-01 2.4 8.69D-03 7.54D-01 d= 0,ls=0.0,diis 3 -752.4410381395 -2.68D-01 2.54D-03 2.32D-01 3.3 2.65D-03 1.89D-01 d= 0,ls=0.0,diis 4 -752.5170283580 -7.60D-02 4.48D-04 1.49D-03 4.1 6.09D-04 1.69D-03 d= 0,ls=0.0,diis 5 -752.5180940533 -1.07D-03 1.40D-04 8.63D-05 5.0 2.42D-04 7.71D-05 Resetting Diis d= 0,ls=0.0,diis 6 -752.5179826615 1.11D-04 6.23D-05 1.92D-05 5.8 7.66D-05 1.47D-05 d= 0,ls=0.0,diis 7 -752.5180081912 -2.55D-05 2.35D-05 9.27D-07 6.7 3.59D-05 1.56D-06 d= 0,ls=0.0,diis 8 -752.5180115940 -3.40D-06 1.06D-05 9.93D-08 7.6 2.02D-05 4.35D-07 d= 0,ls=0.0,diis 9 -752.5180122409 -6.47D-07 6.37D-06 2.70D-07 8.4 6.86D-06 9.38D-08 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62254110 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 -752.6769933622 -1.59D-01 3.00D-03 7.96D-03 9.6 3.20D-03 7.03D-03 d= 0,ls=0.0,diis 2 -752.6864251395 -9.43D-03 4.56D-04 3.49D-03 10.7 4.68D-04 2.84D-03 d= 0,ls=0.0,diis 3 -752.6873771477 -9.52D-04 2.95D-04 7.48D-04 11.9 3.40D-04 6.17D-04 d= 0,ls=0.0,diis 4 -752.6876889906 -3.12D-04 6.77D-05 2.27D-05 13.0 8.60D-05 1.94D-05 d= 0,ls=0.0,diis 5 -752.6876792238 9.77D-06 7.64D-06 1.61D-06 14.2 1.24D-05 2.07D-06 d= 0,ls=0.0,diis 6 -752.6876803917 -1.17D-06 3.67D-06 4.83D-08 15.3 4.08D-06 6.95D-08 d= 0,ls=0.0,diis 7 -752.6876803135 7.83D-08 1.39D-06 9.21D-09 16.5 3.47D-06 2.32D-08 Total DFT energy = -752.687680313467 One electron energy = -1104.236547868436 Coulomb energy = 359.518086006610 Exchange-Corr. energy = -44.539028340319 Nuclear repulsion energy = 42.465312805921 COSMO energy = -5.895502917242 Numeric. integr. density = 27.000001112171 Total iterative time = 15.7s COSMO solvation results ----------------------- gas phase energy = -752.518012240852 sol phase energy = -752.687680313467 (electrostatic) solvation energy = 0.169668072614 ( 106.47 kcal/mol) DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-1.467380D+02 MO Center= -5.7D-01, 5.3D-18, -2.0D-18, 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=-1.963032D+01 MO Center= 1.4D+00, 4.0D-17, 1.5D-17, 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=-1.584935D+01 MO Center= -5.7D-01, -3.8D-17, -1.4D-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= -5.7D-01, 7.9D-17, 5.3D-18, r^2= 3.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.860549 1 Ca pz 13 -0.318094 1 Ca py 11 0.090340 1 Ca pz 21 0.072491 1 Ca pz 10 -0.033393 1 Ca py 20 -0.026796 1 Ca py Vector 5 Occ=1.000000D+00 E=-1.296309D+01 MO Center= -5.7D-01, 4.2D-16, 2.1D-16, r^2= 3.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.860562 1 Ca py 14 0.318099 1 Ca pz 10 0.090342 1 Ca py 20 0.072462 1 Ca py 11 0.033394 1 Ca pz 21 0.026785 1 Ca pz Vector 6 Occ=1.000000D+00 E=-1.296256D+01 MO Center= -5.7D-01, -7.5D-17, -8.5D-17, 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=-1.953339D+00 MO Center= -5.7D-01, 4.1D-16, -9.1D-16, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.597830 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=-1.205856D+00 MO Center= -3.5D-01, -4.0D-16, 8.0D-17, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.550535 1 Ca px 12 -0.308702 1 Ca px 19 0.260710 1 Ca px 25 0.257721 1 Ca px 57 0.176640 2 O s 61 0.127959 2 O s 53 -0.060918 2 O s 52 -0.039428 2 O s 58 -0.035581 2 O px 9 -0.029665 1 Ca px Vector 9 Occ=1.000000D+00 E=-1.188923D+00 MO Center= -5.7D-01, -5.2D-16, 1.2D-15, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.564177 1 Ca pz 14 -0.313380 1 Ca pz 21 0.264273 1 Ca pz 27 0.260910 1 Ca pz 23 -0.209675 1 Ca py 13 0.116468 1 Ca py 20 -0.098218 1 Ca py 26 -0.096971 1 Ca py 11 -0.030112 1 Ca pz Vector 10 Occ=1.000000D+00 E=-1.187221D+00 MO Center= -5.7D-01, -2.6D-16, -7.8D-17, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.564042 1 Ca py 13 -0.313451 1 Ca py 20 0.264495 1 Ca py 26 0.260840 1 Ca py 24 0.209631 1 Ca pz 14 -0.116495 1 Ca pz 21 0.098300 1 Ca pz 27 0.096939 1 Ca pz 10 -0.030118 1 Ca py Vector 11 Occ=1.000000D+00 E=-1.016550D+00 MO Center= 1.2D+00, -7.6D-17, 2.8D-16, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.541533 2 O s 61 0.459767 2 O s 22 -0.236055 1 Ca px 53 -0.185471 2 O s 12 0.128625 1 Ca px 52 -0.120166 2 O s 19 -0.112399 1 Ca px 25 -0.105755 1 Ca px 6 -0.063144 1 Ca s 7 0.049881 1 Ca s Vector 12 Occ=1.000000D+00 E=-4.562210D-01 MO Center= 1.4D+00, 1.3D-16, -2.4D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.410508 2 O pz 64 0.402533 2 O pz 56 0.283512 2 O pz 59 -0.151873 2 O py 63 -0.149054 2 O py 55 -0.104906 2 O py 42 0.063309 1 Ca dxz 48 0.060854 1 Ca dxz 36 0.049617 1 Ca dxz 24 -0.046290 1 Ca pz Vector 13 Occ=1.000000D+00 E=-4.114588D-01 MO Center= 1.4D+00, -1.8D-16, -3.1D-17, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.449953 2 O px 58 0.422675 2 O px 54 0.292545 2 O px 7 -0.182204 1 Ca s 65 0.143574 2 O s 22 0.120005 1 Ca px 6 0.115641 1 Ca s 5 0.084322 1 Ca s 40 -0.075974 1 Ca dxx 34 -0.070428 1 Ca dxx Vector 14 Occ=1.000000D+00 E=-3.997513D-01 MO Center= 1.4D+00, 6.5D-16, 2.8D-16, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.402568 2 O py 59 0.393793 2 O py 55 0.273295 2 O py 64 0.148964 2 O pz 60 0.145859 2 O pz 56 0.101208 2 O pz 47 0.078141 1 Ca dxy 41 0.077166 1 Ca dxy 67 0.072590 2 O py 35 0.062007 1 Ca dxy Vector 15 Occ=0.000000D+00 E=-3.065900D-02 MO Center= -7.7D-01, -2.6D-15, 3.1D-14, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.607813 1 Ca s 7 0.314474 1 Ca s 6 -0.307171 1 Ca s 15 0.282680 1 Ca s 65 -0.187452 2 O s 5 -0.121799 1 Ca s 4 0.097546 1 Ca s 57 -0.070661 2 O s 49 0.063494 1 Ca dyy 31 0.054447 1 Ca px Vector 16 Occ=0.000000D+00 E= 6.020640D-03 MO Center= 1.4D+00, 3.7D-12, -9.5D-12, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.860283 1 Ca px 15 0.457870 1 Ca s 8 -0.295248 1 Ca s 28 0.151121 1 Ca px 65 -0.092530 2 O s 31 0.064755 1 Ca px 6 0.058852 1 Ca s 61 -0.050884 2 O s 22 -0.044390 1 Ca px 62 -0.043870 2 O px Vector 17 Occ=0.000000D+00 E= 6.538699D-03 MO Center= -6.1D-01, -3.6D-12, 9.4D-12, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.785276 1 Ca pz 17 -0.299977 1 Ca py 30 0.131526 1 Ca pz 33 0.118548 1 Ca pz 48 -0.080516 1 Ca dxz 29 -0.050355 1 Ca py 24 -0.046478 1 Ca pz 32 -0.045390 1 Ca py 36 -0.040223 1 Ca dxz 42 -0.038208 1 Ca dxz Vector 18 Occ=0.000000D+00 E= 7.357136D-03 MO Center= -6.0D-01, -2.2D-14, -7.7D-15, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.821249 1 Ca py 18 0.314053 1 Ca pz 29 0.138209 1 Ca py 47 -0.079806 1 Ca dxy 32 0.072796 1 Ca py 30 0.052740 1 Ca pz 23 -0.044795 1 Ca py 35 -0.041181 1 Ca dxy 41 -0.039978 1 Ca dxy 63 -0.030797 2 O py Vector 19 Occ=0.000000D+00 E= 1.668676D-02 MO Center= -3.2D+00, 3.0D-13, 1.0D-13, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.431109 1 Ca s 8 1.386596 1 Ca s 16 0.533877 1 Ca px 7 -0.420107 1 Ca s 6 -0.322974 1 Ca s 31 -0.269454 1 Ca px 65 -0.222211 2 O s 49 0.168586 1 Ca dyy 51 0.157470 1 Ca dzz 28 0.132803 1 Ca px Vector 20 Occ=0.000000D+00 E= 3.163190D-02 MO Center= -7.1D-01, 6.9D-14, -1.9D-13, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -1.340627 1 Ca pz 18 1.229089 1 Ca pz 32 0.522602 1 Ca py 17 -0.479302 1 Ca py 48 0.163560 1 Ca dxz 30 -0.092847 1 Ca pz 36 0.088572 1 Ca dxz 42 0.086314 1 Ca dxz 24 0.085675 1 Ca pz 47 -0.063747 1 Ca dxy Vector 21 Occ=0.000000D+00 E= 3.235940D-02 MO Center= -7.1D-01, -6.4D-13, -2.4D-13, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.327597 1 Ca py 17 -1.202223 1 Ca py 33 0.518254 1 Ca pz 18 -0.469139 1 Ca pz 47 -0.167040 1 Ca dxy 29 0.107042 1 Ca py 35 -0.092153 1 Ca dxy 41 -0.090780 1 Ca dxy 23 -0.087760 1 Ca py 48 -0.065234 1 Ca dxz Vector 22 Occ=0.000000D+00 E= 3.494236D-02 MO Center= -7.8D-02, 2.2D-13, 5.0D-13, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.665119 1 Ca px 16 -1.272467 1 Ca px 8 0.629114 1 Ca s 7 -0.492100 1 Ca s 15 -0.313130 1 Ca s 66 -0.227642 2 O px 46 -0.176139 1 Ca dxx 6 -0.112492 1 Ca s 28 -0.111790 1 Ca px 49 0.088101 1 Ca dyy Vector 23 Occ=0.000000D+00 E= 6.160825D-02 MO Center= -5.7D-01, 2.9D-15, -4.5D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 1.065188 1 Ca dyz 38 0.597130 1 Ca dyz 44 0.581148 1 Ca dyz 8 -0.053322 1 Ca s 31 -0.039288 1 Ca px 7 0.032296 1 Ca s Vector 24 Occ=0.000000D+00 E= 6.269302D-02 MO Center= -5.7D-01, 5.1D-15, -8.7D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 -0.531687 1 Ca dzz 49 0.528696 1 Ca dyy 39 -0.300957 1 Ca dzz 45 -0.299974 1 Ca dzz 37 0.297873 1 Ca dyy 43 0.284218 1 Ca dyy 8 -0.069498 1 Ca s 31 -0.051202 1 Ca px 7 0.044060 1 Ca s 50 0.035505 1 Ca dyz Vector 25 Occ=0.000000D+00 E= 8.374636D-02 MO Center= -6.6D-01, -2.5D-15, 6.9D-15, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.946634 1 Ca dxz 33 0.672538 1 Ca pz 36 0.545094 1 Ca dxz 42 0.533448 1 Ca dxz 30 -0.365242 1 Ca pz 47 -0.353481 1 Ca dxy 18 -0.348846 1 Ca pz 32 -0.250664 1 Ca py 35 -0.203488 1 Ca dxy 41 -0.199110 1 Ca dxy Vector 26 Occ=0.000000D+00 E= 8.675143D-02 MO Center= -6.6D-01, -4.7D-14, -1.9D-14, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.953116 1 Ca dxy 32 0.696717 1 Ca py 35 0.541854 1 Ca dxy 41 0.524441 1 Ca dxy 29 -0.374574 1 Ca py 17 -0.357652 1 Ca py 48 0.355692 1 Ca dxz 33 0.260449 1 Ca pz 36 0.202270 1 Ca dxz 42 0.195799 1 Ca dxz Vector 27 Occ=0.000000D+00 E= 8.789573D-02 MO Center= -6.1D-02, 4.7D-14, 4.1D-14, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 2.299803 1 Ca s 8 -1.380147 1 Ca s 28 1.104370 1 Ca px 31 -1.030934 1 Ca px 65 -0.691905 2 O s 46 -0.648021 1 Ca dxx 16 0.524439 1 Ca px 15 0.496087 1 Ca s 40 -0.482096 1 Ca dxx 5 -0.345453 1 Ca s Vector 28 Occ=0.000000D+00 E= 1.204434D-01 MO Center= -1.8D+00, 9.9D-14, 1.4D-13, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 3.578786 1 Ca s 8 -3.236975 1 Ca s 28 -1.584981 1 Ca px 65 1.278183 2 O s 31 1.023576 1 Ca px 15 0.892681 1 Ca s 46 -0.795803 1 Ca dxx 5 -0.715596 1 Ca s 6 0.516497 1 Ca s 49 -0.488921 1 Ca dyy Vector 29 Occ=0.000000D+00 E= 1.294507D-01 MO Center= -3.0D-01, -1.5D-13, -4.9D-14, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 1.517153 1 Ca py 32 -1.414783 1 Ca py 17 0.640527 1 Ca py 30 0.523280 1 Ca pz 33 -0.487938 1 Ca pz 47 0.402647 1 Ca dxy 67 -0.247510 2 O py 18 0.220862 1 Ca pz 35 0.207886 1 Ca dxy 41 0.193589 1 Ca dxy Vector 30 Occ=0.000000D+00 E= 1.307665D-01 MO Center= -3.3D-01, 4.5D-14, -1.2D-13, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 1.515488 1 Ca pz 33 -1.412750 1 Ca pz 18 0.640151 1 Ca pz 29 -0.522858 1 Ca py 32 0.487479 1 Ca py 48 0.368637 1 Ca dxz 68 -0.238520 2 O pz 17 -0.220934 1 Ca py 36 0.203327 1 Ca dxz 42 0.196846 1 Ca dxz Vector 31 Occ=0.000000D+00 E= 1.833536D-01 MO Center= 1.6D+00, -1.5D-14, 1.9D-14, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 2.669741 1 Ca s 66 1.704310 2 O px 28 1.660437 1 Ca px 8 -1.606234 1 Ca s 31 -1.446256 1 Ca px 61 -1.241569 2 O s 16 0.491965 1 Ca px 46 0.349652 1 Ca dxx 62 -0.237101 2 O px 15 0.221009 1 Ca s Vector 32 Occ=0.000000D+00 E= 2.063941D-01 MO Center= 1.5D+00, 1.6D-14, 5.4D-15, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 1.588404 2 O py 68 0.541608 2 O pz 63 -0.514443 2 O py 29 -0.467454 1 Ca py 47 -0.458151 1 Ca dxy 32 -0.393424 1 Ca py 64 -0.176381 2 O pz 30 -0.159250 1 Ca pz 17 0.155191 1 Ca py 48 -0.155506 1 Ca dxz Vector 33 Occ=0.000000D+00 E= 2.119453D-01 MO Center= 1.5D+00, 1.3D-14, -3.9D-14, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.581234 2 O pz 67 -0.538731 2 O py 64 -0.479701 2 O pz 30 -0.474396 1 Ca pz 48 -0.472910 1 Ca dxz 33 -0.381453 1 Ca pz 29 0.161745 1 Ca py 47 0.161815 1 Ca dxy 63 0.162472 2 O py 18 0.150016 1 Ca pz Vector 34 Occ=0.000000D+00 E= 2.351328D-01 MO Center= 1.7D-01, 9.9D-15, -5.9D-15, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 4.199246 1 Ca s 65 -2.753776 2 O s 28 2.438469 1 Ca px 49 -0.883992 1 Ca dyy 51 -0.885934 1 Ca dzz 8 -0.858982 1 Ca s 6 0.611696 1 Ca s 5 -0.596377 1 Ca s 62 0.587362 2 O px 43 -0.557110 1 Ca dyy Vector 35 Occ=0.000000D+00 E= 3.010288D-01 MO Center= 2.7D-01, -7.7D-15, 6.8D-15, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 7.115736 2 O s 7 -4.196111 1 Ca s 28 -3.655995 1 Ca px 66 -3.457284 2 O px 61 -2.599987 2 O s 46 -0.746835 1 Ca dxx 31 0.669619 1 Ca px 57 0.323636 2 O s 62 0.321105 2 O px 80 0.280417 2 O dzz Vector 36 Occ=0.000000D+00 E= 4.636842D-01 MO Center= -5.7D-01, 6.7D-16, -9.2D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 1.531539 1 Ca dyz 44 -0.961281 1 Ca dyz 38 -0.704476 1 Ca dyz 7 -0.126548 1 Ca s 51 0.057117 1 Ca dzz 46 0.040187 1 Ca dxx 8 0.035086 1 Ca s 79 0.028850 2 O dyz 43 0.026288 1 Ca dyy Vector 37 Occ=0.000000D+00 E= 4.653387D-01 MO Center= -5.7D-01, 2.2D-15, -1.5D-15, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.818019 1 Ca dyy 51 -0.716289 1 Ca dzz 45 0.499206 1 Ca dzz 43 -0.459381 1 Ca dyy 39 0.355316 1 Ca dzz 37 -0.348203 1 Ca dyy 7 -0.157001 1 Ca s 46 0.049637 1 Ca dxx 8 0.043343 1 Ca s 50 0.032163 1 Ca dyz Vector 38 Occ=0.000000D+00 E= 5.208679D-01 MO Center= -5.5D-01, 8.0D-16, 8.2D-16, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 1.916479 1 Ca dxy 41 -0.882852 1 Ca dxy 48 0.689171 1 Ca dxz 35 -0.638209 1 Ca dxy 67 -0.541889 2 O py 29 0.334389 1 Ca py 42 -0.317461 1 Ca dxz 36 -0.229460 1 Ca dxz 68 -0.194997 2 O pz 63 -0.146090 2 O py Vector 39 Occ=0.000000D+00 E= 5.243467D-01 MO Center= -5.4D-01, -1.5D-15, 6.2D-16, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.917297 1 Ca dxz 42 -0.876615 1 Ca dxz 47 -0.689338 1 Ca dxy 36 -0.638198 1 Ca dxz 68 -0.541771 2 O pz 30 0.339710 1 Ca pz 41 0.315190 1 Ca dxy 35 0.229498 1 Ca dxy 67 0.194663 2 O py 64 -0.141832 2 O pz Vector 40 Occ=0.000000D+00 E= 5.543613D-01 MO Center= -1.3D+00, -1.1D-14, 4.4D-15, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 4.439822 2 O s 28 -3.517405 1 Ca px 46 -3.083626 1 Ca dxx 66 -1.724336 2 O px 6 1.059784 1 Ca s 61 1.000080 2 O s 8 -0.826554 1 Ca s 43 -0.798833 1 Ca dyy 31 0.794521 1 Ca px 45 -0.797279 1 Ca dzz Vector 41 Occ=0.000000D+00 E= 6.906113D-01 MO Center= -3.7D-01, 4.2D-14, -5.0D-15, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 27.559738 1 Ca s 49 -7.785095 1 Ca dyy 51 -7.792755 1 Ca dzz 46 -7.132724 1 Ca dxx 8 -6.337066 1 Ca s 6 5.291266 1 Ca s 5 -4.723158 1 Ca s 40 -3.913132 1 Ca dxx 43 -3.902651 1 Ca dyy 45 -3.899973 1 Ca dzz Vector 42 Occ=0.000000D+00 E= 7.656151D-01 MO Center= -5.4D-01, 7.0D-15, -1.9D-14, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.732199 1 Ca pz 24 -1.146947 1 Ca pz 30 -1.021942 1 Ca pz 26 -0.663141 1 Ca py 33 0.589769 1 Ca pz 23 0.439104 1 Ca py 29 0.391178 1 Ca py 18 -0.244385 1 Ca pz 32 -0.225695 1 Ca py 14 0.196835 1 Ca pz Vector 43 Occ=0.000000D+00 E= 7.669970D-01 MO Center= -5.5D-01, -8.2D-15, -3.1D-15, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.737092 1 Ca py 23 -1.150795 1 Ca py 29 -1.021074 1 Ca py 27 0.664883 1 Ca pz 32 0.585248 1 Ca py 24 -0.440458 1 Ca pz 30 -0.390875 1 Ca pz 17 -0.242597 1 Ca py 33 0.224096 1 Ca pz 13 0.197284 1 Ca py Vector 44 Occ=0.000000D+00 E= 9.306481D-01 MO Center= 2.9D-03, -2.5D-15, 5.7D-16, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 4.237179 2 O s 61 -1.930572 2 O s 25 -1.903186 1 Ca px 7 -1.722535 1 Ca s 28 -1.628663 1 Ca px 66 -1.547765 2 O px 46 -1.480263 1 Ca dxx 6 1.457597 1 Ca s 22 1.169774 1 Ca px 57 0.738908 2 O s Vector 45 Occ=0.000000D+00 E= 9.711378D-01 MO Center= 2.9D-01, 2.3D-15, 2.2D-14, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 5.288511 2 O s 6 -4.446375 1 Ca s 57 -1.855220 2 O s 65 -1.449219 2 O s 5 1.430834 1 Ca s 43 1.419707 1 Ca dyy 45 1.421972 1 Ca dzz 40 1.279625 1 Ca dxx 8 1.078668 1 Ca s 25 -0.992313 1 Ca px Vector 46 Occ=0.000000D+00 E= 9.975564D-01 MO Center= 4.8D-01, 2.7D-15, 1.3D-14, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.519564 1 Ca s 61 3.582183 2 O s 65 -2.847700 2 O s 5 -1.675936 1 Ca s 40 -1.635727 1 Ca dxx 43 -1.640935 1 Ca dyy 45 -1.641386 1 Ca dzz 57 -1.286299 2 O s 28 0.920119 1 Ca px 46 0.827725 1 Ca dxx Vector 47 Occ=0.000000D+00 E= 1.055553D+00 MO Center= 1.4D+00, 5.7D-15, -1.5D-14, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 1.591293 2 O pz 68 -0.828497 2 O pz 60 -0.791756 2 O pz 63 -0.593608 2 O py 67 0.309097 2 O py 59 0.295481 2 O py 27 -0.266273 1 Ca pz 56 -0.245497 2 O pz 30 0.176086 1 Ca pz 24 0.165313 1 Ca pz Vector 48 Occ=0.000000D+00 E= 1.090099D+00 MO Center= 1.4D+00, 1.7D-14, 5.7D-15, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 1.581538 2 O py 67 -0.811497 2 O py 59 -0.806301 2 O py 64 0.590051 2 O pz 68 -0.302718 2 O pz 60 -0.300697 2 O pz 55 -0.247321 2 O py 26 -0.241915 1 Ca py 29 0.163484 1 Ca py 23 0.148620 1 Ca py Vector 49 Occ=0.000000D+00 E= 1.253581D+00 MO Center= 1.2D+00, -9.2D-15, 4.4D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 8.800218 1 Ca s 6 3.893716 1 Ca s 61 3.293989 2 O s 65 -2.591777 2 O s 5 -2.213621 1 Ca s 46 -2.119925 1 Ca dxx 40 -2.063970 1 Ca dxx 62 -1.983997 2 O px 49 -1.944533 1 Ca dyy 51 -1.953760 1 Ca dzz Vector 50 Occ=0.000000D+00 E= 1.509075D+00 MO Center= 1.4D+00, 2.8D-16, 2.7D-16, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 79 1.067199 2 O dyz 80 -0.727398 2 O dzz 78 0.640392 2 O dyy 6 0.255880 1 Ca s 61 0.179880 2 O s 7 0.164696 1 Ca s 5 -0.114687 1 Ca s 50 -0.108189 1 Ca dyz 45 -0.106095 1 Ca dzz 49 -0.104902 1 Ca dyy Vector 51 Occ=0.000000D+00 E= 1.511034D+00 MO Center= 1.4D+00, -5.3D-16, 9.1D-16, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 79 1.369432 2 O dyz 78 -0.536760 2 O dyy 80 0.532012 2 O dzz 50 -0.138529 1 Ca dyz 51 -0.055935 1 Ca dzz 49 0.052374 1 Ca dyy 38 0.029004 1 Ca dyz Vector 52 Occ=0.000000D+00 E= 1.557788D+00 MO Center= 1.3D+00, 9.5D-17, 1.5D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 1.641011 2 O dxz 48 0.611139 1 Ca dxz 76 -0.609786 2 O dxy 36 0.343410 1 Ca dxz 42 -0.334472 1 Ca dxz 68 -0.282962 2 O pz 27 0.263612 1 Ca pz 47 -0.227075 1 Ca dxy 24 -0.151553 1 Ca pz 35 -0.127626 1 Ca dxy Vector 53 Occ=0.000000D+00 E= 1.582192D+00 MO Center= 1.3D+00, 6.9D-16, 9.0D-18, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.639987 2 O dxy 77 0.609390 2 O dxz 47 0.605396 1 Ca dxy 35 0.363196 1 Ca dxy 41 -0.352871 1 Ca dxy 67 -0.280150 2 O py 26 0.256423 1 Ca py 48 0.224972 1 Ca dxz 23 -0.146786 1 Ca py 36 0.134940 1 Ca dxz Vector 54 Occ=0.000000D+00 E= 1.804808D+00 MO Center= 4.9D-01, -2.2D-15, 2.9D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.725857 1 Ca s 65 2.185280 2 O s 7 -1.247046 1 Ca s 25 -1.176069 1 Ca px 28 -1.137260 1 Ca px 43 -1.127917 1 Ca dyy 45 -1.128202 1 Ca dzz 5 -1.065036 1 Ca s 46 -0.923141 1 Ca dxx 34 -0.868180 1 Ca dxx Vector 55 Occ=0.000000D+00 E= 2.108629D+00 MO Center= -5.7D-01, 7.7D-16, -6.0D-16, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 -2.286790 1 Ca dyz 38 2.087612 1 Ca dyz 50 0.720806 1 Ca dyz 79 -0.038367 2 O dyz Vector 56 Occ=0.000000D+00 E= 2.109110D+00 MO Center= -5.7D-01, 1.8D-15, 8.0D-16, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.148313 1 Ca dyy 45 -1.138789 1 Ca dzz 37 -1.042308 1 Ca dyy 39 1.045096 1 Ca dzz 51 0.365241 1 Ca dzz 49 -0.356354 1 Ca dyy Vector 57 Occ=0.000000D+00 E= 2.178131D+00 MO Center= -4.8D-01, 3.7D-16, -1.5D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 2.181659 1 Ca dxz 36 -1.925919 1 Ca dxz 41 -0.815804 1 Ca dxy 48 -0.771745 1 Ca dxz 35 0.720180 1 Ca dxy 77 0.326563 2 O dxz 47 0.288549 1 Ca dxy 68 0.230575 2 O pz 64 -0.121741 2 O pz 76 -0.122169 2 O dxy Vector 58 Occ=0.000000D+00 E= 2.181036D+00 MO Center= -4.7D-01, -2.0D-15, -1.9D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.178288 1 Ca dxy 35 -1.922241 1 Ca dxy 42 0.814573 1 Ca dxz 47 -0.763903 1 Ca dxy 36 -0.718818 1 Ca dxz 76 0.343095 2 O dxy 48 -0.285697 1 Ca dxz 67 0.229919 2 O py 77 0.128246 2 O dxz 63 -0.126153 2 O py Vector 59 Occ=0.000000D+00 E= 2.576779D+00 MO Center= -3.5D-02, 3.5D-16, 1.4D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 2.697404 1 Ca s 61 2.420150 2 O s 40 -2.165087 1 Ca dxx 65 -1.673467 2 O s 62 -1.061278 2 O px 34 1.024141 1 Ca dxx 25 -0.988249 1 Ca px 28 0.899746 1 Ca px 78 -0.816619 2 O dyy 6 0.810624 1 Ca s Vector 60 Occ=0.000000D+00 E= 2.940686D+00 MO Center= 1.4D+00, 9.2D-16, -7.6D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 7.018253 2 O s 65 -2.316115 2 O s 78 -2.317777 2 O dyy 80 -2.316594 2 O dzz 75 -2.258879 2 O dxx 7 0.918629 1 Ca s 57 -0.780069 2 O s 66 0.463519 2 O px 53 -0.383149 2 O s 28 0.350994 1 Ca px Vector 61 Occ=0.000000D+00 E= 4.095359D+00 MO Center= -6.8D-01, 1.8D-13, -7.3D-13, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 25.012167 1 Ca s 5 -13.547792 1 Ca s 40 -6.234609 1 Ca dxx 43 -5.901853 1 Ca dyy 45 -5.902491 1 Ca dzz 7 2.961088 1 Ca s 37 -1.683521 1 Ca dyy 39 -1.683086 1 Ca dzz 4 1.580846 1 Ca s 34 -1.516567 1 Ca dxx Vector 62 Occ=0.000000D+00 E= 4.188357D+00 MO Center= -5.7D-01, -2.7D-13, 7.2D-13, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.331596 1 Ca pz 21 -2.006331 1 Ca pz 27 -1.171080 1 Ca pz 23 -0.882333 1 Ca py 20 0.759249 1 Ca py 14 0.593707 1 Ca pz 26 0.443161 1 Ca py 30 0.374843 1 Ca pz 13 -0.224675 1 Ca py 33 -0.201981 1 Ca pz Vector 63 Occ=0.000000D+00 E= 4.189027D+00 MO Center= -5.7D-01, 8.4D-14, 3.2D-14, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 2.331383 1 Ca py 20 -2.006381 1 Ca py 26 -1.170675 1 Ca py 24 0.882261 1 Ca pz 21 -0.759267 1 Ca pz 13 0.593738 1 Ca py 27 -0.443022 1 Ca pz 29 0.374974 1 Ca py 14 0.224686 1 Ca pz 32 -0.201925 1 Ca py Vector 64 Occ=0.000000D+00 E= 4.333289D+00 MO Center= -4.4D-01, -1.1D-14, 1.5D-14, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.227176 1 Ca s 5 -2.912078 1 Ca s 22 2.704911 1 Ca px 19 -2.164175 1 Ca px 25 -1.722174 1 Ca px 40 -1.453716 1 Ca dxx 43 -1.279132 1 Ca dyy 45 -1.279123 1 Ca dzz 65 0.839754 2 O s 12 0.623868 1 Ca px Vector 65 Occ=0.000000D+00 E= 5.018301D+00 MO Center= 1.4D+00, -2.9D-16, 9.0D-16, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.436841 2 O pz 56 -1.196627 2 O pz 64 -0.838291 2 O pz 59 -0.530987 2 O py 55 0.442233 2 O py 68 0.341386 2 O pz 63 0.309778 2 O py 67 -0.126161 2 O py 42 0.081408 1 Ca dxz 33 -0.057660 1 Ca pz Vector 66 Occ=0.000000D+00 E= 5.079392D+00 MO Center= 1.4D+00, -1.5D-15, -6.8D-16, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.433275 2 O py 55 -1.197907 2 O py 63 -0.832559 2 O py 60 0.529698 2 O pz 56 -0.442696 2 O pz 67 0.339141 2 O py 64 -0.307705 2 O pz 68 0.125336 2 O pz 41 0.079824 1 Ca dxy 32 -0.057430 1 Ca py Vector 67 Occ=0.000000D+00 E= 5.182246D+00 MO Center= 1.4D+00, 6.4D-16, 6.2D-16, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.840254 1 Ca s 58 1.617177 2 O px 54 -1.282785 2 O px 62 -1.162062 2 O px 61 1.017211 2 O s 66 0.616238 2 O px 46 -0.542860 1 Ca dxx 65 -0.526444 2 O s 49 -0.393420 1 Ca dyy 51 -0.393656 1 Ca dzz Vector 68 Occ=0.000000D+00 E= 6.657473D+00 MO Center= 1.4D+00, -5.7D-17, 2.6D-16, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 1.251988 2 O dyz 74 -0.805974 2 O dzz 72 0.674327 2 O dyy 79 -0.576014 2 O dyz 80 0.378654 2 O dzz 78 -0.302384 2 O dyy 6 -0.189632 1 Ca s 69 0.113078 2 O dxx 5 0.097335 1 Ca s 40 0.088073 1 Ca dxx Vector 69 Occ=0.000000D+00 E= 6.662353D+00 MO Center= 1.4D+00, 2.1D-16, 6.4D-18, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 1.488267 2 O dyz 79 -0.684683 2 O dyz 72 -0.629825 2 O dyy 74 0.629064 2 O dzz 78 0.289807 2 O dyy 80 -0.289333 2 O dzz 50 0.043645 1 Ca dyz Vector 70 Occ=0.000000D+00 E= 6.706847D+00 MO Center= 1.4D+00, 3.4D-17, -1.9D-16, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 1.837091 2 O dxz 77 -0.893512 2 O dxz 70 -0.678669 2 O dxy 76 0.330077 2 O dxy 48 -0.134692 1 Ca dxz 27 -0.094906 1 Ca pz 24 0.093518 1 Ca pz 42 -0.083001 1 Ca dxz 68 0.067140 2 O pz 36 0.053383 1 Ca dxz Vector 71 Occ=0.000000D+00 E= 6.763672D+00 MO Center= 1.4D+00, -4.5D-17, -3.6D-17, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.837113 2 O dxy 76 -0.889958 2 O dxy 71 0.678677 2 O dxz 77 -0.328783 2 O dxz 47 -0.133306 1 Ca dxy 26 -0.093673 1 Ca py 23 0.091757 1 Ca py 41 -0.082571 1 Ca dxy 67 0.066479 2 O py 35 0.052952 1 Ca dxy Vector 72 Occ=0.000000D+00 E= 6.981065D+00 MO Center= 1.4D+00, 8.7D-17, 2.1D-16, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.662987 1 Ca s 69 -1.140799 2 O dxx 5 -0.864412 1 Ca s 40 -0.785036 1 Ca dxx 61 0.684254 2 O s 72 0.658151 2 O dyy 75 0.581208 2 O dxx 78 -0.528176 2 O dyy 74 0.504998 2 O dzz 25 -0.499990 1 Ca px Vector 73 Occ=0.000000D+00 E= 1.687478D+01 MO Center= -4.2D-01, -2.5D-14, 2.5D-14, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 35.578052 1 Ca s 5 -9.713824 1 Ca s 40 -7.678446 1 Ca dxx 43 -7.552277 1 Ca dyy 45 -7.552307 1 Ca dzz 37 -6.828148 1 Ca dyy 39 -6.828115 1 Ca dzz 34 -6.773450 1 Ca dxx 3 -4.384475 1 Ca s 4 4.097817 1 Ca s Vector 74 Occ=0.000000D+00 E= 1.729080D+01 MO Center= 1.3D+00, 7.7D-16, 2.3D-15, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.500400 1 Ca s 57 7.734095 2 O s 61 4.763194 2 O s 69 -3.187970 2 O dxx 72 -3.176800 2 O dyy 74 -3.174620 2 O dzz 5 -2.927690 1 Ca s 78 -2.399223 2 O dyy 80 -2.400470 2 O dzz 75 -2.353462 2 O dxx Vector 75 Occ=0.000000D+00 E= 3.241252D+01 MO Center= -5.7D-01, -7.8D-14, 7.8D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 94.591879 1 Ca s 34 -27.668646 1 Ca dxx 37 -27.738589 1 Ca dyy 39 -27.738563 1 Ca dzz 40 -19.253621 1 Ca dxx 43 -19.080688 1 Ca dyy 45 -19.080726 1 Ca dzz 4 -5.384419 1 Ca s 3 -3.870750 1 Ca s 7 3.391083 1 Ca s Vector 76 Occ=0.000000D+00 E= 6.519517D+01 MO Center= 1.4D+00, -3.9D-16, -1.8D-16, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 5.271616 2 O s 61 4.458796 2 O s 53 -4.183448 2 O s 52 2.682706 2 O s 6 2.250849 1 Ca s 69 -2.179848 2 O dxx 72 -2.174523 2 O dyy 74 -2.174507 2 O dzz 78 -2.055410 2 O dyy 80 -2.055510 2 O dzz Vector 77 Occ=0.000000D+00 E= 1.089830D+02 MO Center= -5.7D-01, -1.3D-15, 3.6D-15, r^2= 3.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.049684 1 Ca pz 14 -0.722661 1 Ca pz 21 0.583520 1 Ca pz 24 -0.420776 1 Ca pz 10 -0.387749 1 Ca py 13 0.266948 1 Ca py 20 -0.215550 1 Ca py 27 0.183750 1 Ca pz 23 0.155433 1 Ca py 26 -0.067876 1 Ca py Vector 78 Occ=0.000000D+00 E= 1.089832D+02 MO Center= -5.7D-01, -3.0D-16, -1.0D-16, r^2= 3.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.049684 1 Ca py 13 -0.722663 1 Ca py 20 0.583523 1 Ca py 23 -0.420775 1 Ca py 11 0.387749 1 Ca pz 14 -0.266949 1 Ca pz 21 0.215551 1 Ca pz 26 0.183747 1 Ca py 24 -0.155433 1 Ca pz 27 0.067875 1 Ca pz Vector 79 Occ=0.000000D+00 E= 1.091042D+02 MO Center= -5.7D-01, -1.5D-20, 8.1D-19, 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 0.117307 1 Ca dyy 39 0.117308 1 Ca dzz Vector 80 Occ=0.000000D+00 E= 3.399651D+02 MO Center= -5.7D-01, -3.9D-15, 4.0D-15, 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 -7.244162 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= -5.7D-01, -1.1D-18, -4.3D-18, 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=-1.961582D+01 MO Center= 1.4D+00, -1.6D-17, -7.2D-18, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 0.554069 2 O s 53 0.464126 2 O s Vector 3 Occ=1.000000D+00 E=-1.584939D+01 MO Center= -5.7D-01, 2.0D-16, 6.1D-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= -5.7D-01, 3.5D-16, -8.3D-16, r^2= 3.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.860234 1 Ca pz 13 -0.318928 1 Ca py 11 0.090305 1 Ca pz 21 0.072479 1 Ca pz 10 -0.033480 1 Ca py 20 -0.026871 1 Ca py Vector 5 Occ=1.000000D+00 E=-1.296314D+01 MO Center= -5.7D-01, -1.6D-16, -7.6D-18, r^2= 3.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.860248 1 Ca py 14 0.318933 1 Ca pz 10 0.090309 1 Ca py 20 0.072444 1 Ca py 11 0.033482 1 Ca pz 21 0.026858 1 Ca pz Vector 6 Occ=1.000000D+00 E=-1.296264D+01 MO Center= -5.7D-01, -1.2D-16, 1.8D-16, 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=-1.953334D+00 MO Center= -5.7D-01, 4.5D-16, -6.4D-16, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.597892 1 Ca s 5 0.594745 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=-1.199233D+00 MO Center= -4.6D-01, 2.1D-16, 3.7D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.571630 1 Ca px 12 -0.320159 1 Ca px 19 0.270615 1 Ca px 25 0.268105 1 Ca px 57 0.119090 2 O s 61 0.079057 2 O s 53 -0.041073 2 O s 58 -0.032777 2 O px 9 -0.030766 1 Ca px 52 -0.026653 2 O s Vector 9 Occ=1.000000D+00 E=-1.188142D+00 MO Center= -5.7D-01, -6.0D-17, 7.5D-16, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.562921 1 Ca pz 14 -0.312761 1 Ca pz 21 0.263770 1 Ca pz 27 0.260587 1 Ca pz 23 -0.212846 1 Ca py 13 0.118259 1 Ca py 20 -0.099737 1 Ca py 26 -0.098531 1 Ca py 11 -0.030051 1 Ca pz Vector 10 Occ=1.000000D+00 E=-1.187601D+00 MO Center= -5.7D-01, -2.4D-18, 2.8D-16, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.563005 1 Ca py 13 -0.312838 1 Ca py 20 0.263978 1 Ca py 26 0.260105 1 Ca py 24 0.212883 1 Ca pz 14 -0.118288 1 Ca pz 21 0.099812 1 Ca pz 27 0.098350 1 Ca pz 10 -0.030059 1 Ca py Vector 11 Occ=1.000000D+00 E=-9.371937D-01 MO Center= 1.3D+00, -2.1D-16, 7.5D-16, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.548702 2 O s 61 0.473907 2 O s 53 -0.188573 2 O s 22 -0.180743 1 Ca px 52 -0.122122 2 O s 12 0.097502 1 Ca px 19 -0.086615 1 Ca px 25 -0.077471 1 Ca px 6 -0.069165 1 Ca s 7 0.058148 1 Ca s Vector 12 Occ=1.000000D+00 E=-3.783151D-01 MO Center= 1.4D+00, 2.2D-15, 8.9D-16, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.454753 2 O px 58 0.408052 2 O px 54 0.283594 2 O px 7 -0.166159 1 Ca s 65 0.152273 2 O s 22 0.116578 1 Ca px 6 0.115746 1 Ca s 5 0.087967 1 Ca s 40 -0.084648 1 Ca dxx 34 -0.077763 1 Ca dxx Vector 13 Occ=1.000000D+00 E=-3.660706D-01 MO Center= 1.3D+00, -3.1D-15, -1.3D-15, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.407140 2 O py 59 0.377227 2 O py 55 0.263450 2 O py 64 0.149971 2 O pz 60 0.139069 2 O pz 56 0.097102 2 O pz 67 0.093972 2 O py 47 0.092732 1 Ca dxy 41 0.088675 1 Ca dxy 35 0.072683 1 Ca dxy Vector 14 Occ=0.000000D+00 E=-9.473145D-02 MO Center= 1.2D+00, -6.3D-15, 1.7D-14, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.320997 2 O pz 60 0.292444 2 O pz 68 0.266664 2 O pz 48 0.215467 1 Ca dxz 56 0.200318 2 O pz 42 0.158968 1 Ca dxz 36 0.147466 1 Ca dxz 63 -0.118198 2 O py 59 -0.107616 2 O py 67 -0.098636 2 O py Vector 15 Occ=0.000000D+00 E=-3.128607D-02 MO Center= -7.4D-01, 3.1D-14, -8.1D-14, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.595682 1 Ca s 6 -0.304868 1 Ca s 15 0.278618 1 Ca s 7 0.143465 1 Ca s 5 -0.118215 1 Ca s 61 -0.107892 2 O s 51 0.105077 1 Ca dzz 28 -0.101670 1 Ca px 4 0.098324 1 Ca s 49 0.077023 1 Ca dyy Vector 16 Occ=0.000000D+00 E= 4.589256D-03 MO Center= 1.3D+00, 6.2D-13, 7.9D-13, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.858611 1 Ca px 15 0.449005 1 Ca s 8 -0.303838 1 Ca s 28 0.114821 1 Ca px 31 0.080178 1 Ca px 61 -0.064851 2 O s 6 0.060912 1 Ca s 62 -0.042891 2 O px 22 -0.042491 1 Ca px 65 -0.037007 2 O s Vector 17 Occ=0.000000D+00 E= 6.538395D-03 MO Center= -6.1D-01, -2.0D-13, -7.2D-14, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.818923 1 Ca py 18 0.297706 1 Ca pz 29 0.126364 1 Ca py 32 0.089971 1 Ca py 47 -0.086916 1 Ca dxy 30 0.045949 1 Ca pz 35 -0.045201 1 Ca dxy 23 -0.043548 1 Ca py 41 -0.043705 1 Ca dxy 33 0.032910 1 Ca pz Vector 18 Occ=0.000000D+00 E= 9.336850D-03 MO Center= -6.1D-01, 2.8D-14, -7.8D-14, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.966539 1 Ca pz 17 -0.351642 1 Ca py 30 0.132591 1 Ca pz 48 -0.108180 1 Ca dxz 33 -0.096423 1 Ca pz 42 -0.061798 1 Ca dxz 36 -0.061317 1 Ca dxz 29 -0.048236 1 Ca py 64 -0.046609 2 O pz 47 0.039486 1 Ca dxy Vector 19 Occ=0.000000D+00 E= 1.581170D-02 MO Center= -3.0D+00, -3.6D-13, -5.6D-13, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.449277 1 Ca s 8 1.404763 1 Ca s 7 -0.512840 1 Ca s 16 0.467111 1 Ca px 6 -0.322096 1 Ca s 31 -0.203514 1 Ca px 51 0.192938 1 Ca dzz 49 0.165345 1 Ca dyy 65 -0.153608 2 O s 45 0.135258 1 Ca dzz Vector 20 Occ=0.000000D+00 E= 3.214834D-02 MO Center= -7.2D-01, 2.4D-13, 8.1D-14, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.356316 1 Ca py 17 -1.220158 1 Ca py 33 0.491955 1 Ca pz 18 -0.442625 1 Ca pz 47 -0.181906 1 Ca dxy 35 -0.100401 1 Ca dxy 41 -0.098356 1 Ca dxy 29 0.095360 1 Ca py 23 -0.086558 1 Ca py 48 -0.065607 1 Ca dxz Vector 21 Occ=0.000000D+00 E= 3.355534D-02 MO Center= -2.9D-01, -3.2D-13, -4.9D-14, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.657059 1 Ca px 16 -1.288751 1 Ca px 7 -0.538189 1 Ca s 8 0.480598 1 Ca s 66 -0.283082 2 O px 15 -0.218490 1 Ca s 46 -0.160010 1 Ca dxx 28 -0.149433 1 Ca px 51 0.118905 1 Ca dzz 65 0.117593 2 O s Vector 22 Occ=0.000000D+00 E= 3.570808D-02 MO Center= -7.7D-01, 2.3D-14, -7.0D-14, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 1.302834 1 Ca pz 18 -1.094663 1 Ca pz 32 -0.471968 1 Ca py 17 0.396527 1 Ca py 48 -0.250907 1 Ca dxz 36 -0.144204 1 Ca dxz 42 -0.144620 1 Ca dxz 30 0.132988 1 Ca pz 24 -0.090912 1 Ca pz 47 0.091216 1 Ca dxy Vector 23 Occ=0.000000D+00 E= 6.010489D-02 MO Center= -5.5D-01, 6.3D-15, 3.0D-15, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 1.030933 1 Ca dyz 38 0.570987 1 Ca dyz 44 0.552637 1 Ca dyz 8 0.182682 1 Ca s 31 0.166907 1 Ca px 49 0.152804 1 Ca dyy 51 -0.133895 1 Ca dzz 7 -0.125826 1 Ca s 43 0.094409 1 Ca dyy 16 -0.093131 1 Ca px Vector 24 Occ=0.000000D+00 E= 6.125800D-02 MO Center= -5.6D-01, -2.1D-15, 2.3D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.519682 1 Ca dyy 51 -0.507305 1 Ca dzz 50 -0.291077 1 Ca dyz 37 0.288936 1 Ca dyy 43 0.289882 1 Ca dyy 39 -0.284343 1 Ca dzz 45 -0.266450 1 Ca dzz 38 -0.162610 1 Ca dyz 44 -0.157898 1 Ca dyz 8 0.121792 1 Ca s Vector 25 Occ=0.000000D+00 E= 8.724924D-02 MO Center= -2.2D-02, -6.9D-14, -9.1D-15, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 2.404537 1 Ca s 8 -1.452356 1 Ca s 28 1.170089 1 Ca px 31 -1.065874 1 Ca px 65 -0.750467 2 O s 46 -0.609897 1 Ca dxx 16 0.540044 1 Ca px 15 0.516487 1 Ca s 40 -0.484368 1 Ca dxx 5 -0.356360 1 Ca s Vector 26 Occ=0.000000D+00 E= 8.836712D-02 MO Center= -6.8D-01, 5.2D-14, 2.1D-14, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.944296 1 Ca dxy 32 0.773293 1 Ca py 35 0.536586 1 Ca dxy 41 0.518161 1 Ca dxy 29 -0.420524 1 Ca py 17 -0.394912 1 Ca py 48 0.346997 1 Ca dxz 33 0.284277 1 Ca pz 36 0.197234 1 Ca dxz 42 0.190473 1 Ca dxz Vector 27 Occ=0.000000D+00 E= 9.962535D-02 MO Center= -6.7D-01, 2.0D-14, -5.0D-14, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 1.064551 1 Ca pz 48 0.874573 1 Ca dxz 30 -0.587888 1 Ca pz 18 -0.519790 1 Ca pz 36 0.479842 1 Ca dxz 42 0.456963 1 Ca dxz 32 -0.391466 1 Ca py 47 -0.321465 1 Ca dxy 29 0.216200 1 Ca py 64 -0.194116 2 O pz Vector 28 Occ=0.000000D+00 E= 1.214301D-01 MO Center= -1.8D+00, -6.7D-14, -8.3D-15, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 3.701101 1 Ca s 8 -3.199468 1 Ca s 28 -1.563323 1 Ca px 65 1.114752 2 O s 31 1.041324 1 Ca px 15 0.876112 1 Ca s 46 -0.816651 1 Ca dxx 5 -0.722590 1 Ca s 6 0.526510 1 Ca s 51 -0.519417 1 Ca dzz Vector 29 Occ=0.000000D+00 E= 1.311643D-01 MO Center= -2.7D-01, 1.2D-14, 5.5D-15, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 1.509192 1 Ca py 32 -1.356630 1 Ca py 17 0.614189 1 Ca py 30 0.528882 1 Ca pz 33 -0.477864 1 Ca pz 47 0.436552 1 Ca dxy 67 -0.276183 2 O py 35 0.229823 1 Ca dxy 18 0.216411 1 Ca pz 41 0.215349 1 Ca dxy Vector 30 Occ=0.000000D+00 E= 1.331270D-01 MO Center= -3.6D-02, -2.0D-14, 5.0D-14, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 1.471850 1 Ca pz 33 -1.194009 1 Ca pz 48 0.621990 1 Ca dxz 18 0.535631 1 Ca pz 29 -0.514724 1 Ca py 68 -0.431509 2 O pz 32 0.414869 1 Ca py 36 0.292051 1 Ca dxz 42 0.259327 1 Ca dxz 47 -0.221342 1 Ca dxy Vector 31 Occ=0.000000D+00 E= 1.821565D-01 MO Center= 1.4D+00, 1.5D-14, -4.2D-14, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 2.702979 1 Ca s 8 -1.784535 1 Ca s 28 1.489409 1 Ca px 61 -1.478950 2 O s 31 -1.407978 1 Ca px 66 1.407476 2 O px 16 0.491590 1 Ca px 46 0.324727 1 Ca dxx 65 0.321384 2 O s 15 0.281209 1 Ca s Vector 32 Occ=0.000000D+00 E= 2.100327D-01 MO Center= 1.4D+00, -1.7D-14, 3.7D-14, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.471173 2 O pz 67 -0.651147 2 O py 64 -0.635680 2 O pz 33 -0.401052 1 Ca pz 30 -0.355101 1 Ca pz 48 -0.290655 1 Ca dxz 63 0.271123 2 O py 32 0.174673 1 Ca py 29 0.161485 1 Ca py 60 -0.162265 2 O pz Vector 33 Occ=0.000000D+00 E= 2.119775D-01 MO Center= 1.5D+00, 5.6D-15, 2.4D-15, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 1.529165 2 O py 68 0.668786 2 O pz 63 -0.513760 2 O py 29 -0.432755 1 Ca py 47 -0.412232 1 Ca dxy 32 -0.371504 1 Ca py 64 -0.234381 2 O pz 30 -0.185374 1 Ca pz 48 -0.172974 1 Ca dxz 33 -0.164998 1 Ca pz Vector 34 Occ=0.000000D+00 E= 2.370853D-01 MO Center= 3.8D-01, 6.4D-15, 2.4D-15, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 3.493716 1 Ca s 65 -2.473013 2 O s 28 2.145194 1 Ca px 49 -0.804410 1 Ca dyy 51 -0.795750 1 Ca dzz 8 -0.638374 1 Ca s 62 0.637773 2 O px 6 0.599989 1 Ca s 5 -0.543337 1 Ca s 45 -0.527888 1 Ca dzz Vector 35 Occ=0.000000D+00 E= 2.881371D-01 MO Center= 2.1D-01, -8.9D-17, -3.3D-16, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 7.305521 2 O s 7 -4.683028 1 Ca s 28 -3.912312 1 Ca px 66 -3.610095 2 O px 61 -2.552965 2 O s 31 0.784044 1 Ca px 46 -0.757600 1 Ca dxx 57 0.358810 2 O s 62 0.313964 2 O px 78 0.271410 2 O dyy Vector 36 Occ=0.000000D+00 E= 4.612919D-01 MO Center= -5.7D-01, 8.9D-16, 1.6D-15, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 1.502110 1 Ca dyz 44 -0.949243 1 Ca dyz 38 -0.694350 1 Ca dyz 7 0.298822 1 Ca s 51 -0.243776 1 Ca dzz 43 -0.129916 1 Ca dyy 46 -0.100792 1 Ca dxx 65 0.090571 2 O s 8 -0.090107 1 Ca s 37 -0.071907 1 Ca dyy Vector 37 Occ=0.000000D+00 E= 4.629418D-01 MO Center= -5.7D-01, -7.2D-16, 6.4D-17, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.838821 1 Ca dzz 49 -0.666154 1 Ca dyy 43 0.508375 1 Ca dyy 45 -0.438279 1 Ca dzz 37 0.353339 1 Ca dyy 39 -0.340117 1 Ca dzz 50 0.277998 1 Ca dyz 7 -0.244841 1 Ca s 44 -0.174775 1 Ca dyz 38 -0.127821 1 Ca dyz Vector 38 Occ=0.000000D+00 E= 5.132896D-01 MO Center= -5.6D-01, -7.8D-16, 2.7D-15, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.903898 1 Ca dxz 42 -0.889917 1 Ca dxz 47 -0.708525 1 Ca dxy 36 -0.636067 1 Ca dxz 68 -0.550503 2 O pz 41 0.331196 1 Ca dxy 30 0.318973 1 Ca pz 35 0.236742 1 Ca dxy 67 0.204707 2 O py 64 -0.141128 2 O pz Vector 39 Occ=0.000000D+00 E= 5.218981D-01 MO Center= -5.4D-01, -1.1D-15, -2.5D-16, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 1.911436 1 Ca dxy 41 -0.876928 1 Ca dxy 48 0.711421 1 Ca dxz 35 -0.634643 1 Ca dxy 67 -0.545811 2 O py 29 0.334216 1 Ca py 42 -0.326369 1 Ca dxz 36 -0.236178 1 Ca dxz 68 -0.203289 2 O pz 63 -0.143632 2 O py Vector 40 Occ=0.000000D+00 E= 5.565576D-01 MO Center= -1.3D+00, -4.7D-15, -1.2D-15, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 4.394563 2 O s 28 -3.480466 1 Ca px 46 -3.260247 1 Ca dxx 66 -1.720256 2 O px 6 1.198362 1 Ca s 8 -0.997165 1 Ca s 61 0.993962 2 O s 43 -0.897584 1 Ca dyy 45 -0.900756 1 Ca dzz 5 -0.830693 1 Ca s Vector 41 Occ=0.000000D+00 E= 6.899844D-01 MO Center= -3.5D-01, 2.6D-14, 9.1D-15, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 27.569610 1 Ca s 49 -7.805776 1 Ca dyy 51 -7.787656 1 Ca dzz 46 -7.050350 1 Ca dxx 8 -6.296145 1 Ca s 6 5.175257 1 Ca s 5 -4.679598 1 Ca s 40 -3.885646 1 Ca dxx 43 -3.854011 1 Ca dyy 45 -3.860820 1 Ca dzz Vector 42 Occ=0.000000D+00 E= 7.679107D-01 MO Center= -5.5D-01, -2.8D-14, -8.9D-15, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.793845 1 Ca py 23 -1.187799 1 Ca py 29 -1.056270 1 Ca py 32 0.602100 1 Ca py 27 0.500383 1 Ca pz 24 -0.331299 1 Ca pz 30 -0.294599 1 Ca pz 17 -0.249802 1 Ca py 13 0.203611 1 Ca py 33 0.168447 1 Ca pz Vector 43 Occ=0.000000D+00 E= 7.681433D-01 MO Center= -5.6D-01, -7.3D-16, -2.6D-15, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.795978 1 Ca pz 24 -1.189451 1 Ca pz 30 -1.058081 1 Ca pz 33 0.597522 1 Ca pz 26 -0.501370 1 Ca py 23 0.332081 1 Ca py 29 0.295417 1 Ca py 18 -0.247769 1 Ca pz 14 0.204067 1 Ca pz 32 -0.166310 1 Ca py Vector 44 Occ=0.000000D+00 E= 9.324144D-01 MO Center= 3.9D-03, 1.7D-16, -6.0D-16, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 4.263713 2 O s 61 -2.090649 2 O s 25 -1.898906 1 Ca px 28 -1.624766 1 Ca px 46 -1.559442 1 Ca dxx 66 -1.517440 2 O px 7 -1.463689 1 Ca s 6 1.430301 1 Ca s 22 1.167256 1 Ca px 57 0.820750 2 O s Vector 45 Occ=0.000000D+00 E= 9.671218D-01 MO Center= 2.2D-01, -9.6D-18, -2.7D-15, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 5.265767 2 O s 6 -4.461765 1 Ca s 57 -1.854660 2 O s 5 1.422147 1 Ca s 43 1.419460 1 Ca dyy 45 1.417866 1 Ca dzz 65 -1.317632 2 O s 40 1.273497 1 Ca dxx 8 1.061727 1 Ca s 25 -1.046386 1 Ca px Vector 46 Occ=0.000000D+00 E= 1.000513D+00 MO Center= 5.2D-01, 1.8D-15, -2.5D-16, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.605728 1 Ca s 61 3.688116 2 O s 65 -2.769763 2 O s 5 -1.745351 1 Ca s 40 -1.693821 1 Ca dxx 43 -1.697265 1 Ca dyy 45 -1.697861 1 Ca dzz 57 -1.319564 2 O s 7 1.059284 1 Ca s 28 0.877882 1 Ca px Vector 47 Occ=0.000000D+00 E= 1.100714D+00 MO Center= 1.4D+00, -1.6D-16, 7.3D-17, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 1.590871 2 O py 59 -0.827194 2 O py 67 -0.818565 2 O py 64 0.555581 2 O pz 60 -0.287843 2 O pz 68 -0.285811 2 O pz 55 -0.247837 2 O py 26 -0.228413 1 Ca py 29 0.157245 1 Ca py 35 -0.141834 1 Ca dxy Vector 48 Occ=0.000000D+00 E= 1.107775D+00 MO Center= 1.4D+00, -6.1D-16, 3.3D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 1.570362 2 O pz 60 -0.866323 2 O pz 68 -0.806770 2 O pz 63 -0.547590 2 O py 59 0.303136 2 O py 67 0.281383 2 O py 56 -0.247370 2 O pz 27 -0.214217 1 Ca pz 30 0.151984 1 Ca pz 36 -0.138521 1 Ca dxz Vector 49 Occ=0.000000D+00 E= 1.260908D+00 MO Center= 1.2D+00, 5.4D-17, -9.6D-16, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 8.738074 1 Ca s 6 3.916201 1 Ca s 61 3.255135 2 O s 65 -2.533366 2 O s 5 -2.219547 1 Ca s 46 -2.106184 1 Ca dxx 40 -2.069410 1 Ca dxx 62 -2.001858 2 O px 49 -1.937856 1 Ca dyy 51 -1.930951 1 Ca dzz Vector 50 Occ=0.000000D+00 E= 1.552269D+00 MO Center= 1.4D+00, -4.6D-16, -6.1D-16, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 79 1.316377 2 O dyz 78 -0.570291 2 O dyy 80 0.568942 2 O dzz 50 -0.127380 1 Ca dyz 51 -0.055525 1 Ca dzz 49 0.054915 1 Ca dyy 38 0.027477 1 Ca dyz Vector 51 Occ=0.000000D+00 E= 1.564780D+00 MO Center= 1.4D+00, 4.3D-17, 4.9D-16, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 79 1.140353 2 O dyz 78 0.695729 2 O dyy 80 -0.621972 2 O dzz 6 -0.163709 1 Ca s 61 -0.122426 2 O s 50 -0.110175 1 Ca dyz 7 -0.100708 1 Ca s 51 0.086049 1 Ca dzz 5 0.073974 1 Ca s 43 0.067401 1 Ca dyy Vector 52 Occ=0.000000D+00 E= 1.592793D+00 MO Center= 1.3D+00, 2.4D-16, -3.0D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 1.391422 2 O dxz 76 -1.062168 2 O dxy 48 0.506104 1 Ca dxz 47 -0.390791 1 Ca dxy 36 0.315143 1 Ca dxz 42 -0.306268 1 Ca dxz 35 -0.240365 1 Ca dxy 41 0.233921 1 Ca dxy 68 -0.233268 2 O pz 27 0.212865 1 Ca pz Vector 53 Occ=0.000000D+00 E= 1.592991D+00 MO Center= 1.3D+00, 1.1D-15, 8.7D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.391588 2 O dxy 77 1.062163 2 O dxz 47 0.518720 1 Ca dxy 48 0.391480 1 Ca dxz 35 0.314703 1 Ca dxy 41 -0.306783 1 Ca dxy 36 0.240411 1 Ca dxz 67 -0.237637 2 O py 42 -0.234034 1 Ca dxz 26 0.215764 1 Ca py Vector 54 Occ=0.000000D+00 E= 1.819233D+00 MO Center= 4.8D-01, 2.8D-16, -1.3D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.665810 1 Ca s 65 2.175706 2 O s 7 -1.275534 1 Ca s 25 -1.144936 1 Ca px 28 -1.140848 1 Ca px 43 -1.109282 1 Ca dyy 45 -1.114478 1 Ca dzz 5 -1.042279 1 Ca s 46 -0.914768 1 Ca dxx 34 -0.876202 1 Ca dxx Vector 55 Occ=0.000000D+00 E= 2.108348D+00 MO Center= -5.7D-01, -3.2D-16, -4.4D-16, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 -2.283147 1 Ca dyz 38 2.084727 1 Ca dyz 50 0.718554 1 Ca dyz 45 -0.064433 1 Ca dzz 43 0.060496 1 Ca dyy 39 0.057188 1 Ca dzz 37 -0.056859 1 Ca dyy 79 -0.039718 2 O dyz 51 0.025866 1 Ca dzz Vector 56 Occ=0.000000D+00 E= 2.108849D+00 MO Center= -5.7D-01, 6.3D-16, 1.4D-16, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -1.144200 1 Ca dyy 45 1.139251 1 Ca dzz 37 1.042463 1 Ca dyy 39 -1.042044 1 Ca dzz 49 0.367755 1 Ca dyy 51 -0.351581 1 Ca dzz 44 -0.124865 1 Ca dyz 38 0.114010 1 Ca dyz 50 0.039275 1 Ca dyz 7 -0.032305 1 Ca s Vector 57 Occ=0.000000D+00 E= 2.178415D+00 MO Center= -4.6D-01, -2.6D-16, -3.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 2.175092 1 Ca dxz 36 -1.921715 1 Ca dxz 41 -0.814193 1 Ca dxy 48 -0.757759 1 Ca dxz 35 0.719341 1 Ca dxy 77 0.350912 2 O dxz 47 0.283670 1 Ca dxy 68 0.230093 2 O pz 76 -0.131315 2 O dxy 64 -0.127520 2 O pz Vector 58 Occ=0.000000D+00 E= 2.182048D+00 MO Center= -4.6D-01, -1.5D-15, 3.7D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.176954 1 Ca dxy 35 -1.920335 1 Ca dxy 42 0.814863 1 Ca dxz 47 -0.761969 1 Ca dxy 36 -0.718814 1 Ca dxz 76 0.350197 2 O dxy 48 -0.285195 1 Ca dxz 67 0.230061 2 O py 77 0.131123 2 O dxz 63 -0.127429 2 O py Vector 59 Occ=0.000000D+00 E= 2.581431D+00 MO Center= -1.4D-02, 2.2D-16, 1.8D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 2.699669 1 Ca s 61 2.428615 2 O s 40 -2.169698 1 Ca dxx 65 -1.660138 2 O s 62 -1.067117 2 O px 34 1.012342 1 Ca dxx 25 -0.995011 1 Ca px 28 0.891143 1 Ca px 6 0.848100 1 Ca s 80 -0.828696 2 O dzz Vector 60 Occ=0.000000D+00 E= 2.990922D+00 MO Center= 1.4D+00, 6.9D-17, 3.3D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 6.922540 2 O s 65 -2.301598 2 O s 78 -2.295624 2 O dyy 80 -2.298789 2 O dzz 75 -2.249265 2 O dxx 7 0.902712 1 Ca s 57 -0.727532 2 O s 66 0.459787 2 O px 53 -0.386542 2 O s 28 0.352335 1 Ca px Vector 61 Occ=0.000000D+00 E= 4.095183D+00 MO Center= -6.8D-01, 1.7D-15, 7.8D-14, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 25.015321 1 Ca s 5 -13.547596 1 Ca s 40 -6.235477 1 Ca dxx 43 -5.903649 1 Ca dyy 45 -5.903399 1 Ca dzz 7 2.971103 1 Ca s 37 -1.684622 1 Ca dyy 39 -1.684759 1 Ca dzz 4 1.580640 1 Ca s 34 -1.518018 1 Ca dxx Vector 62 Occ=0.000000D+00 E= 4.187878D+00 MO Center= -5.7D-01, 2.4D-14, -6.7D-14, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.337135 1 Ca pz 21 -2.011331 1 Ca pz 27 -1.173841 1 Ca pz 23 -0.867148 1 Ca py 20 0.746267 1 Ca py 14 0.595239 1 Ca pz 26 0.435528 1 Ca py 30 0.376795 1 Ca pz 13 -0.220852 1 Ca py 33 -0.202571 1 Ca pz Vector 63 Occ=0.000000D+00 E= 4.188978D+00 MO Center= -5.7D-01, -2.6D-14, -9.6D-15, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 2.337204 1 Ca py 20 -2.011260 1 Ca py 26 -1.173716 1 Ca py 24 0.867177 1 Ca pz 21 -0.746240 1 Ca pz 13 0.595164 1 Ca py 27 -0.435489 1 Ca pz 29 0.375893 1 Ca py 14 0.220824 1 Ca pz 32 -0.202391 1 Ca py Vector 64 Occ=0.000000D+00 E= 4.333339D+00 MO Center= -4.4D-01, -4.2D-16, -1.1D-15, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.250722 1 Ca s 5 -2.921104 1 Ca s 22 2.703608 1 Ca px 19 -2.163861 1 Ca px 25 -1.718393 1 Ca px 40 -1.457131 1 Ca dxx 43 -1.284778 1 Ca dyy 45 -1.284740 1 Ca dzz 65 0.837607 2 O s 12 0.623813 1 Ca px Vector 65 Occ=0.000000D+00 E= 5.098915D+00 MO Center= 1.4D+00, -2.2D-17, 1.2D-16, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.434453 2 O py 55 -1.204694 2 O py 63 -0.828831 2 O py 60 0.511512 2 O pz 56 -0.429360 2 O pz 67 0.337714 2 O py 64 -0.295653 2 O pz 68 0.120450 2 O pz 41 0.078711 1 Ca dxy 32 -0.057322 1 Ca py Vector 66 Occ=0.000000D+00 E= 5.106272D+00 MO Center= 1.4D+00, -1.7D-16, 4.1D-17, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.420524 2 O pz 56 -1.210111 2 O pz 64 -0.813540 2 O pz 59 -0.506183 2 O py 55 0.431430 2 O py 68 0.332100 2 O pz 63 0.289793 2 O py 67 -0.118314 2 O py 42 0.075996 1 Ca dxz 33 -0.056709 1 Ca pz Vector 67 Occ=0.000000D+00 E= 5.193861D+00 MO Center= 1.4D+00, 2.7D-16, -1.0D-16, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.816390 1 Ca s 58 1.612015 2 O px 54 -1.284752 2 O px 62 -1.151955 2 O px 61 0.984229 2 O s 66 0.608034 2 O px 46 -0.537993 1 Ca dxx 65 -0.509755 2 O s 6 -0.389954 1 Ca s 49 -0.389114 1 Ca dyy Vector 68 Occ=0.000000D+00 E= 6.808776D+00 MO Center= 1.4D+00, 8.3D-16, -1.8D-15, r^2= 2.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 1.626001 2 O dyz 79 -0.741702 2 O dyz 74 0.546138 2 O dzz 72 -0.528592 2 O dyy 80 -0.250603 2 O dzz 78 0.240356 2 O dyy 50 0.047144 1 Ca dyz Vector 69 Occ=0.000000D+00 E= 6.810262D+00 MO Center= 1.4D+00, -2.0D-15, -1.5D-15, r^2= 2.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 1.065508 2 O dyz 72 0.878920 2 O dyy 74 -0.738685 2 O dzz 79 -0.483022 2 O dyz 78 -0.407884 2 O dyy 80 0.326517 2 O dzz 6 0.191423 1 Ca s 69 -0.123300 2 O dxx 5 -0.096551 1 Ca s 40 -0.089289 1 Ca dxx Vector 70 Occ=0.000000D+00 E= 6.810688D+00 MO Center= 1.4D+00, 9.1D-16, 3.4D-15, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.839962 2 O dxy 76 -0.886893 2 O dxy 71 0.670954 2 O dxz 77 -0.323408 2 O dxz 47 -0.133200 1 Ca dxy 26 -0.093132 1 Ca py 23 0.090992 1 Ca py 41 -0.082091 1 Ca dxy 67 0.066101 2 O py 35 0.052620 1 Ca dxy Vector 71 Occ=0.000000D+00 E= 6.850748D+00 MO Center= 1.4D+00, -1.5D-16, 3.6D-16, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 1.839961 2 O dxz 77 -0.887362 2 O dxz 70 -0.670953 2 O dxy 76 0.323584 2 O dxy 48 -0.133276 1 Ca dxz 27 -0.092983 1 Ca pz 24 0.090583 1 Ca pz 42 -0.082144 1 Ca dxz 68 0.066013 2 O pz 36 0.052571 1 Ca dxz Vector 72 Occ=0.000000D+00 E= 7.063230D+00 MO Center= 1.4D+00, 1.1D-16, -6.0D-17, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.632920 1 Ca s 69 -1.145860 2 O dxx 5 -0.848123 1 Ca s 40 -0.773831 1 Ca dxx 61 0.723057 2 O s 74 0.658374 2 O dzz 75 0.559061 2 O dxx 80 -0.543513 2 O dzz 25 -0.495903 1 Ca px 72 0.491671 2 O dyy Vector 73 Occ=0.000000D+00 E= 1.687930D+01 MO Center= -4.6D-01, 1.5D-17, -1.8D-16, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 35.944768 1 Ca s 5 -9.826116 1 Ca s 40 -7.759140 1 Ca dxx 43 -7.631985 1 Ca dyy 45 -7.631998 1 Ca dzz 37 -6.894460 1 Ca dyy 39 -6.894440 1 Ca dzz 34 -6.839772 1 Ca dxx 3 -4.430766 1 Ca s 4 4.144339 1 Ca s Vector 74 Occ=0.000000D+00 E= 1.736113D+01 MO Center= 1.3D+00, -1.5D-17, -3.4D-17, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 8.021764 1 Ca s 57 7.808283 2 O s 61 4.799849 2 O s 69 -3.216360 2 O dxx 72 -3.206562 2 O dyy 74 -3.208921 2 O dzz 5 -2.523611 1 Ca s 78 -2.418375 2 O dyy 80 -2.417733 2 O dzz 75 -2.377908 2 O dxx Vector 75 Occ=0.000000D+00 E= 3.241199D+01 MO Center= -5.7D-01, 1.0D-16, -1.8D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 94.588466 1 Ca s 34 -27.668259 1 Ca dxx 37 -27.738112 1 Ca dyy 39 -27.738103 1 Ca dzz 40 -19.252803 1 Ca dxx 43 -19.080060 1 Ca dyy 45 -19.080060 1 Ca dzz 4 -5.384707 1 Ca s 3 -3.870501 1 Ca s 7 3.392374 1 Ca s Vector 76 Occ=0.000000D+00 E= 6.523442D+01 MO Center= 1.4D+00, 3.5D-18, -4.7D-18, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 5.280265 2 O s 61 4.468281 2 O s 53 -4.185929 2 O s 52 2.682601 2 O s 6 2.251471 1 Ca s 69 -2.183808 2 O dxx 72 -2.178389 2 O dyy 74 -2.178086 2 O dzz 78 -2.059218 2 O dyy 80 -2.059477 2 O dzz Vector 77 Occ=0.000000D+00 E= 1.089831D+02 MO Center= -5.7D-01, -6.7D-17, -2.8D-17, r^2= 3.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.049850 1 Ca py 13 -0.722777 1 Ca py 20 0.583615 1 Ca py 23 -0.420842 1 Ca py 11 0.387300 1 Ca pz 14 -0.266640 1 Ca pz 21 0.215301 1 Ca pz 26 0.183776 1 Ca py 24 -0.155253 1 Ca pz 27 0.067797 1 Ca pz Vector 78 Occ=0.000000D+00 E= 1.089833D+02 MO Center= -5.7D-01, 2.1D-17, -5.6D-17, r^2= 3.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.049850 1 Ca pz 14 -0.722773 1 Ca pz 21 0.583609 1 Ca pz 24 -0.420837 1 Ca pz 10 -0.387300 1 Ca py 13 0.266638 1 Ca py 20 -0.215299 1 Ca py 27 0.183776 1 Ca pz 23 0.155251 1 Ca py 26 -0.067797 1 Ca py Vector 79 Occ=0.000000D+00 E= 1.091042D+02 MO Center= -5.7D-01, 2.6D-18, 1.2D-18, 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 0.117241 1 Ca dyy 39 0.117240 1 Ca dzz Vector 80 Occ=0.000000D+00 E= 3.399651D+02 MO Center= -5.7D-01, 5.1D-18, 9.0D-18, r^2= 9.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 22.746026 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 Final MO vectors ---------------- global array: alpha evecs[1:80,1:80], handle: -995 1 2 3 4 5 6 ----------- ----------- ----------- ----------- ----------- ----------- 1 0.38434 0.00000 -0.12109 0.00000 -0.00000 -0.00001 2 0.68497 -0.00002 -0.34110 -0.00000 0.00000 0.00000 3 0.03342 -0.00015 0.52637 -0.00000 0.00000 0.00008 4 -0.01933 -0.00001 0.56998 -0.00000 -0.00000 0.00022 5 0.02131 -0.00036 0.09030 -0.00000 0.00000 0.00032 6 0.02671 0.00276 -0.09960 0.00000 -0.00000 -0.00260 7 -0.00207 0.00251 -0.00506 -0.00000 -0.00000 0.00113 8 0.00055 0.00054 0.00160 0.00000 0.00000 -0.00012 9 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.09633 10 0.00000 0.00000 -0.00000 -0.03339 0.09034 -0.00000 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0.00000 0.00000 -0.00685 0.00253 64 0.00000 0.00000 -0.00000 -0.00000 -0.00253 -0.00685 65 -0.02359 -1.40854 -0.51720 -1.38318 -0.00000 0.00000 66 0.12684 0.29977 0.28463 0.28204 0.00000 -0.00000 67 0.00000 0.00000 0.00000 -0.00000 0.00596 -0.00220 68 -0.00000 0.00000 0.00000 0.00000 0.00220 0.00596 69 0.73058 -3.21636 -0.05017 -2.18381 0.00000 0.00000 70 0.00000 0.00000 0.00000 0.00000 -0.00355 0.00131 71 0.00000 -0.00000 0.00000 -0.00000 -0.00131 -0.00355 72 0.74553 -3.20656 -0.04524 -2.17839 0.00000 0.00000 73 -0.00056 0.00201 -0.00002 -0.00026 -0.00000 0.00000 74 0.74619 -3.20892 -0.04521 -2.17809 0.00000 0.00000 75 0.58440 -2.37791 0.00625 -2.04162 0.00000 0.00000 76 -0.00000 -0.00000 -0.00000 -0.00000 0.01193 -0.00440 77 -0.00000 0.00000 0.00000 0.00000 0.00440 0.01193 78 0.47724 -2.41837 -0.13763 -2.05922 0.00000 0.00000 79 0.00019 -0.00055 0.00003 0.00022 0.00000 -0.00000 80 0.47701 -2.41773 -0.13767 -2.05948 0.00000 0.00000 79 80 ----------- ----------- 1 0.00025 1.45046 2 0.00325 -2.02890 3 0.02452 0.49258 4 0.00413 -2.73777 5 0.07349 2.48582 6 -0.51484 22.74603 7 0.10547 0.64897 8 -0.01065 -0.22036 9 1.11944 -0.00072 10 -0.00000 -0.00000 11 0.00000 -0.00000 12 -0.77385 0.00183 13 0.00000 -0.00000 14 -0.00000 -0.00000 15 0.00098 0.04431 16 -0.00273 0.00466 17 0.00000 0.00000 18 -0.00000 0.00000 19 0.63993 -0.00837 20 -0.00000 -0.00000 21 0.00000 -0.00000 22 -0.49443 0.02335 23 0.00000 0.00000 24 -0.00000 0.00000 25 0.26780 -0.03949 26 -0.00000 -0.00000 27 0.00000 -0.00000 28 0.05696 0.06154 29 0.00000 0.00000 30 -0.00000 0.00000 31 0.00197 -0.01461 32 -0.00000 -0.00000 33 0.00000 -0.00000 34 0.11151 -7.23118 35 0.00000 -0.00000 36 0.00000 -0.00000 37 0.11724 -7.24415 38 0.00000 -0.00000 39 0.11724 -7.24415 40 0.12352 -4.56783 41 -0.00000 0.00000 42 -0.00000 0.00000 43 0.11198 -4.53518 44 -0.00000 -0.00000 45 0.11199 -4.53518 46 0.08390 -0.09612 47 0.00000 0.00000 48 0.00000 0.00000 49 -0.00689 -0.10543 50 -0.00000 0.00000 51 -0.00689 -0.10543 52 -0.01239 0.00680 53 0.02626 -0.01714 54 -0.00169 -0.00045 55 -0.00000 -0.00000 56 0.00000 0.00000 57 -0.03952 0.01130 58 0.00224 0.00244 59 0.00000 0.00000 60 -0.00000 -0.00000 61 -0.07866 0.10194 62 0.05667 -0.04933 63 0.00000 0.00000 64 0.00000 0.00000 65 -0.16008 -0.10767 66 0.07045 0.05789 67 -0.00000 -0.00000 68 -0.00000 -0.00000 69 0.02226 -0.01345 70 0.00000 0.00000 71 0.00000 0.00000 72 0.01999 -0.01403 73 0.00000 -0.00000 74 0.01998 -0.01403 75 0.00272 -0.00468 76 -0.00000 0.00000 77 -0.00000 0.00000 78 0.02846 -0.03155 79 -0.00000 0.00000 80 0.02847 -0.03155 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 0.999 0.994 0.948 0.949 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 0.996 0.958 0.994 0.994 0.979 0.979 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 0.995 0.996 0.999 0.999 0.999 0.995 1.000 0.999 0.995 alpha 51 52 53 54 55 56 57 58 59 60 beta 50 52 53 54 55 56 57 58 59 60 overlap 0.999 0.956 0.956 0.998 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 68 71 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.970 0.993 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 0.977 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 = 0.00047489 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ 0.000000000000 0.000000000000 0.000000000000 0.000000000000 162.161754676929 0.000000000000 0.000000000000 0.000000000000 162.161754676929 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 -4.055081 -3.350686 -0.704395 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 -14.590753 -51.489617 -44.222130 81.120994 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 -10.919784 -5.653438 -5.266345 0.000000 2 0 1 1 -0.397343 -0.025432 -0.371910 0.000000 2 0 0 2 -9.985944 -5.592880 -4.393064 0.000000 Task times cpu: 16.7s wall: 16.9s 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-107950.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 0.48611145838996733 Task times cpu: 2.0s wall: 2.0s 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-107950.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 0.14438041695758094 Task times cpu: 1.9s wall: 2.0s 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-107950.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 0.47112802077573274 Task times cpu: 1.9s wall: 2.0s 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-107950.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 0.37178145525727885 Task times cpu: 1.9s wall: 2.0s NWChem Input Module ------------------- Summary of allocated global arrays ----------------------------------- No active global arrays GA Statistics for process 0 ------------------------------ create destroy get put acc scatter gather read&inc calls: 607 607 3617 2029 518 0 0 1387 number of processes/call 2.59e+00 2.00e+00 6.58e+00 0.00e+00 0.00e+00 bytes total: 5.01e+07 1.36e+07 1.91e+07 0.00e+00 0.00e+00 1.11e+04 bytes remote: 2.39e+07 4.02e+06 1.13e+07 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 1474096 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 51 current total bytes 0 0 maximum total bytes 80120 29325048 maximum total K-bytes 81 29326 maximum total M-bytes 1 30 CITATION -------- Please cite the following reference when publishing results obtained with NWChem: M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 AUTHORS ------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. Total times cpu: 24.5s wall: 25.0s # MYMACHINENAME: Eric Bylaska - arrow11.emsl.pnl.gov :MYMACHINENAME