argument 1 = /people/bylaska/Work/SNWC/tifany-162755-perm/tifany-162755.nw ============================== echo of input deck ============================== permanent_dir /people/bylaska/Work/SNWC/tifany-162755-perm scratch_dir /people/bylaska/Work/SNWC/tifany-162755-perm ######################### START NWCHEM INPUT DECK - NWJOB 783166 ######################## # # queue_nwchem_JobId: 62d419a1380322e895cd6596 # queue_nwchem_restart_count: 0 # #nwchem_input tifany-162755.nw #nwchem_output tifany-162755.out00 #nwchem_done tifany-162755.done # #mformula_off # #transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube # #permdir tifany-162755-perm #deletescratch yes #queuesave no # #machine econstance #cputime 23:00:00 #ncpus 48 #queue regular #account mq_bylaska # ######################### START NWCHEM INPUT DECK - NWJOB 162755 ######################## # # NWChemJobId: 62cf11bfb5f2cd3792090fc7 # # NWChem Input Generation (tnt_submit5) - The current time is Wed Jul 13 11:40:58 2022 # - adding tag homolumoresubmitjob:75129:homolumoresubmitjob osmiles:Cl[Sc]:osmiles to input deck. # # - pubchem_synonyms = [''] # # - queue_number = 162755 # - mformula = Cl1Sc1 # - name = /srv/arrows/Projects/Work/homolumo-75129.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{1} basisHZ{default} mult{2} property{mo_coefficients} # - smiles = Cl[Sc] # - csmiles = Cl[Sc] # - InChI = InChI=1S/ClH.Sc/h1H;/q;+1/p-1 # - InChIKey = TXKISLDZNJFQBN-UHFFFAOYSA-M # - pubchem_cid = # - pubchem_smiles = # - pubchem_iupac = # - pubchem_synonym0 = # - theory = dft # - pspw4 = False # - paw = False # - xc = b3lyp # - basis = 6-311++G(2d,2p) # - basisHZ = default # - theory_property = dft # - property_pspw4 = False # - property_paw = False # - xc_property = b3lyp # - 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 # - = # - 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 # # # # # # # # Sc ________________________ Cl # # # # # title "swnc: cb theory=dft xc=b3lyp formula=Cl1Sc1 charge=1 mult=2" # #vtag= homolumoresubmitjob:75129:homolumoresubmitjob osmiles:Cl[Sc]:osmiles echo start dft-b3lyp-162755 memory 1900 mb charge 1 geometry units angstroms print xyz noautosym noautoz Sc -0.988710 0.000000 0.000000 Cl 1.243992 0.000000 0.000000 end basis "ao basis" cartesian print Cl library 6-311++G(2d,2p) Sc library aug-cc-pVTZ end dft print "final vectors" direct noio grid nodisk mult 2 xc b3lyp iterations 5001 end unset scf:converged cosmo do_gasphase .true. rsolv 0.0 ifscrn 2 minbem 3 maxbem 3 radius 2.223000 1.750000 end task dft energy ignore ### Generating HOMO and LUMO Gaussian cube files ### dplot TITLE HOMO_Alpha_Orbital vectors dft-b3lyp-162755.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin alpha orbitals view 1 19 gaussian output homo-alpha.cube end task dplot dplot TITLE LUMO_Alpha_Orbital vectors dft-b3lyp-162755.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin alpha orbitals view 1 20 gaussian output lumo-alpha.cube end task dplot dplot TITLE HOMO_Beta_Orbital vectors dft-b3lyp-162755.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin beta orbitals view 1 18 gaussian output homo-beta.cube end task dplot dplot TITLE LUMO_Beta_Orbital vectors dft-b3lyp-162755.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin beta orbitals view 1 19 gaussian output lumo-beta.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 162755 ######################## # queue_name: nwchem :queue_name # label:tifany-162755.nw curdir=raspberry:/Projects/ForTifany/tifany-162755 :label # ARROWS_PASSWORD:05291999:ARROWS_PASSWORD #submit_machine:raspberry:submit_machine submit_dir:/media/Arrows/ForTifany/tifany-162755:submit_dir ######################### END NWCHEM INPUT DECK - NWJOB 783166 ######################## ================================================================================ Northwest Computational Chemistry Package (NWChem) 7.0.1 -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2020 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = node415.local program = /scratch/nwchem date = Mon Jul 18 00:15:15 2022 compiled = Thu_Jul_14_23:58:04_2022 source = /people/bylaska/nwchem-releases/nwchem nwchem branch = 7.0.0 nwchem revision = nwchem_on_git-4026-g569e87ce0e ga revision = 5.8.1 use scalapack = F input = /people/bylaska/Work/SNWC/tifany-162755-perm/tifany-162755.nw prefix = dft-b3lyp-162755. data base = /people/bylaska/Work/SNWC/tifany-162755-perm/dft-b3lyp-162755.db status = startup nproc = 48 time left = -1s Memory information ------------------ heap = 62259196 doubles = 475.0 Mbytes stack = 62259201 doubles = 475.0 Mbytes global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack) total = 249036797 doubles = 1900.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = /people/bylaska/Work/SNWC/tifany-162755-perm 0 scratch = /people/bylaska/Work/SNWC/tifany-162755-perm NWChem Input Module ------------------- swnc: cb theory=dft xc=b3lyp formula=Cl1Sc1 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 Sc 21.0000 -0.99884037 0.00000000 0.00000000 2 Cl 17.0000 1.23386163 0.00000000 0.00000000 Atomic Mass ----------- Sc 44.955920 Cl 34.968850 Effective nuclear repulsion energy (a.u.) 84.6132972035 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 XYZ format geometry ------------------- 2 geometry Sc -0.99884037 0.00000000 0.00000000 Cl 1.23386163 0.00000000 0.00000000 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 Cl | 1 Sc | 4.21919 | 2.23270 ------------------------------------------------------------------------------ number of included internuclear distances: 1 ============================================================================== library name resolved from: .nwchemrc library file name is: < /people/bylaska/nwchem-releases/nwchem/src/basis/libraries.bse/> Basis "ao basis" -> "" (spherical) ----- Cl (Chlorine) ------------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.05819000E+05 0.000738 1 S 1.58720000E+04 0.005718 1 S 3.61965000E+03 0.029495 1 S 1.03080000E+03 0.117286 1 S 3.39908000E+02 0.362949 1 S 1.24538000E+02 0.584149 2 S 1.24538000E+02 0.134177 2 S 4.95135000E+01 0.624250 2 S 2.08056000E+01 0.291756 3 S 6.58346000E+00 1.000000 4 S 2.56468000E+00 1.000000 5 S 5.59763000E-01 1.000000 6 S 1.83273000E-01 1.000000 7 P 5.89776000E+02 0.002391 7 P 1.39849000E+02 0.018504 7 P 4.51413000E+01 0.081377 7 P 1.68733000E+01 0.221552 7 P 6.74110000E+00 0.772569 8 P 6.74110000E+00 -1.572244 8 P 2.77152000E+00 0.992389 9 P 1.02387000E+00 1.000000 10 P 3.81368000E-01 1.000000 11 P 1.09437000E-01 1.000000 12 S 4.83000000E-02 1.000000 13 P 4.83000000E-02 1.000000 14 D 1.50000000E+00 1.000000 15 D 3.75000000E-01 1.000000 Sc (Scandium) ------------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 2.71527800E+06 0.000008 1 S 4.06598400E+05 0.000063 1 S 9.25300400E+04 0.000333 1 S 2.62079200E+04 0.001404 1 S 8.54942900E+03 0.005082 1 S 3.08597500E+03 0.016269 1 S 1.20317200E+03 0.046246 1 S 4.98486900E+02 0.113722 1 S 2.16736000E+02 0.225764 1 S 9.78747600E+01 0.310670 1 S 4.52043300E+01 0.219191 1 S 2.02118700E+01 0.072159 1 S 9.57475100E+00 0.118703 1 S 4.54034600E+00 0.122053 1 S 1.99568700E+00 0.021368 1 S 9.42215000E-01 -0.000536 1 S 4.17845000E-01 0.000244 1 S 9.57610000E-02 -0.000088 1 S 5.13510000E-02 0.000079 2 S 2.71527800E+06 -0.000005 2 S 4.06598400E+05 -0.000037 2 S 9.25300400E+04 -0.000193 2 S 2.62079200E+04 -0.000815 2 S 8.54942900E+03 -0.002956 2 S 3.08597500E+03 -0.009520 2 S 1.20317200E+03 -0.027469 2 S 4.98486900E+02 -0.069915 2 S 2.16736000E+02 -0.149925 2 S 9.78747600E+01 -0.245915 2 S 4.52043300E+01 -0.240129 2 S 2.02118700E+01 0.035680 2 S 9.57475100E+00 0.491502 2 S 4.54034600E+00 0.491138 2 S 1.99568700E+00 0.091206 2 S 9.42215000E-01 -0.005357 2 S 4.17845000E-01 0.000881 2 S 9.57610000E-02 -0.000761 2 S 5.13510000E-02 0.000634 3 S 2.71527800E+06 0.000001 3 S 4.06598400E+05 0.000007 3 S 9.25300400E+04 0.000037 3 S 2.62079200E+04 0.000158 3 S 8.54942900E+03 0.000574 3 S 3.08597500E+03 0.001859 3 S 1.20317200E+03 0.005433 3 S 4.98486900E+02 0.014254 3 S 2.16736000E+02 0.032461 3 S 9.78747600E+01 0.060035 3 S 4.52043300E+01 0.069161 3 S 2.02118700E+01 -0.021131 3 S 9.57475100E+00 -0.266683 3 S 4.54034600E+00 -0.436759 3 S 1.99568700E+00 0.064982 3 S 9.42215000E-01 0.700960 3 S 4.17845000E-01 0.451556 3 S 9.57610000E-02 0.030119 3 S 5.13510000E-02 -0.013295 4 S 2.71527800E+06 -0.000000 4 S 4.06598400E+05 -0.000003 4 S 9.25300400E+04 -0.000015 4 S 2.62079200E+04 -0.000067 4 S 8.54942900E+03 -0.000231 4 S 3.08597500E+03 -0.000796 4 S 1.20317200E+03 -0.002162 4 S 4.98486900E+02 -0.006206 4 S 2.16736000E+02 -0.012619 4 S 9.78747600E+01 -0.027395 4 S 4.52043300E+01 -0.023365 4 S 2.02118700E+01 -0.005735 4 S 9.57475100E+00 0.153603 4 S 4.54034600E+00 0.144710 4 S 1.99568700E+00 0.093597 4 S 9.42215000E-01 -0.868773 4 S 4.17845000E-01 0.021146 4 S 9.57610000E-02 2.275498 4 S 5.13510000E-02 -1.190770 5 S 2.71527800E+06 -0.000000 5 S 4.06598400E+05 -0.000002 5 S 9.25300400E+04 -0.000009 5 S 2.62079200E+04 -0.000038 5 S 8.54942900E+03 -0.000138 5 S 3.08597500E+03 -0.000447 5 S 1.20317200E+03 -0.001311 5 S 4.98486900E+02 -0.003430 5 S 2.16736000E+02 -0.007848 5 S 9.78747600E+01 -0.014472 5 S 4.52043300E+01 -0.016907 5 S 2.02118700E+01 0.005396 5 S 9.57475100E+00 0.066711 5 S 4.54034600E+00 0.117836 5 S 1.99568700E+00 -0.027381 5 S 9.42215000E-01 -0.226015 5 S 4.17845000E-01 -0.307354 5 S 9.57610000E-02 0.254405 5 S 5.13510000E-02 0.598159 6 S 2.71527800E+06 -0.000001 6 S 4.06598400E+05 -0.000005 6 S 9.25300400E+04 -0.000024 6 S 2.62079200E+04 -0.000109 6 S 8.54942900E+03 -0.000360 6 S 3.08597500E+03 -0.001311 6 S 1.20317200E+03 -0.003322 6 S 4.98486900E+02 -0.010375 6 S 2.16736000E+02 -0.018922 6 S 9.78747600E+01 -0.047553 6 S 4.52043300E+01 -0.029317 6 S 2.02118700E+01 -0.030901 6 S 9.57475100E+00 0.307460 6 S 4.54034600E+00 0.180310 6 S 1.99568700E+00 0.235818 6 S 9.42215000E-01 -2.388544 6 S 4.17845000E-01 2.329407 6 S 9.57610000E-02 0.991825 6 S 5.13510000E-02 -3.507240 7 S 2.38780000E-02 1.000000 8 S 1.11000000E-02 1.000000 9 P 1.05921900E+04 0.000045 9 P 2.50753300E+03 0.000401 9 P 8.14457100E+02 0.002302 9 P 3.11519500E+02 0.010037 9 P 1.31961700E+02 0.034954 9 P 5.99871800E+01 0.097909 9 P 2.86625000E+01 0.210680 9 P 1.41085100E+01 0.330093 9 P 7.10370600E+00 0.331027 9 P 3.60920000E+00 0.157960 9 P 1.77607000E+00 0.022099 9 P 8.54760000E-01 -0.001605 9 P 4.02239000E-01 -0.001326 9 P 1.54665000E-01 -0.000280 9 P 6.49450000E-02 0.000034 10 P 1.05921900E+04 -0.000015 10 P 2.50753300E+03 -0.000131 10 P 8.14457100E+02 -0.000757 10 P 3.11519500E+02 -0.003318 10 P 1.31961700E+02 -0.011706 10 P 5.99871800E+01 -0.033604 10 P 2.86625000E+01 -0.074879 10 P 1.41085100E+01 -0.122548 10 P 7.10370600E+00 -0.130276 10 P 3.60920000E+00 0.014596 10 P 1.77607000E+00 0.309184 10 P 8.54760000E-01 0.462998 10 P 4.02239000E-01 0.304957 10 P 1.54665000E-01 0.050878 10 P 6.49450000E-02 -0.004493 11 P 1.05921900E+04 0.000009 11 P 2.50753300E+03 0.000074 11 P 8.14457100E+02 0.000479 11 P 3.11519500E+02 0.001869 11 P 1.31961700E+02 0.007424 11 P 5.99871800E+01 0.018763 11 P 2.86625000E+01 0.048717 11 P 1.41085100E+01 0.065440 11 P 7.10370600E+00 0.107948 11 P 3.60920000E+00 -0.058713 11 P 1.77607000E+00 -0.170306 11 P 8.54760000E-01 -0.754977 11 P 4.02239000E-01 0.620117 11 P 1.54665000E-01 1.167548 11 P 6.49450000E-02 -1.009531 12 P 1.05921900E+04 0.000004 12 P 2.50753300E+03 0.000039 12 P 8.14457100E+02 0.000221 12 P 3.11519500E+02 0.000984 12 P 1.31961700E+02 0.003423 12 P 5.99871800E+01 0.009993 12 P 2.86625000E+01 0.021916 12 P 1.41085100E+01 0.037008 12 P 7.10370600E+00 0.037794 12 P 3.60920000E+00 -0.004379 12 P 1.77607000E+00 -0.110164 12 P 8.54760000E-01 -0.161017 12 P 4.02239000E-01 -0.182482 12 P 1.54665000E-01 0.388611 12 P 6.49450000E-02 0.691100 13 P 1.05921900E+04 -0.000004 13 P 2.50753300E+03 -0.000032 13 P 8.14457100E+02 -0.000185 13 P 3.11519500E+02 -0.000808 13 P 1.31961700E+02 -0.002870 13 P 5.99871800E+01 -0.008207 13 P 2.86625000E+01 -0.018473 13 P 1.41085100E+01 -0.030101 13 P 7.10370600E+00 -0.032943 13 P 3.60920000E+00 0.007958 13 P 1.77607000E+00 0.087993 13 P 8.54760000E-01 0.152377 13 P 4.02239000E-01 0.097170 13 P 1.54665000E-01 -0.256938 13 P 6.49450000E-02 -0.587815 14 P 2.63590000E-02 1.000000 15 P 1.06600000E-02 1.000000 16 D 5.05138000E+01 0.004266 16 D 1.47405000E+01 0.027708 16 D 5.19500000E+00 0.100001 16 D 2.02846000E+00 0.231581 16 D 8.04086000E-01 0.346033 16 D 3.07689000E-01 0.373374 16 D 1.11392000E-01 0.264288 17 D 5.05138000E+01 0.005859 17 D 1.47405000E+01 0.037323 17 D 5.19500000E+00 0.141924 17 D 2.02846000E+00 0.306896 17 D 8.04086000E-01 0.308189 17 D 3.07689000E-01 -0.760717 17 D 1.11392000E-01 -0.204775 18 D 5.05138000E+01 -0.004389 18 D 1.47405000E+01 -0.028363 18 D 5.19500000E+00 -0.105137 18 D 2.02846000E+00 -0.234854 18 D 8.04086000E-01 -0.324609 18 D 3.07689000E-01 -0.064289 18 D 1.11392000E-01 0.601749 19 D 3.73520000E-02 1.000000 20 D 1.24400000E-02 1.000000 21 F 7.26700000E-01 1.000000 22 F 1.66500000E-01 1.000000 23 F 4.06300000E-02 1.000000 24 G 4.18700000E-01 1.000000 25 G 9.47300000E-02 1.000000 Summary of "ao basis" -> "" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Cl 6-311++G(2d,2p) 15 35 7s6p2d Sc aug-cc-pVTZ 25 93 8s7p5d3f2g unset: warning: scf:converged is not in the database NWChem DFT Module ----------------- swnc: cb theory=dft xc=b3lyp formula=Cl1Sc1 charge=1 mult=2 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Cl 6-311++G(2d,2p) 15 35 7s6p2d Sc aug-cc-pVTZ 25 93 8s7p5d3f2g 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 solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 -1.88753460 0.00000000 0.00000000 2.223 2 2.33166039 0.00000000 0.00000000 1.750 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 = 81.255 angstrom**2 molecular volume = 55.849 angstrom**3 G(cav/disp) = 1.266 kcal/mol -lineq- algorithm = 0 -bem- low level = 3 -bem- from -octahedral- gaussian surface charge width = 4.50000 degree of switching = 1.00000 switching function tolerance = 0.00010 atomic radii = -------------- 1 21.000 2.223 2 17.000 1.750 ...... 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 : 37 Alpha electrons : 19 Beta electrons : 18 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: 128 number of shells: 40 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- Sc 1.60 112 16.0 590 Cl 1.00 88 14.0 590 Grid pruning is: on Number of quadrature shells: 200 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: -1219.21936275 Renormalizing density from 38.00 to 37 Non-variational initial energy ------------------------------ Total energy = -1198.685413 1-e energy = -1795.094555 2-e energy = 511.795845 HOMO = -0.418612 LUMO = -0.332264 Time after variat. SCF: 59.9 Time prior to 1st pass: 59.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62246476 Stack Space remaining (MW): 62.26 62258052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -1220.4601038682 -1.31D+03 3.76D-02 9.30D-01 67.1 3.68D-02 9.07D-01 d= 0,ls=0.5,diis 2 -1212.2528777512 8.21D+00 1.14D-02 1.19D+01 73.5 1.14D-02 1.37D+01 d= 0,ls=0.5,diis 3 -1215.1797434736 -2.93D+00 5.62D-03 8.13D+00 80.0 5.96D-03 1.05D+01 d= 0,ls=0.5,diis 4 -1216.8275829346 -1.65D+00 4.60D-03 6.50D+00 86.4 4.47D-03 8.25D+00 d= 0,ls=0.5,diis 5 -1217.9018443702 -1.07D+00 5.26D-03 4.73D+00 92.8 6.24D-03 5.81D+00 d= 0,ls=0.5,diis 6 -1219.9302475880 -2.03D+00 4.97D-03 9.29D-01 99.6 4.17D-03 9.82D-01 d= 0,ls=0.5,diis 7 -1220.4481868089 -5.18D-01 2.08D-03 5.31D-02 106.1 2.33D-03 5.19D-02 d= 0,ls=0.5,diis 8 -1220.5045636638 -5.64D-02 1.02D-03 1.00D-02 112.8 9.23D-04 7.85D-03 Resetting Diis d= 0,ls=0.5,diis 9 -1220.5174588864 -1.29D-02 4.79D-04 3.08D-03 119.4 3.31D-04 1.81D-03 d= 0,ls=0.5,diis 10 -1220.5214135577 -3.95D-03 3.37D-04 1.09D-03 126.0 3.02D-04 5.13D-04 d= 0,ls=0.5,diis 11 -1220.5227420445 -1.33D-03 4.15D-04 4.32D-04 132.3 3.93D-04 1.53D-04 d= 0,ls=0.5,diis 12 -1220.5232234111 -4.81D-04 2.75D-04 1.92D-04 138.7 2.84D-04 5.45D-05 d= 0,ls=0.5,diis 13 -1220.5234573143 -2.34D-04 1.09D-04 1.01D-04 145.1 3.93D-05 2.02D-05 d= 0,ls=0.5,diis 14 -1220.5236027110 -1.45D-04 9.41D-05 7.05D-05 151.5 1.61D-05 6.66D-06 d= 0,ls=0.5,diis 15 -1220.5237130349 -1.10D-04 8.01D-05 6.62D-05 158.0 3.28D-05 3.73D-06 d= 0,ls=0.5,diis 16 -1220.5237946679 -8.16D-05 6.05D-05 7.05D-05 164.4 4.11D-05 7.68D-06 d= 0,ls=0.5,diis 17 -1220.5238475199 -5.29D-05 4.50D-05 7.82D-05 171.2 1.13D-05 1.69D-05 d= 0,ls=0.5,diis 18 -1220.5238965218 -4.90D-05 3.44D-05 8.56D-05 177.6 1.30D-05 2.28D-05 d= 0,ls=0.5,diis 19 -1220.5239363233 -3.98D-05 2.97D-05 9.38D-05 184.0 2.20D-06 2.81D-05 d= 0,ls=0.5,diis 20 -1220.5239764980 -4.02D-05 5.05D-05 1.01D-04 190.4 3.85D-05 3.16D-05 d= 0,ls=0.5,diis 21 -1220.5240243831 -4.79D-05 3.64D-05 1.18D-04 197.0 2.56D-05 3.98D-05 d= 0,ls=0.5,diis 22 -1220.5240472919 -2.29D-05 2.95D-05 1.37D-04 203.6 7.58D-06 6.11D-05 d= 0,ls=0.5,diis 23 -1220.5240760432 -2.88D-05 2.59D-05 1.46D-04 210.0 3.39D-06 6.78D-05 d= 0,ls=0.5,diis 24 -1220.5241039441 -2.79D-05 2.13D-05 1.52D-04 216.5 7.60D-06 7.28D-05 d= 0,ls=0.5,diis 25 -1220.5241291012 -2.52D-05 2.33D-05 1.60D-04 222.9 3.40D-06 7.60D-05 d= 0,ls=0.5,diis 26 -1220.5241569468 -2.78D-05 2.11D-05 1.68D-04 229.9 1.67D-06 7.95D-05 d= 0,ls=0.5,diis 27 -1220.5241850444 -2.81D-05 2.21D-05 1.75D-04 236.4 2.69D-05 8.32D-05 d= 0,ls=0.5,diis 28 -1220.5241838955 1.15D-06 1.21D-05 1.81D-04 242.8 8.23D-06 9.44D-05 d= 0,ls=0.5,diis 29 -1220.5241800334 3.86D-06 3.35D-05 1.85D-04 249.3 2.35D-05 9.96D-05 d= 0,ls=0.5,diis 30 -1220.5241978608 -1.78D-05 2.17D-05 1.91D-04 255.7 6.97D-06 8.91D-05 d= 0,ls=0.5,diis 31 -1220.5242170246 -1.92D-05 1.21D-05 1.94D-04 262.2 4.19D-06 8.76D-05 d= 0,ls=0.5,diis 32 -1220.5242304110 -1.34D-05 9.95D-06 2.01D-04 268.7 4.49D-06 9.66D-05 d= 0,ls=0.5,diis 33 -1220.5242403140 -9.90D-06 5.08D-05 2.03D-04 275.1 1.90D-05 9.98D-05 d= 0,ls=0.5,diis 34 -1220.5242206874 1.96D-05 2.97D-05 2.13D-04 281.6 4.52D-06 1.33D-04 d= 0,ls=0.5,diis 35 -1220.5242110726 9.61D-06 2.72D-05 2.11D-04 288.0 1.13D-05 1.31D-04 d= 0,ls=0.5,diis 36 -1220.5241961420 1.49D-05 1.81D-04 2.12D-04 294.5 1.93D-04 1.31D-04 d= 0,ls=0.5,diis 37 -1220.5243039517 -1.08D-04 1.15D-04 1.77D-04 300.9 2.17D-05 1.28D-04 d= 0,ls=0.5,diis 38 -1220.5244131293 -1.09D-04 1.01D-04 1.78D-04 307.3 1.96D-04 1.06D-04 d= 0,ls=0.5,diis 39 -1220.5243982910 1.48D-05 3.13D-05 1.86D-04 313.8 1.45D-05 8.92D-05 d= 0,ls=0.5,diis 40 -1220.5243789207 1.94D-05 2.71D-05 1.94D-04 320.2 2.03D-05 1.03D-04 d= 0,ls=0.5,diis 41 -1220.5243817633 -2.84D-06 1.38D-04 1.90D-04 326.7 4.23D-05 9.04D-05 d= 0,ls=0.5,diis 42 -1220.5244603109 -7.85D-05 1.29D-04 1.75D-04 333.4 1.10D-04 3.92D-05 d= 0,ls=0.5,diis 43 -1220.5246091870 -1.49D-04 9.58D-05 1.66D-04 339.9 3.16D-05 1.75D-05 d= 0,ls=0.5,diis 44 -1220.5247574725 -1.48D-04 1.43D-04 1.76D-04 346.4 1.25D-04 1.66D-05 d= 0,ls=0.5,diis 45 -1220.5247173272 4.01D-05 6.61D-05 2.18D-04 352.8 1.89D-05 1.17D-04 d= 0,ls=0.5,diis 46 -1220.5246966571 2.07D-05 3.22D-05 2.30D-04 359.2 4.52D-06 1.45D-04 d= 0,ls=0.5,diis 47 -1220.5246937370 2.92D-06 9.27D-05 2.26D-04 365.7 5.03D-05 1.32D-04 d= 0,ls=0.5,diis 48 -1220.5246938719 -1.35D-07 7.53D-05 2.42D-04 372.1 1.76D-05 1.79D-04 d= 0,ls=0.5,diis 49 -1220.5247223537 -2.85D-05 7.53D-05 2.38D-04 378.6 2.59D-05 1.64D-04 d= 0,ls=0.5,diis 50 -1220.5247969032 -7.45D-05 1.09D-04 2.26D-04 385.0 3.15D-05 1.18D-04 d= 0,ls=0.5,diis 51 -1220.5247950461 1.86D-06 1.18D-04 2.51D-04 391.4 1.13D-04 1.80D-04 d= 0,ls=0.5,diis 52 -1220.5249283124 -1.33D-04 1.30D-04 2.42D-04 397.9 7.55D-05 1.38D-04 d= 0,ls=0.5,diis 53 -1220.5251228998 -1.95D-04 1.97D-04 2.36D-04 404.3 6.76D-05 8.62D-05 d= 0,ls=0.5,diis 54 -1220.5254157216 -2.93D-04 2.58D-04 2.39D-04 410.7 2.83D-04 1.57D-05 d= 0,ls=0.5,diis 55 -1220.5253868311 2.89D-05 2.26D-04 3.48D-04 417.2 7.98D-05 1.11D-04 d= 0,ls=0.5,diis 56 -1220.5255427629 -1.56D-04 1.90D-04 3.85D-04 423.6 1.46D-05 1.18D-04 d= 0,ls=0.5,diis 57 -1220.5256834884 -1.41D-04 1.09D-04 4.19D-04 430.0 5.13D-05 1.30D-04 d= 0,ls=0.5,diis 58 -1220.5256944008 -1.09D-05 8.44D-05 4.76D-04 436.5 4.34D-05 1.93D-04 d= 0,ls=0.5,diis 59 -1220.5257334161 -3.90D-05 1.01D-04 4.90D-04 442.9 3.18D-05 2.20D-04 d= 0,ls=0.5,diis 60 -1220.5257809508 -4.75D-05 1.15D-04 5.19D-04 449.3 1.12D-05 2.81D-04 d= 0,ls=0.5,diis 61 -1220.5258789192 -9.80D-05 2.35D-04 5.84D-04 455.8 1.53D-04 3.15D-04 d= 0,ls=0.5,diis 62 -1220.5263176359 -4.39D-04 3.31D-04 7.13D-04 462.3 2.60D-05 3.37D-04 d= 0,ls=0.5,diis 63 -1220.5272840386 -9.66D-04 5.28D-04 1.20D-03 468.7 1.84D-04 4.14D-04 d= 0,ls=0.5,diis 64 -1220.5301922443 -2.91D-03 8.27D-04 2.48D-03 475.1 3.55D-05 3.97D-04 d= 0,ls=0.5,diis 65 -1220.5376472925 -7.46D-03 1.28D-03 6.01D-03 481.6 2.42D-05 8.07D-04 d= 0,ls=0.5,diis 66 -1220.5550134683 -1.74D-02 1.80D-03 1.35D-02 488.0 1.26D-04 3.03D-03 d= 0,ls=0.5,diis 67 -1220.5843342281 -2.93D-02 2.05D-03 2.59D-02 494.4 5.10D-05 1.32D-02 d= 0,ls=0.5,diis 68 -1220.6119107102 -2.76D-02 1.89D-03 4.97D-02 500.8 1.92D-05 4.06D-02 d= 0,ls=0.5,diis 69 -1220.6243967771 -1.25D-02 1.52D-03 8.80D-02 507.4 7.04D-06 7.96D-02 d= 0,ls=0.5,diis 70 -1220.6254286086 -1.03D-03 1.13D-03 1.26D-01 513.8 1.42D-05 1.15D-01 d= 0,ls=0.5,diis 71 -1220.6223348635 3.09D-03 8.17D-04 1.53D-01 520.2 9.39D-06 1.40D-01 d= 0,ls=0.5,diis 72 -1220.6202438875 2.09D-03 5.82D-04 1.68D-01 526.6 3.20D-05 1.53D-01 d= 0,ls=0.5,diis 73 -1220.6198328311 4.11D-04 4.13D-04 1.74D-01 533.1 4.73D-05 1.59D-01 d= 0,ls=0.5,diis 74 -1220.6190499425 7.83D-04 2.91D-04 1.78D-01 539.6 6.59D-05 1.63D-01 d= 0,ls=0.5,diis 75 -1220.6200762192 -1.03D-03 3.29D-04 1.77D-01 546.1 2.79D-04 1.63D-01 d= 0,ls=0.5,diis 76 -1220.6286608354 -8.58D-03 1.53D-04 1.63D-01 552.5 5.02D-05 1.50D-01 d= 0,ls=0.5,diis 77 -1220.6320743649 -3.41D-03 5.73D-04 1.59D-01 558.9 5.45D-04 1.46D-01 d= 0,ls=0.5,diis 78 -1220.6565872309 -2.45D-02 1.54D-03 1.20D-01 565.3 1.38D-03 1.09D-01 d= 0,ls=0.5,diis 79 -1220.6963559440 -3.98D-02 9.30D-04 5.70D-02 571.8 8.49D-04 5.28D-02 d= 0,ls=0.5,diis 80 -1220.7222767011 -2.59D-02 6.89D-04 2.15D-02 578.2 6.64D-04 2.00D-02 d= 0,ls=0.5,diis 81 -1220.7355263572 -1.32D-02 3.20D-04 5.73D-03 584.7 2.86D-04 5.33D-03 d= 0,ls=0.5,diis 82 -1220.7390287444 -3.50D-03 2.10D-04 2.45D-03 591.1 1.97D-04 2.31D-03 d= 0,ls=0.5,diis 83 -1220.7405841328 -1.56D-03 1.37D-04 1.02D-03 597.6 1.27D-04 9.43D-04 d= 0,ls=0.5,diis 84 -1220.7412401763 -6.56D-04 8.87D-05 4.63D-04 604.0 8.03D-05 4.12D-04 d= 0,ls=0.5,diis 85 -1220.7415241646 -2.84D-04 6.32D-05 2.26D-04 610.5 5.54D-05 1.93D-04 d= 0,ls=0.5,diis 86 -1220.7416650695 -1.41D-04 4.81D-05 1.07D-04 616.9 3.58D-05 8.67D-05 d= 0,ls=0.5,diis 87 -1220.7417355325 -7.05D-05 3.67D-05 4.90D-05 624.5 2.29D-05 3.75D-05 d= 0,ls=0.5,diis 88 -1220.7417710150 -3.55D-05 3.14D-05 2.33D-05 630.9 1.78D-05 1.63D-05 d= 0,ls=0.5,diis 89 -1220.7417904014 -1.94D-05 2.68D-05 1.24D-05 637.4 1.31D-05 7.53D-06 d= 0,ls=0.5,diis 90 -1220.7418026902 -1.23D-05 2.73D-05 7.18D-06 645.0 1.62D-05 3.60D-06 d= 0,ls=0.5,diis 91 -1220.7418119720 -9.28D-06 2.30D-05 4.90D-06 651.5 4.66D-06 1.99D-06 d= 0,ls=0.5,diis 92 -1220.7418188489 -6.88D-06 3.85D-05 3.52D-06 657.9 3.72D-05 1.02D-06 d= 0,ls=0.5,diis 93 -1220.7418271154 -8.27D-06 3.62D-05 3.35D-06 664.4 2.28D-05 1.29D-06 d= 0,ls=0.5,diis 94 -1220.7418352546 -8.14D-06 3.62D-05 3.17D-06 670.8 1.59D-05 1.56D-06 d= 0,ls=0.5,diis 95 -1220.7418429102 -7.66D-06 3.49D-05 2.96D-06 708.1 1.12D-05 1.66D-06 d= 0,ls=0.5,diis 96 -1220.7418499120 -7.00D-06 4.02D-05 2.66D-06 714.5 2.16D-05 1.56D-06 d= 0,ls=0.5,diis 97 -1220.7418569984 -7.09D-06 3.35D-05 2.88D-06 720.9 2.33D-06 2.35D-06 d= 0,ls=0.5,diis 98 -1220.7418630612 -6.06D-06 6.05D-05 2.32D-06 727.3 5.26D-05 1.59D-06 d= 0,ls=0.5,diis 99 -1220.7418705823 -7.52D-06 6.78D-05 4.37D-06 735.0 4.05D-05 6.14D-06 d= 0,ls=0.5,diis 100 -1220.7418786366 -8.05D-06 5.19D-05 6.33D-06 741.5 2.99D-06 1.05D-05 d= 0,ls=0.5,diis 101 -1220.7418864681 -7.83D-06 5.27D-05 4.81D-06 747.9 1.74D-05 7.34D-06 d= 0,ls=0.5,diis 102 -1220.7418930221 -6.55D-06 5.65D-05 4.71D-06 754.3 2.40D-05 7.41D-06 d= 0,ls=0.5,diis 103 -1220.7418989840 -5.96D-06 5.62D-05 5.14D-06 760.8 1.73D-05 8.74D-06 d= 0,ls=0.5,diis 104 -1220.7419044988 -5.51D-06 4.73D-05 5.18D-06 767.3 3.76D-06 9.27D-06 d= 0,ls=0.5,diis 105 -1220.7419095655 -5.07D-06 4.88D-05 3.99D-06 773.7 1.59D-05 6.92D-06 d= 0,ls=0.5,diis 106 -1220.7419135393 -3.97D-06 5.57D-05 4.06D-06 780.1 2.71D-05 7.29D-06 d= 0,ls=0.5,diis 107 -1220.7419168931 -3.35D-06 4.75D-05 4.97D-06 786.5 4.95D-06 9.57D-06 d= 0,ls=0.5,diis 108 -1220.7419203552 -3.46D-06 4.05D-05 4.05D-06 793.0 1.48D-06 7.90D-06 d= 0,ls=0.5,diis 109 -1220.7419232074 -2.85D-06 3.54D-05 3.02D-06 799.4 1.97D-06 5.83D-06 d= 0,ls=0.5,diis 110 -1220.7419253687 -2.16D-06 3.06D-05 2.33D-06 805.9 2.58D-06 4.45D-06 d= 0,ls=0.5,diis 111 -1220.7419270877 -1.72D-06 2.80D-05 1.79D-06 812.5 3.80D-06 3.31D-06 d= 0,ls=0.5,diis 112 -1220.7419283760 -1.29D-06 2.07D-05 1.49D-06 820.1 1.16D-05 2.76D-06 d= 0,ls=0.5,diis 113 -1220.7419296042 -1.23D-06 1.58D-05 6.78D-07 826.6 1.10D-06 1.03D-06 d= 0,ls=0.5,diis 114 -1220.7419303699 -7.66D-07 1.26D-05 4.54D-07 833.1 4.71D-06 6.02D-07 d= 0,ls=0.5,diis 115 -1220.7419309220 -5.52D-07 9.17D-06 2.57D-07 839.5 3.42D-06 2.52D-07 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62245636 Stack Space remaining (MW): 62.26 62258052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.5,diis 1 -1220.8795746384 -1.38D-01 8.71D-04 5.59D-03 857.0 8.41D-04 4.96D-03 d= 0,ls=0.5,diis 2 -1220.8866973706 -7.12D-03 9.47D-04 1.76D-03 868.0 9.51D-04 1.47D-03 d= 0,ls=0.5,diis 3 -1220.8884617209 -1.76D-03 6.77D-04 4.02D-04 880.4 7.02D-04 3.08D-04 d= 0,ls=0.5,diis 4 -1220.8890237760 -5.62D-04 2.44D-04 1.48D-04 891.5 2.42D-04 1.10D-04 d= 0,ls=0.5,diis 5 -1220.8892421974 -2.18D-04 1.46D-04 6.17D-05 902.5 1.45D-04 4.59D-05 d= 0,ls=0.5,diis 6 -1220.8893311071 -8.89D-05 7.62D-05 2.32D-05 913.6 7.41D-05 1.66D-05 d= 0,ls=0.5,diis 7 -1220.8893651258 -3.40D-05 4.28D-05 9.39D-06 924.7 4.00D-05 6.55D-06 d= 0,ls=0.5,diis 8 -1220.8893779576 -1.28D-05 2.45D-05 4.12D-06 935.7 2.18D-05 2.80D-06 d= 0,ls=0.5,diis 9 -1220.8893832288 -5.27D-06 1.38D-05 1.69D-06 946.7 1.17D-05 1.11D-06 d= 0,ls=0.5,diis 10 -1220.8893853500 -2.12D-06 8.59D-06 7.51D-07 957.8 6.22D-06 4.72D-07 d= 0,ls=0.5,diis 11 -1220.8893862578 -9.08D-07 5.69D-06 3.43D-07 968.8 3.69D-06 2.05D-07 Total DFT energy = -1220.889386676464 One electron energy = -1830.835589545772 Coulomb energy = 599.836675604686 Exchange-Corr. energy = -67.195757988251 Nuclear repulsion energy = 84.613297203519 COSMO energy = -7.308011950647 Numeric. integr. density = 37.000000032099 Total iterative time = 919.7s COSMO solvation results ----------------------- gas phase energy = -1220.741931304197 sol phase energy = -1220.889386676464 (electrostatic) solvation energy = 0.147455372267 ( 92.53 kcal/mol) DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-1.617339D+02 MO Center= -1.0D+00, 1.4D-10, 5.5D-11, r^2= 2.0D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.971497 1 Sc s 2 -0.237305 1 Sc s Vector 2 Occ=1.000000D+00 E=-1.015322D+02 MO Center= 1.2D+00, 1.0D-10, 3.6D-11, r^2= 3.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.654070 2 Cl s 94 0.411610 2 Cl s Vector 3 Occ=1.000000D+00 E=-1.763091D+01 MO Center= -1.0D+00, 2.6D-07, 1.0D-07, r^2= 3.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.965412 1 Sc s 1 0.235376 1 Sc s 5 -0.078347 1 Sc s 21 0.062178 1 Sc px 18 0.054844 1 Sc px 6 -0.042109 1 Sc s 4 0.031217 1 Sc s 115 0.026090 2 Cl s Vector 4 Occ=1.000000D+00 E=-1.456011D+01 MO Center= -1.0D+00, -3.3D-08, -1.3D-08, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.999719 1 Sc px 21 0.131162 1 Sc px 18 0.128420 1 Sc px Vector 5 Occ=1.000000D+00 E=-1.455198D+01 MO Center= -1.0D+00, -1.0D-07, -1.5D-07, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.799257 1 Sc pz 10 0.600599 1 Sc py 23 0.088443 1 Sc pz 20 0.087195 1 Sc pz 22 0.066460 1 Sc py 19 0.065522 1 Sc py Vector 6 Occ=1.000000D+00 E=-1.455186D+01 MO Center= -1.0D+00, -8.4D-08, 8.1D-08, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.799257 1 Sc py 11 -0.600604 1 Sc pz 22 0.088377 1 Sc py 19 0.087132 1 Sc py 23 -0.066412 1 Sc pz 20 -0.065475 1 Sc pz Vector 7 Occ=1.000000D+00 E=-9.449579D+00 MO Center= 1.2D+00, 1.7D-08, 3.8D-09, r^2= 6.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 0.609910 2 Cl s 96 0.497675 2 Cl s 95 -0.326944 2 Cl s 94 -0.121784 2 Cl s 98 0.062250 2 Cl s 99 -0.038781 2 Cl s Vector 8 Occ=1.000000D+00 E=-7.208192D+00 MO Center= 1.2D+00, -1.6D-07, -6.0D-08, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 1.233670 2 Cl px 103 0.333571 2 Cl px 106 0.052469 2 Cl px Vector 9 Occ=1.000000D+00 E=-7.207000D+00 MO Center= 1.2D+00, 7.6D-08, 1.0D-07, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 0.984277 2 Cl pz 101 0.743776 2 Cl py 105 0.266090 2 Cl pz 104 0.201073 2 Cl py 108 0.042003 2 Cl pz 107 0.031740 2 Cl py Vector 10 Occ=1.000000D+00 E=-7.206995D+00 MO Center= 1.2D+00, 6.0D-08, -4.7D-08, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.984277 2 Cl py 102 -0.743776 2 Cl pz 104 0.266090 2 Cl py 105 -0.201073 2 Cl pz 107 0.042002 2 Cl py 108 -0.031739 2 Cl pz Vector 11 Occ=1.000000D+00 E=-2.128427D+00 MO Center= -1.0D+00, -9.0D-08, 1.7D-08, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.981613 1 Sc s 21 0.076647 1 Sc px 18 0.074215 1 Sc px 5 -0.043352 1 Sc s Vector 12 Occ=1.000000D+00 E=-1.328125D+00 MO Center= -9.8D-01, 1.9D-06, 7.6D-07, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.980499 1 Sc px 21 0.457179 1 Sc px 18 0.414121 1 Sc px 115 0.094633 2 Cl s 5 -0.080129 1 Sc s 7 -0.040172 1 Sc s 3 -0.036559 1 Sc s 98 0.031449 2 Cl s 99 0.030639 2 Cl s Vector 13 Occ=1.000000D+00 E=-1.324009D+00 MO Center= -1.0D+00, -1.5D-06, -1.9D-06, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.797501 1 Sc pz 13 0.599909 1 Sc py 23 0.234406 1 Sc pz 20 0.225936 1 Sc pz 22 0.176334 1 Sc py 19 0.169965 1 Sc py Vector 14 Occ=1.000000D+00 E=-1.323742D+00 MO Center= -1.0D+00, -1.2D-06, 9.2D-07, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.797496 1 Sc py 14 -0.599908 1 Sc pz 22 0.234826 1 Sc py 19 0.226471 1 Sc py 23 -0.176643 1 Sc pz 20 -0.170359 1 Sc pz Vector 15 Occ=1.000000D+00 E=-8.009713D-01 MO Center= 1.1D+00, 8.9D-06, 3.3D-06, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 0.613209 2 Cl s 99 0.611356 2 Cl s 97 -0.408141 2 Cl s 96 -0.221969 2 Cl s 12 -0.144018 1 Sc px 95 0.109156 2 Cl s 3 -0.089411 1 Sc s 115 0.062848 2 Cl s 5 -0.060719 1 Sc s 112 -0.052623 2 Cl px Vector 16 Occ=1.000000D+00 E=-3.672868D-01 MO Center= 1.1D+00, 8.6D-06, 3.2D-06, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 0.510275 2 Cl px 100 -0.332466 2 Cl px 112 0.299090 2 Cl px 106 0.248798 2 Cl px 34 -0.222780 1 Sc d 2 99 0.162157 2 Cl s 32 0.128478 1 Sc d 0 12 0.114800 1 Sc px 3 0.102748 1 Sc s 18 -0.085767 1 Sc px Vector 17 Occ=1.000000D+00 E=-3.398908D-01 MO Center= 1.1D+00, -5.5D-06, -1.6D-05, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 0.427673 2 Cl pz 110 0.322040 2 Cl py 114 0.277612 2 Cl pz 102 -0.266776 2 Cl pz 113 0.209043 2 Cl py 101 -0.200884 2 Cl py 108 0.198370 2 Cl pz 107 0.149374 2 Cl py 33 -0.125578 1 Sc d 1 30 0.094560 1 Sc d -2 Vector 18 Occ=1.000000D+00 E=-3.398632D-01 MO Center= 1.1D+00, -3.5D-06, 1.3D-05, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 0.427703 2 Cl py 111 -0.322062 2 Cl pz 113 0.277667 2 Cl py 101 -0.266792 2 Cl py 114 -0.209084 2 Cl pz 102 0.200896 2 Cl pz 107 0.198384 2 Cl py 108 -0.149384 2 Cl pz 30 0.125312 1 Sc d -2 33 0.094361 1 Sc d 1 Vector 19 Occ=1.000000D+00 E=-1.929600D-01 MO Center= -9.9D-01, 2.2D-04, 7.4D-05, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.939123 1 Sc d -1 32 0.230452 1 Sc d 0 34 0.143394 1 Sc d 2 41 -0.071969 1 Sc d -1 Vector 20 Occ=0.000000D+00 E=-9.431244D-02 MO Center= -9.4D-01, 3.7D-04, 1.5D-04, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.516548 1 Sc d 2 5 -0.304207 1 Sc s 7 -0.301184 1 Sc s 32 -0.302139 1 Sc d 0 4 -0.169517 1 Sc s 21 0.167228 1 Sc px 18 0.140399 1 Sc px 99 0.109094 2 Cl s 3 0.105861 1 Sc s 6 0.059351 1 Sc s Vector 21 Occ=0.000000D+00 E=-6.955886D-02 MO Center= -9.2D-01, -5.5D-04, -3.6D-04, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.792963 1 Sc d 1 30 -0.595300 1 Sc d -2 23 0.153369 1 Sc pz 20 0.139424 1 Sc pz 114 0.137410 2 Cl pz 22 0.115158 1 Sc py 111 0.109578 2 Cl pz 19 0.104685 1 Sc py 113 0.103155 2 Cl py 118 0.095933 2 Cl pz Vector 22 Occ=0.000000D+00 E=-6.912838D-02 MO Center= -9.2D-01, -5.5D-04, -5.2D-05, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.792951 1 Sc d -2 33 0.595313 1 Sc d 1 22 -0.152249 1 Sc py 19 -0.138978 1 Sc py 113 -0.137234 2 Cl py 23 0.114266 1 Sc pz 110 -0.109304 2 Cl py 20 0.104308 1 Sc pz 114 0.103032 2 Cl pz 117 -0.096163 2 Cl py Vector 23 Occ=0.000000D+00 E=-5.561271D-02 MO Center= -9.8D-01, 4.6D-04, 1.9D-04, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.809584 1 Sc d 0 34 0.467338 1 Sc d 2 31 -0.270228 1 Sc d -1 47 0.066930 1 Sc d 0 49 0.038608 1 Sc d 2 Vector 24 Occ=0.000000D+00 E=-4.121845D-02 MO Center= -1.7D+00, 6.5D-04, 2.2D-04, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.541294 1 Sc d 2 18 -0.487420 1 Sc px 5 0.425006 1 Sc s 7 0.319673 1 Sc s 21 -0.312047 1 Sc px 32 -0.312893 1 Sc d 0 115 -0.242544 2 Cl s 112 0.196304 2 Cl px 116 0.171421 2 Cl px 8 0.143357 1 Sc s Vector 25 Occ=0.000000D+00 E= 1.993829D-03 MO Center= 2.2D+00, -2.8D-02, 8.3D-03, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.712441 1 Sc s 115 -1.411729 2 Cl s 8 -1.351705 1 Sc s 21 -1.056080 1 Sc px 27 -0.876163 1 Sc px 18 -0.855163 1 Sc px 24 0.609464 1 Sc px 5 0.315610 1 Sc s 49 0.263620 1 Sc d 2 99 0.207241 2 Cl s Vector 26 Occ=0.000000D+00 E= 2.125588D-03 MO Center= -9.5D-01, 2.3D-02, -1.7D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.618547 1 Sc py 22 -0.483186 1 Sc py 29 -0.458974 1 Sc pz 23 0.358287 1 Sc pz 19 -0.199732 1 Sc py 20 0.148039 1 Sc pz 113 -0.094468 2 Cl py 110 -0.093278 2 Cl py 30 0.089564 1 Sc d -2 114 0.070083 2 Cl pz Vector 27 Occ=0.000000D+00 E= 2.497111D-03 MO Center= -9.3D-01, 7.2D-03, 9.9D-03, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 0.627787 1 Sc pz 23 -0.485706 1 Sc pz 28 0.465731 1 Sc py 22 -0.360846 1 Sc py 20 -0.204755 1 Sc pz 19 -0.152310 1 Sc py 114 -0.094010 2 Cl pz 111 -0.092869 2 Cl pz 33 -0.087643 1 Sc d 1 113 -0.069769 2 Cl py Vector 28 Occ=0.000000D+00 E= 1.624536D-02 MO Center= -3.8D+00, 1.8D-04, 2.0D-05, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.957794 1 Sc s 7 1.925285 1 Sc s 21 -1.016254 1 Sc px 18 -0.903426 1 Sc px 27 0.867882 1 Sc px 5 -0.544272 1 Sc s 24 -0.543452 1 Sc px 4 0.348722 1 Sc s 3 -0.288873 1 Sc s 6 -0.212326 1 Sc s Vector 29 Occ=0.000000D+00 E= 2.723691D-02 MO Center= 7.9D-01, -2.9D-03, 2.6D-03, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.736331 1 Sc d -2 25 -0.620143 1 Sc py 28 0.541014 1 Sc py 53 0.537794 1 Sc d 1 26 0.453027 1 Sc pz 29 -0.395316 1 Sc pz 19 -0.280664 1 Sc py 117 0.275580 2 Cl py 45 -0.237590 1 Sc d -2 20 0.205005 1 Sc pz Vector 30 Occ=0.000000D+00 E= 2.740285D-02 MO Center= 7.4D-01, -4.3D-03, -5.7D-03, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 0.743355 1 Sc d 1 26 0.604314 1 Sc pz 50 -0.542988 1 Sc d -2 29 -0.521634 1 Sc pz 25 0.441422 1 Sc py 28 -0.380944 1 Sc py 118 -0.271442 2 Cl pz 20 0.265621 1 Sc pz 48 -0.237985 1 Sc d 1 117 -0.198342 2 Cl py Vector 31 Occ=0.000000D+00 E= 2.829104D-02 MO Center= -9.3D-01, 6.8D-03, 2.8D-03, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.010056 1 Sc d -1 52 0.237237 1 Sc d 0 54 0.160808 1 Sc d 2 46 -0.096165 1 Sc d -1 41 0.062956 1 Sc d -1 70 0.032716 1 Sc f -2 21 0.027266 1 Sc px 18 0.025476 1 Sc px Vector 32 Occ=0.000000D+00 E= 3.065179D-02 MO Center= -2.2D+00, 3.8D-04, 3.7D-04, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 0.937661 1 Sc d 2 18 0.751234 1 Sc px 21 0.747157 1 Sc px 52 -0.548767 1 Sc d 0 24 0.465292 1 Sc px 27 -0.325558 1 Sc px 115 -0.252180 2 Cl s 8 0.105640 1 Sc s 99 -0.101131 2 Cl s 116 -0.086343 2 Cl px Vector 33 Occ=0.000000D+00 E= 3.111206D-02 MO Center= -9.2D-01, -6.2D-04, -2.8D-04, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 0.896374 1 Sc d 0 54 0.518303 1 Sc d 2 51 -0.292864 1 Sc d -1 47 -0.124865 1 Sc d 0 49 -0.072319 1 Sc d 2 32 -0.053561 1 Sc d 0 42 0.050130 1 Sc d 0 46 0.040679 1 Sc d -1 34 -0.030914 1 Sc d 2 73 -0.029610 1 Sc f 1 Vector 34 Occ=0.000000D+00 E= 3.386206D-02 MO Center= -2.8D+00, -8.8D-04, 1.4D-03, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.228120 1 Sc py 19 1.057362 1 Sc py 28 -1.030540 1 Sc py 22 0.940901 1 Sc py 26 -0.905917 1 Sc pz 20 -0.780116 1 Sc pz 29 0.760188 1 Sc pz 23 -0.694258 1 Sc pz 50 0.452286 1 Sc d -2 117 -0.348869 2 Cl py Vector 35 Occ=0.000000D+00 E= 3.412609D-02 MO Center= -2.8D+00, -1.1D-03, -2.0D-03, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.243252 1 Sc pz 20 1.073576 1 Sc pz 29 -1.036952 1 Sc pz 23 0.956348 1 Sc pz 25 0.917079 1 Sc py 19 0.791503 1 Sc py 28 -0.764878 1 Sc py 22 0.704938 1 Sc py 53 -0.441663 1 Sc d 1 118 -0.354955 2 Cl pz Vector 36 Occ=0.000000D+00 E= 4.743800D-02 MO Center= 2.3D+00, 6.1D-04, 2.1D-04, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 6.095814 1 Sc s 115 -5.977722 2 Cl s 24 4.494527 1 Sc px 21 -3.535992 1 Sc px 18 -2.492762 1 Sc px 8 -2.029959 1 Sc s 27 -1.658564 1 Sc px 49 1.420754 1 Sc d 2 116 0.854159 2 Cl px 47 -0.820466 1 Sc d 0 Vector 37 Occ=0.000000D+00 E= 1.023764D-01 MO Center= -7.7D-01, -9.0D-04, -4.0D-04, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 2.875681 1 Sc s 21 -2.321983 1 Sc px 18 -1.806974 1 Sc px 5 -1.750279 1 Sc s 115 -1.057451 2 Cl s 46 -1.049614 1 Sc d -1 8 -1.035362 1 Sc s 3 -0.694774 1 Sc s 51 0.593132 1 Sc d -1 4 0.401508 1 Sc s Vector 38 Occ=0.000000D+00 E= 1.025543D-01 MO Center= -2.3D+00, 5.8D-04, 4.9D-05, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 5.849530 1 Sc s 21 -4.791245 1 Sc px 18 -3.738019 1 Sc px 5 -3.489995 1 Sc s 115 -2.208051 2 Cl s 8 -2.101661 1 Sc s 3 -1.383020 1 Sc s 4 0.802669 1 Sc s 6 -0.704513 1 Sc s 49 0.567641 1 Sc d 2 Vector 39 Occ=0.000000D+00 E= 1.071342D-01 MO Center= 1.1D+00, 6.8D-04, -6.3D-04, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 3.064454 1 Sc py 19 2.300632 1 Sc py 23 -2.299678 1 Sc pz 20 -1.726547 1 Sc pz 25 0.787194 1 Sc py 117 0.741025 2 Cl py 26 -0.590752 1 Sc pz 118 -0.555993 2 Cl pz 45 0.549814 1 Sc d -2 50 -0.497582 1 Sc d -2 Vector 40 Occ=0.000000D+00 E= 1.072154D-01 MO Center= 1.1D+00, 9.3D-04, 1.2D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 3.049731 1 Sc pz 20 2.288565 1 Sc pz 22 2.288977 1 Sc py 19 1.717695 1 Sc py 26 0.775244 1 Sc pz 118 0.750273 2 Cl pz 25 0.581866 1 Sc py 117 0.563008 2 Cl py 48 -0.545727 1 Sc d 1 53 0.498025 1 Sc d 1 Vector 41 Occ=0.000000D+00 E= 1.109893D-01 MO Center= -2.7D-02, 4.0D-05, 4.6D-05, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.943944 1 Sc d 0 49 0.546155 1 Sc d 2 52 -0.509188 1 Sc d 0 73 -0.388784 1 Sc f 1 32 -0.304024 1 Sc d 0 46 -0.303924 1 Sc d -1 75 -0.301479 1 Sc f 3 54 -0.296299 1 Sc d 2 34 -0.176824 1 Sc d 2 51 0.164180 1 Sc d -1 Vector 42 Occ=0.000000D+00 E= 1.129499D-01 MO Center= 1.3D+00, 1.3D-04, 2.6D-05, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 4.270481 1 Sc px 18 3.682955 1 Sc px 116 -2.553161 2 Cl px 5 -2.127455 1 Sc s 3 -1.029268 1 Sc s 112 0.813191 2 Cl px 24 0.737612 1 Sc px 54 0.640761 1 Sc d 2 8 0.585531 1 Sc s 115 0.479557 2 Cl s Vector 43 Occ=0.000000D+00 E= 1.265147D-01 MO Center= -1.1D+00, 1.5D-04, 4.6D-05, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 3.563515 2 Cl s 24 -2.514072 1 Sc px 49 -2.053996 1 Sc d 2 7 -1.995732 1 Sc s 47 1.185124 1 Sc d 0 21 1.038539 1 Sc px 18 1.009359 1 Sc px 116 0.867255 2 Cl px 54 0.314553 1 Sc d 2 5 -0.308757 1 Sc s Vector 44 Occ=0.000000D+00 E= 1.295700D-01 MO Center= -2.4D+00, 1.1D-02, -1.1D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 4.668900 1 Sc py 19 3.625602 1 Sc py 23 -3.138342 1 Sc pz 20 -2.436692 1 Sc pz 45 -1.107560 1 Sc d -2 25 0.993642 1 Sc py 48 -0.742166 1 Sc d 1 26 -0.669751 1 Sc pz 117 0.539911 2 Cl py 28 -0.505847 1 Sc py Vector 45 Occ=0.000000D+00 E= 1.300393D-01 MO Center= -2.4D+00, 2.6D-02, 3.1D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 4.694693 1 Sc pz 20 3.646443 1 Sc pz 22 3.146795 1 Sc py 19 2.444386 1 Sc py 48 1.114411 1 Sc d 1 26 0.989331 1 Sc pz 45 -0.749419 1 Sc d -2 25 0.660654 1 Sc py 118 0.551884 2 Cl pz 29 -0.505320 1 Sc pz Vector 46 Occ=0.000000D+00 E= 1.312045D-01 MO Center= -1.6D+00, -4.0D-02, -2.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.867036 1 Sc f -2 46 -0.534141 1 Sc d -1 51 0.254585 1 Sc d -1 73 -0.186328 1 Sc f 1 47 -0.158453 1 Sc d 0 75 -0.154231 1 Sc f 3 23 0.134713 1 Sc pz 31 0.124995 1 Sc d -1 20 0.104553 1 Sc pz 115 -0.094678 2 Cl s Vector 47 Occ=0.000000D+00 E= 1.369646D-01 MO Center= 1.5D-01, 5.9D-04, -3.6D-05, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 2.759618 1 Sc py 25 2.447476 1 Sc py 117 -2.390117 2 Cl py 23 -2.093262 1 Sc pz 19 2.010460 1 Sc py 26 -1.860902 1 Sc pz 118 1.819574 2 Cl pz 20 -1.524712 1 Sc pz 45 1.204163 1 Sc d -2 48 0.918099 1 Sc d 1 Vector 48 Occ=0.000000D+00 E= 1.371944D-01 MO Center= 1.6D-01, 8.6D-04, 5.4D-04, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 2.749303 1 Sc pz 26 2.455708 1 Sc pz 118 -2.404257 2 Cl pz 22 2.099437 1 Sc py 20 2.002122 1 Sc pz 25 1.870496 1 Sc py 117 -1.828902 2 Cl py 19 1.529136 1 Sc py 48 -1.217436 1 Sc d 1 45 0.924683 1 Sc d -2 Vector 49 Occ=0.000000D+00 E= 1.407835D-01 MO Center= -1.8D+00, 4.8D-03, 1.6D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.643874 1 Sc d 0 73 0.630367 1 Sc f 1 75 0.488786 1 Sc f 3 49 0.373596 1 Sc d 2 52 -0.297519 1 Sc d 0 70 0.222149 1 Sc f -2 46 -0.207451 1 Sc d -1 32 -0.189378 1 Sc d 0 54 -0.172374 1 Sc d 2 34 -0.109756 1 Sc d 2 Vector 50 Occ=0.000000D+00 E= 1.457314D-01 MO Center= -9.6D-01, -1.9D-03, 1.5D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.922263 1 Sc f -1 74 -0.282496 1 Sc f 2 72 -0.241343 1 Sc f 0 118 0.232388 2 Cl pz 117 0.188486 2 Cl py 69 0.175916 1 Sc f -3 26 -0.167118 1 Sc pz 25 -0.132607 1 Sc py 48 0.100281 1 Sc d 1 45 -0.084508 1 Sc d -2 Vector 51 Occ=0.000000D+00 E= 1.461285D-01 MO Center= -9.5D-01, -1.8D-03, -2.6D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.699365 1 Sc f 0 74 0.626294 1 Sc f 2 71 0.373797 1 Sc f -1 117 0.281383 2 Cl py 118 -0.214400 2 Cl pz 25 -0.211425 1 Sc py 26 0.157422 1 Sc pz 45 -0.123861 1 Sc d -2 48 -0.096259 1 Sc d 1 28 0.038660 1 Sc py Vector 52 Occ=0.000000D+00 E= 1.538508D-01 MO Center= -3.8D-01, 1.6D-05, -3.4D-05, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 13.980132 2 Cl s 7 -9.528567 1 Sc s 24 -8.155233 1 Sc px 21 4.503810 1 Sc px 49 -3.451293 1 Sc d 2 18 3.021034 1 Sc px 47 1.992545 1 Sc d 0 5 -1.661347 1 Sc s 75 1.565181 1 Sc f 3 8 1.260822 1 Sc s Vector 53 Occ=0.000000D+00 E= 1.808193D-01 MO Center= -7.8D-01, -9.8D-05, -5.9D-05, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 4.237149 2 Cl py 22 3.653375 1 Sc py 118 -3.320872 2 Cl pz 19 2.883070 1 Sc py 23 -2.860443 1 Sc pz 45 -2.591214 1 Sc d -2 25 -2.300105 1 Sc py 20 -2.257459 1 Sc pz 48 -2.030249 1 Sc d 1 26 1.803698 1 Sc pz Vector 54 Occ=0.000000D+00 E= 1.811324D-01 MO Center= -8.0D-01, -6.4D-05, 1.5D-05, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.228979 2 Cl pz 23 3.645528 1 Sc pz 117 3.314527 2 Cl py 20 2.877362 1 Sc pz 22 2.860059 1 Sc py 48 2.584176 1 Sc d 1 26 -2.297821 1 Sc pz 19 2.257341 1 Sc py 45 -2.025935 1 Sc d -2 25 -1.800046 1 Sc py Vector 55 Occ=0.000000D+00 E= 2.020042D-01 MO Center= -6.2D-02, -9.1D-05, -4.2D-05, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 3.363586 2 Cl px 5 2.558777 1 Sc s 115 -1.876843 2 Cl s 3 1.528863 1 Sc s 99 1.398968 2 Cl s 49 -1.321947 1 Sc d 2 75 1.277627 1 Sc f 3 73 -0.990213 1 Sc f 1 47 0.762932 1 Sc d 0 8 -0.651829 1 Sc s Vector 56 Occ=0.000000D+00 E= 2.630970D-01 MO Center= -2.0D-01, -1.2D-05, 1.0D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 15.632213 1 Sc px 115 15.570426 2 Cl s 18 10.649639 1 Sc px 7 -9.667402 1 Sc s 24 -5.766229 1 Sc px 49 -3.838617 1 Sc d 2 5 -3.471850 1 Sc s 47 2.215918 1 Sc d 0 112 -1.762187 2 Cl px 3 -1.699425 1 Sc s Vector 57 Occ=0.000000D+00 E= 3.291004D-01 MO Center= -1.5D-01, -2.3D-04, -8.3D-05, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.875901 1 Sc d -1 46 -0.621683 1 Sc d -1 86 0.491754 1 Sc g -3 31 0.422076 1 Sc d -1 125 0.340895 2 Cl d -1 36 0.284679 1 Sc d -1 70 -0.259145 1 Sc f -2 51 0.219910 1 Sc d -1 63 0.218126 1 Sc f -2 42 0.212052 1 Sc d 0 Vector 58 Occ=0.000000D+00 E= 3.381199D-01 MO Center= -1.0D-01, 1.9D-04, 7.3D-05, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.597707 1 Sc d 0 47 -0.432681 1 Sc d 0 93 0.368817 1 Sc g 4 44 0.345166 1 Sc d 2 126 0.322368 2 Cl d 0 89 -0.311242 1 Sc g 0 91 0.278862 1 Sc g 2 32 0.260011 1 Sc d 0 49 -0.248657 1 Sc d 2 73 0.226405 1 Sc f 1 Vector 59 Occ=0.000000D+00 E= 3.633821D-01 MO Center= -3.6D-01, 6.8D-04, -8.8D-04, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 2.827954 1 Sc py 19 2.463066 1 Sc py 23 -2.160129 1 Sc pz 117 1.899374 2 Cl py 20 -1.881447 1 Sc pz 45 -1.476345 1 Sc d -2 118 -1.450599 2 Cl pz 40 1.270722 1 Sc d -2 48 -1.127514 1 Sc d 1 43 0.970641 1 Sc d 1 Vector 60 Occ=0.000000D+00 E= 3.634526D-01 MO Center= -3.6D-01, 8.5D-04, 1.4D-03, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 2.826442 1 Sc pz 20 2.461373 1 Sc pz 22 2.158148 1 Sc py 118 1.899479 2 Cl pz 19 1.879300 1 Sc py 48 1.474837 1 Sc d 1 117 1.451090 2 Cl py 43 -1.270470 1 Sc d 1 45 -1.126645 1 Sc d -2 40 0.970451 1 Sc d -2 Vector 61 Occ=0.000000D+00 E= 3.749696D-01 MO Center= -1.1D+00, -1.5D-03, -5.0D-04, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.416359 1 Sc d -1 46 -0.779097 1 Sc d -1 31 0.692780 1 Sc d -1 36 0.439999 1 Sc d -1 86 -0.412010 1 Sc g -3 42 0.327161 1 Sc d 0 51 0.264732 1 Sc d -1 44 0.223513 1 Sc d 2 5 -0.201956 1 Sc s 47 -0.174053 1 Sc d 0 Vector 62 Occ=0.000000D+00 E= 3.873540D-01 MO Center= 1.6D-01, 4.3D-05, 1.6D-05, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 9.484441 1 Sc s 4 -4.430213 1 Sc s 115 -3.919876 2 Cl s 3 3.689227 1 Sc s 21 -3.393335 1 Sc px 18 -3.371682 1 Sc px 6 2.815705 1 Sc s 116 2.587941 2 Cl px 112 -2.023790 2 Cl px 7 -1.723396 1 Sc s Vector 63 Occ=0.000000D+00 E= 4.046003D-01 MO Center= -1.0D+00, 3.5D-04, 1.6D-04, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.325386 1 Sc d 0 44 0.764376 1 Sc d 2 47 -0.694613 1 Sc d 0 32 0.605457 1 Sc d 0 41 -0.428443 1 Sc d -1 37 0.425593 1 Sc d 0 49 -0.401672 1 Sc d 2 34 0.348992 1 Sc d 2 93 -0.248602 1 Sc g 4 39 0.245531 1 Sc d 2 Vector 64 Occ=0.000000D+00 E= 4.090491D-01 MO Center= -1.8D-01, -3.2D-04, -9.6D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 15.243495 1 Sc px 18 14.845649 1 Sc px 5 3.584350 1 Sc s 7 -2.984896 1 Sc s 116 -2.151671 2 Cl px 112 1.972592 2 Cl px 4 -1.857330 1 Sc s 3 1.402737 1 Sc s 8 1.183621 1 Sc s 6 1.120517 1 Sc s Vector 65 Occ=0.000000D+00 E= 4.197056D-01 MO Center= 2.5D-01, 1.1D-04, -2.7D-04, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 6.514565 1 Sc py 19 6.384697 1 Sc py 23 -4.991912 1 Sc pz 20 -4.892173 1 Sc pz 113 -1.794823 2 Cl py 114 1.372970 2 Cl pz 117 1.177309 2 Cl py 118 -0.900444 2 Cl pz 85 0.494237 1 Sc g -4 110 0.410280 2 Cl py Vector 66 Occ=0.000000D+00 E= 4.198617D-01 MO Center= 2.5D-01, 1.6D-04, 3.5D-04, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 6.531752 1 Sc pz 20 6.400543 1 Sc pz 22 5.009153 1 Sc py 19 4.907907 1 Sc py 114 -1.794024 2 Cl pz 113 -1.371828 2 Cl py 118 1.179051 2 Cl pz 117 0.902328 2 Cl py 92 -0.414205 1 Sc g 3 111 0.411186 2 Cl pz Vector 67 Occ=0.000000D+00 E= 4.319435D-01 MO Center= -9.8D-01, -3.4D-05, -8.3D-05, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 2.231855 1 Sc pz 20 2.144583 1 Sc pz 22 1.776352 1 Sc py 19 1.708729 1 Sc py 87 0.840592 1 Sc g -2 85 0.374863 1 Sc g -4 90 0.283241 1 Sc g 1 92 0.226054 1 Sc g 3 114 -0.217554 2 Cl pz 113 -0.184479 2 Cl py Vector 68 Occ=0.000000D+00 E= 4.323251D-01 MO Center= -9.8D-01, -3.2D-05, 5.3D-05, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 2.345031 1 Sc py 19 2.251250 1 Sc py 23 -1.852129 1 Sc pz 20 -1.779876 1 Sc pz 92 -0.654079 1 Sc g 3 90 -0.646455 1 Sc g 1 87 0.311571 1 Sc g -2 113 -0.216177 2 Cl py 85 0.183979 1 Sc g -4 114 0.182302 2 Cl pz Vector 69 Occ=0.000000D+00 E= 4.420655D-01 MO Center= -1.0D+00, -2.8D-05, -7.6D-06, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.806156 1 Sc g -1 89 0.382122 1 Sc g 0 91 0.338529 1 Sc g 2 86 0.305775 1 Sc g -3 93 0.061634 1 Sc g 4 21 0.033567 1 Sc px 18 0.030110 1 Sc px Vector 70 Occ=0.000000D+00 E= 4.508435D-01 MO Center= -1.0D+00, 4.6D-05, 4.0D-05, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 2.601942 1 Sc s 18 1.868368 1 Sc px 21 1.514277 1 Sc px 115 -1.354431 2 Cl s 3 1.053571 1 Sc s 4 -1.034403 1 Sc s 6 0.669432 1 Sc s 24 0.636767 1 Sc px 89 0.623259 1 Sc g 0 91 0.548620 1 Sc g 2 Vector 71 Occ=0.000000D+00 E= 4.630412D-01 MO Center= -1.9D+00, -2.1D-05, 1.5D-05, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.954643 1 Sc s 115 -5.923102 2 Cl s 24 2.575859 1 Sc px 3 2.440543 1 Sc s 18 2.026226 1 Sc px 4 -1.995821 1 Sc s 44 1.620992 1 Sc d 2 7 1.413115 1 Sc s 6 1.275298 1 Sc s 99 -1.137652 2 Cl s Vector 72 Occ=0.000000D+00 E= 4.750345D-01 MO Center= -1.0D+00, 2.3D-05, -4.6D-05, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 18.566163 1 Sc py 19 17.211209 1 Sc py 23 -13.853724 1 Sc pz 20 -12.843028 1 Sc pz 113 1.429847 2 Cl py 114 -1.066096 2 Cl pz 25 1.029673 1 Sc py 16 0.931071 1 Sc py 26 -0.769044 1 Sc pz 17 -0.694719 1 Sc pz Vector 73 Occ=0.000000D+00 E= 4.753160D-01 MO Center= -1.0D+00, -4.5D-05, -2.7D-05, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 18.531841 1 Sc pz 20 17.176677 1 Sc pz 22 13.829148 1 Sc py 19 12.818407 1 Sc py 114 1.431439 2 Cl pz 113 1.067864 2 Cl py 26 1.025279 1 Sc pz 17 0.929600 1 Sc pz 25 0.766701 1 Sc py 16 0.693681 1 Sc py Vector 74 Occ=0.000000D+00 E= 4.848584D-01 MO Center= -1.5D+00, 4.3D-04, -4.7D-04, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 6.619859 1 Sc py 22 6.644518 1 Sc py 20 -4.988641 1 Sc pz 23 -5.009756 1 Sc pz 117 -1.235543 2 Cl py 25 1.227349 1 Sc py 26 -0.920932 1 Sc pz 118 0.924949 2 Cl pz 69 0.613334 1 Sc f -3 40 0.591535 1 Sc d -2 Vector 75 Occ=0.000000D+00 E= 4.852083D-01 MO Center= -1.5D+00, 5.3D-04, 8.0D-04, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 6.694847 1 Sc pz 23 6.724300 1 Sc pz 19 5.035241 1 Sc py 22 5.059138 1 Sc py 26 1.232121 1 Sc pz 118 -1.235363 2 Cl pz 25 0.923679 1 Sc py 117 -0.924391 2 Cl py 43 -0.589316 1 Sc d 1 48 -0.530476 1 Sc d 1 Vector 76 Occ=0.000000D+00 E= 4.971235D-01 MO Center= -1.2D+00, -1.1D-03, -3.4D-04, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.800119 1 Sc f -2 86 -0.494417 1 Sc g -3 70 -0.315537 1 Sc f -2 125 0.265005 2 Cl d -1 88 0.188110 1 Sc g -1 41 -0.184685 1 Sc d -1 66 -0.179486 1 Sc f 1 68 -0.126028 1 Sc f 3 93 -0.122384 1 Sc g 4 21 0.113450 1 Sc px Vector 77 Occ=0.000000D+00 E= 5.047741D-01 MO Center= -1.5D+00, -5.6D-04, -2.3D-04, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 4.823863 1 Sc px 18 4.400949 1 Sc px 5 3.242983 1 Sc s 7 -2.512417 1 Sc s 99 2.283805 2 Cl s 116 2.281365 2 Cl px 49 -1.632777 1 Sc d 2 3 1.622886 1 Sc s 24 -1.468862 1 Sc px 93 -1.069297 1 Sc g 4 Vector 78 Occ=0.000000D+00 E= 5.152944D-01 MO Center= -1.3D+00, 2.5D-04, 9.2D-05, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.613270 1 Sc f 1 68 0.475211 1 Sc f 3 93 0.364861 1 Sc g 4 89 -0.309254 1 Sc g 0 91 0.276228 1 Sc g 2 126 -0.247234 2 Cl d 0 73 -0.235319 1 Sc f 1 63 0.212477 1 Sc f -2 42 0.206134 1 Sc d 0 75 -0.181798 1 Sc f 3 Vector 79 Occ=0.000000D+00 E= 5.410309D-01 MO Center= -1.0D+00, -1.3D-04, 1.2D-04, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.966512 1 Sc pz 23 0.945087 1 Sc pz 64 -0.945561 1 Sc f -1 19 0.738758 1 Sc py 22 0.717573 1 Sc py 71 0.303399 1 Sc f -1 65 0.293937 1 Sc f 0 62 -0.274828 1 Sc f -3 118 -0.250034 2 Cl pz 117 -0.202677 2 Cl py Vector 80 Occ=0.000000D+00 E= 5.415284D-01 MO Center= -1.0D+00, -1.4D-04, -2.1D-04, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.920253 1 Sc py 22 0.892608 1 Sc py 65 -0.796143 1 Sc f 0 20 -0.703055 1 Sc pz 23 -0.677045 1 Sc pz 67 -0.578576 1 Sc f 2 64 -0.323273 1 Sc f -1 72 0.311610 1 Sc f 0 117 -0.259739 2 Cl py 118 0.210878 2 Cl pz Vector 81 Occ=0.000000D+00 E= 5.775808D-01 MO Center= 2.0D-01, -4.7D-06, -1.8D-05, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 5.089579 1 Sc py 19 4.725055 1 Sc py 23 -3.932390 1 Sc pz 20 -3.650813 1 Sc pz 117 2.429101 2 Cl py 118 -1.877929 2 Cl pz 45 -1.194641 1 Sc d -2 113 -1.044424 2 Cl py 25 -0.956634 1 Sc py 48 -0.923512 1 Sc d 1 Vector 82 Occ=0.000000D+00 E= 5.777849D-01 MO Center= 1.9D-01, -4.8D-06, -4.1D-06, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 5.102358 1 Sc pz 20 4.736594 1 Sc pz 22 3.943724 1 Sc py 19 3.661010 1 Sc py 118 2.428766 2 Cl pz 117 1.877736 2 Cl py 48 1.195688 1 Sc d 1 114 -1.042029 2 Cl pz 26 -0.955881 1 Sc pz 45 -0.924409 1 Sc d -2 Vector 83 Occ=0.000000D+00 E= 6.602281D-01 MO Center= 3.1D-01, -4.8D-05, -1.7D-05, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.790277 2 Cl d -1 63 -0.612146 1 Sc f -2 86 -0.507806 1 Sc g -3 41 -0.210164 1 Sc d -1 120 0.195195 2 Cl d -1 88 0.191883 1 Sc g -1 126 0.188376 2 Cl d 0 66 0.132504 1 Sc f 1 31 -0.128950 1 Sc d -1 128 0.106627 2 Cl d 2 Vector 84 Occ=0.000000D+00 E= 6.673543D-01 MO Center= 2.6D-01, 3.0D-05, 1.8D-05, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.671461 2 Cl d 0 66 0.508307 1 Sc f 1 68 0.393676 1 Sc f 3 128 0.387412 2 Cl d 2 93 -0.354046 1 Sc g 4 89 0.299498 1 Sc g 0 91 -0.267461 1 Sc g 2 125 -0.212340 2 Cl d -1 42 -0.177339 1 Sc d 0 63 0.176165 1 Sc f -2 Vector 85 Occ=0.000000D+00 E= 6.732310D-01 MO Center= 1.6D+00, -6.2D-06, -2.0D-06, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 24.669645 1 Sc px 115 23.236716 2 Cl s 5 -16.188601 1 Sc s 18 15.958013 1 Sc px 7 -8.057487 1 Sc s 3 -7.569902 1 Sc s 24 -6.889952 1 Sc px 112 -4.800143 2 Cl px 4 3.628896 1 Sc s 49 -3.634952 1 Sc d 2 Vector 86 Occ=0.000000D+00 E= 7.352108D-01 MO Center= -1.3D-01, -1.1D-05, -2.7D-06, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 40.854532 1 Sc px 18 35.099040 1 Sc px 115 15.029783 2 Cl s 5 -14.253087 1 Sc s 3 -5.980612 1 Sc s 4 5.090564 1 Sc s 7 -4.251361 1 Sc s 24 -3.915201 1 Sc px 6 -3.361217 1 Sc s 49 -2.986024 1 Sc d 2 Vector 87 Occ=0.000000D+00 E= 8.999329D-01 MO Center= 9.9D-02, 2.2D-05, -3.4D-05, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 1.839179 2 Cl py 22 1.307428 1 Sc py 114 -1.297482 2 Cl pz 40 -1.262751 1 Sc d -2 62 -1.051990 1 Sc f -3 30 -0.961314 1 Sc d -2 23 -0.921708 1 Sc pz 43 -0.890840 1 Sc d 1 124 -0.802576 2 Cl d -2 33 -0.678183 1 Sc d 1 Vector 88 Occ=0.000000D+00 E= 9.000026D-01 MO Center= 9.8D-02, 2.3D-05, 4.5D-05, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.839112 2 Cl pz 23 1.307688 1 Sc pz 113 1.297490 2 Cl py 43 1.262720 1 Sc d 1 33 0.961317 1 Sc d 1 22 0.922797 1 Sc py 40 -0.890840 1 Sc d -2 67 -0.855457 1 Sc f 2 127 0.802485 2 Cl d 1 62 -0.743858 1 Sc f -3 Vector 89 Occ=0.000000D+00 E= 9.408932D-01 MO Center= -2.5D-01, -5.8D-05, -1.7D-05, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 21.675603 1 Sc px 18 14.738330 1 Sc px 115 14.330159 2 Cl s 5 -13.307454 1 Sc s 3 -5.557977 1 Sc s 7 -4.443844 1 Sc s 24 -4.248459 1 Sc px 4 3.880725 1 Sc s 44 -2.767325 1 Sc d 2 99 2.760633 2 Cl s Vector 90 Occ=0.000000D+00 E= 1.302171D+00 MO Center= -1.0D+00, -3.5D-05, -1.6D-05, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.909279 1 Sc d -1 41 1.575396 1 Sc d -1 31 0.973244 1 Sc d -1 37 0.467990 1 Sc d 0 46 -0.463653 1 Sc d -1 42 0.376728 1 Sc d 0 39 0.286816 1 Sc d 2 44 0.253405 1 Sc d 2 32 0.229602 1 Sc d 0 34 0.161765 1 Sc d 2 Vector 91 Occ=0.000000D+00 E= 1.316418D+00 MO Center= 5.0D-01, 9.0D-05, 3.7D-05, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 -15.183973 2 Cl s 5 15.042079 1 Sc s 21 -13.498403 1 Sc px 99 -8.804407 2 Cl s 3 6.637212 1 Sc s 112 4.590375 2 Cl px 44 4.500483 1 Sc d 2 24 4.378944 1 Sc px 7 4.157070 1 Sc s 34 3.748483 1 Sc d 2 Vector 92 Occ=0.000000D+00 E= 1.337672D+00 MO Center= -1.1D+00, 7.8D-06, -7.5D-05, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.643282 1 Sc d 1 43 1.438402 1 Sc d 1 35 -1.231598 1 Sc d -2 40 -1.078049 1 Sc d -2 33 0.915116 1 Sc d 1 30 -0.685859 1 Sc d -2 48 -0.440551 1 Sc d 1 114 0.362357 2 Cl pz 45 0.330186 1 Sc d -2 118 -0.320083 2 Cl pz Vector 93 Occ=0.000000D+00 E= 1.337957D+00 MO Center= -1.1D+00, 2.6D-05, 8.9D-05, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.643144 1 Sc d -2 40 1.438062 1 Sc d -2 38 1.231551 1 Sc d 1 43 1.077839 1 Sc d 1 30 0.915039 1 Sc d -2 33 0.685829 1 Sc d 1 45 -0.440416 1 Sc d -2 113 -0.362306 2 Cl py 48 -0.330094 1 Sc d 1 117 0.320019 2 Cl py Vector 94 Occ=0.000000D+00 E= 1.344475D+00 MO Center= -1.0D+00, -9.6D-05, -3.9D-05, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.647147 1 Sc d 0 42 1.343653 1 Sc d 0 39 0.950750 1 Sc d 2 32 0.843092 1 Sc d 0 44 0.775160 1 Sc d 2 36 -0.546400 1 Sc d -1 34 0.486254 1 Sc d 2 41 -0.445470 1 Sc d -1 47 -0.392261 1 Sc d 0 31 -0.279597 1 Sc d -1 Vector 95 Occ=0.000000D+00 E= 1.475291D+00 MO Center= -3.1D-01, -2.4D-05, -8.2D-06, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 2.024770 2 Cl s 5 -1.526552 1 Sc s 21 1.404759 1 Sc px 39 1.370722 1 Sc d 2 112 -1.349774 2 Cl px 98 -1.053890 2 Cl s 115 0.812398 2 Cl s 116 0.798830 2 Cl px 37 -0.792103 1 Sc d 0 3 -0.739640 1 Sc s Vector 96 Occ=0.000000D+00 E= 1.620308D+00 MO Center= -1.0D+00, -1.0D-04, -1.1D-04, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 37.716541 1 Sc pz 20 37.353912 1 Sc pz 22 36.956930 1 Sc py 19 36.601582 1 Sc py 26 0.549159 1 Sc pz 25 0.538097 1 Sc py 17 -0.277299 1 Sc pz 16 -0.271745 1 Sc py 118 0.225799 2 Cl pz 117 0.221263 2 Cl py Vector 97 Occ=0.000000D+00 E= 1.620335D+00 MO Center= -1.0D+00, -5.2D-05, 5.1D-05, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 37.714229 1 Sc py 19 37.351538 1 Sc py 23 -36.955688 1 Sc pz 20 -36.600309 1 Sc pz 25 0.549105 1 Sc py 26 -0.538065 1 Sc pz 16 -0.277425 1 Sc py 17 0.271813 1 Sc pz 117 0.225808 2 Cl py 118 -0.221261 2 Cl pz Vector 98 Occ=0.000000D+00 E= 1.653212D+00 MO Center= -1.7D+00, 2.0D-04, 7.3D-05, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 53.305685 1 Sc px 18 51.393750 1 Sc px 115 4.622518 2 Cl s 5 3.549323 1 Sc s 7 -3.448149 1 Sc s 6 3.371174 1 Sc s 4 -2.218282 1 Sc s 3 1.164945 1 Sc s 49 -0.842826 1 Sc d 2 116 -0.756449 2 Cl px Vector 99 Occ=0.000000D+00 E= 1.767311D+00 MO Center= -9.9D-01, -7.2D-06, -2.8D-06, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 0.926901 1 Sc g -3 79 -0.349489 1 Sc g -1 86 -0.199169 1 Sc g -3 84 0.186321 1 Sc g 4 80 -0.158640 1 Sc g 0 82 0.140111 1 Sc g 2 88 0.075078 1 Sc g -1 120 -0.064744 2 Cl d -1 93 -0.040009 1 Sc g 4 89 0.034115 1 Sc g 0 Vector 100 Occ=0.000000D+00 E= 1.784830D+00 MO Center= -9.9D-01, 4.6D-05, 1.7D-05, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.657027 1 Sc g 4 82 0.551364 1 Sc g 2 80 -0.473586 1 Sc g 0 79 0.241524 1 Sc g -1 77 -0.205404 1 Sc g -3 93 -0.141209 1 Sc g 4 91 -0.119428 1 Sc g 2 89 0.100370 1 Sc g 0 121 -0.056655 2 Cl d 0 88 -0.054336 1 Sc g -1 Vector 101 Occ=0.000000D+00 E= 1.785724D+00 MO Center= -1.0D+00, 2.5D-05, 1.1D-05, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 79 0.790386 1 Sc g -1 80 0.493120 1 Sc g 0 77 0.351690 1 Sc g -3 82 0.266446 1 Sc g 2 88 -0.183719 1 Sc g -1 89 -0.112785 1 Sc g 0 21 -0.087762 1 Sc px 18 -0.081235 1 Sc px 86 -0.080805 1 Sc g -3 91 -0.063285 1 Sc g 2 Vector 102 Occ=0.000000D+00 E= 1.788127D+00 MO Center= -1.0D+00, -2.4D-05, 9.3D-06, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 0.917923 1 Sc g -2 20 -0.721388 1 Sc pz 23 -0.724170 1 Sc pz 19 -0.545477 1 Sc py 22 -0.547558 1 Sc py 83 0.324948 1 Sc g 3 76 0.285403 1 Sc g -4 87 -0.212156 1 Sc g -2 81 0.185621 1 Sc g 1 92 -0.074884 1 Sc g 3 Vector 103 Occ=0.000000D+00 E= 1.788169D+00 MO Center= -1.0D+00, -2.8D-05, -3.0D-05, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.758279 1 Sc g 3 19 0.730687 1 Sc py 22 0.733446 1 Sc py 81 0.590658 1 Sc g 1 20 -0.552912 1 Sc pz 23 -0.554977 1 Sc pz 78 -0.370002 1 Sc g -2 92 -0.175146 1 Sc g 3 90 -0.136867 1 Sc g 1 87 0.085418 1 Sc g -2 Vector 104 Occ=0.000000D+00 E= 1.789706D+00 MO Center= -9.9D-01, 2.1D-06, 8.3D-07, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 5.153226 1 Sc px 18 4.600357 1 Sc px 5 -2.543608 1 Sc s 115 1.426477 2 Cl s 6 -1.049696 1 Sc s 3 -1.042356 1 Sc s 4 0.979778 1 Sc s 80 0.616693 1 Sc g 0 82 0.615094 1 Sc g 2 79 -0.504614 1 Sc g -1 Vector 105 Occ=0.000000D+00 E= 1.829453D+00 MO Center= -5.1D-01, -5.2D-05, -1.9D-05, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 39.072056 1 Sc px 18 35.354683 1 Sc px 5 -18.786666 1 Sc s 115 10.110019 2 Cl s 6 -8.034428 1 Sc s 3 -7.663891 1 Sc s 4 7.338525 1 Sc s 24 -2.591817 1 Sc px 116 -2.309819 2 Cl px 49 -1.577105 1 Sc d 2 Vector 106 Occ=0.000000D+00 E= 1.869778D+00 MO Center= -6.8D-01, -1.1D-05, 1.9D-05, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 5.647142 1 Sc pz 20 5.615006 1 Sc pz 22 4.272467 1 Sc py 19 4.248149 1 Sc py 81 0.618005 1 Sc g 1 76 0.593284 1 Sc g -4 118 0.562539 2 Cl pz 83 -0.499249 1 Sc g 3 117 0.425604 2 Cl py 108 -0.335373 2 Cl pz Vector 107 Occ=0.000000D+00 E= 1.869878D+00 MO Center= -6.8D-01, -1.4D-05, -2.8D-05, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 5.641054 1 Sc py 19 5.609013 1 Sc py 23 -4.267838 1 Sc pz 20 -4.243597 1 Sc pz 76 0.754712 1 Sc g -4 117 0.562547 2 Cl py 81 -0.510380 1 Sc g 1 118 -0.425611 2 Cl pz 107 -0.335453 2 Cl py 45 -0.328570 1 Sc d -2 Vector 108 Occ=0.000000D+00 E= 2.005995D+00 MO Center= -9.8D-01, -1.9D-05, -7.4D-06, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.018436 1 Sc f -2 63 -0.411275 1 Sc f -2 59 -0.232110 1 Sc f 1 61 -0.178065 1 Sc f 3 70 0.106653 1 Sc f -2 66 0.094077 1 Sc f 1 120 0.074160 2 Cl d -1 68 0.071573 1 Sc f 3 Vector 109 Occ=0.000000D+00 E= 2.012134D+00 MO Center= -9.9D-01, 4.6D-06, 7.2D-06, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.238159 1 Sc pz 23 1.220609 1 Sc pz 57 0.976625 1 Sc f -1 19 0.962960 1 Sc py 22 0.949368 1 Sc py 64 -0.397943 1 Sc f -1 60 -0.315593 1 Sc f 2 58 -0.214353 1 Sc f 0 55 0.157922 1 Sc f -3 67 0.156212 1 Sc f 2 Vector 110 Occ=0.000000D+00 E= 2.012256D+00 MO Center= -9.9D-01, 4.3D-06, -3.7D-06, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.241472 1 Sc py 22 1.223426 1 Sc py 20 -0.966230 1 Sc pz 23 -0.952258 1 Sc pz 58 0.721782 1 Sc f 0 60 0.676300 1 Sc f 2 57 0.381098 1 Sc f -1 67 -0.293968 1 Sc f 2 65 -0.270626 1 Sc f 0 64 -0.162059 1 Sc f -1 Vector 111 Occ=0.000000D+00 E= 2.033191D+00 MO Center= -9.8D-01, 7.0D-05, 2.5D-05, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.804954 1 Sc f 1 61 0.623509 1 Sc f 3 66 -0.321916 1 Sc f 1 56 0.292481 1 Sc f -2 68 -0.249352 1 Sc f 3 63 -0.116904 1 Sc f -2 73 0.083465 1 Sc f 1 121 -0.067776 2 Cl d 0 75 0.064651 1 Sc f 3 123 -0.039132 2 Cl d 2 Vector 112 Occ=0.000000D+00 E= 2.072572D+00 MO Center= -1.0D+00, -4.4D-04, -5.3D-04, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.110832 1 Sc pz 23 0.943859 1 Sc pz 19 0.846687 1 Sc py 22 0.719375 1 Sc py 55 -0.652713 1 Sc f -3 60 -0.627304 1 Sc f 2 114 -0.560843 2 Cl pz 58 0.554221 1 Sc f 0 118 0.458777 2 Cl pz 21 -0.456127 1 Sc px Vector 113 Occ=0.000000D+00 E= 2.072948D+00 MO Center= -1.0D+00, -9.5D-04, 6.7D-04, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.119046 1 Sc py 22 0.952375 1 Sc py 20 -0.852973 1 Sc pz 55 -0.821564 1 Sc f -3 23 -0.725711 1 Sc pz 21 -0.719016 1 Sc px 18 -0.638762 1 Sc px 113 -0.559899 2 Cl py 62 0.545232 1 Sc f -3 58 -0.505680 1 Sc f 0 Vector 114 Occ=0.000000D+00 E= 2.073222D+00 MO Center= -5.2D-01, 1.4D-03, -1.3D-04, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 21.987928 1 Sc px 18 19.570938 1 Sc px 5 -7.349094 1 Sc s 115 5.106251 2 Cl s 3 -2.925009 1 Sc s 4 2.794263 1 Sc s 6 -2.542702 1 Sc s 24 -1.389557 1 Sc px 7 -1.186798 1 Sc s 99 1.171672 2 Cl s Vector 115 Occ=0.000000D+00 E= 2.113119D+00 MO Center= -4.5D-01, -5.9D-05, -2.0D-05, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 16.298376 1 Sc px 21 10.460244 1 Sc px 115 -7.848473 2 Cl s 99 -4.997824 2 Cl s 5 3.481092 1 Sc s 112 2.900961 2 Cl px 7 2.856191 1 Sc s 44 2.537427 1 Sc d 2 34 2.296252 1 Sc d 2 24 2.192584 1 Sc px Vector 116 Occ=0.000000D+00 E= 2.342739D+00 MO Center= 1.3D+00, 1.6D-06, 2.1D-06, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 1.705575 2 Cl pz 108 -1.497893 2 Cl pz 23 -1.437820 1 Sc pz 20 -1.374138 1 Sc pz 110 1.340889 2 Cl py 107 -1.177614 2 Cl py 22 -1.130382 1 Sc py 114 -1.097967 2 Cl pz 19 -1.080317 1 Sc py 113 -0.863203 2 Cl py Vector 117 Occ=0.000000D+00 E= 2.342754D+00 MO Center= 1.3D+00, 1.5D-06, -1.0D-06, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 1.705535 2 Cl py 107 -1.497865 2 Cl py 22 -1.437369 1 Sc py 19 -1.373680 1 Sc py 111 -1.340860 2 Cl pz 108 1.177593 2 Cl pz 23 1.130044 1 Sc pz 113 -1.098018 2 Cl py 20 1.079972 1 Sc pz 114 0.863238 2 Cl pz Vector 118 Occ=0.000000D+00 E= 2.451910D+00 MO Center= 1.2D+00, -2.2D-06, -8.6D-07, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.058465 2 Cl d -1 125 -0.794139 2 Cl d -1 121 0.284400 2 Cl d 0 126 -0.213385 2 Cl d 0 123 0.164162 2 Cl d 2 63 0.161413 1 Sc f -2 86 0.159118 1 Sc g -3 128 -0.123186 2 Cl d 2 41 0.110175 1 Sc d -1 56 -0.084765 1 Sc f -2 Vector 119 Occ=0.000000D+00 E= 2.452402D+00 MO Center= 1.2D+00, 1.6D-06, 7.0D-07, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 0.916247 2 Cl d 0 126 -0.688035 2 Cl d 0 123 0.528995 2 Cl d 2 128 -0.397236 2 Cl d 2 120 -0.328255 2 Cl d -1 125 0.246480 2 Cl d -1 66 -0.129328 1 Sc f 1 93 0.112779 1 Sc g 4 68 -0.100174 1 Sc f 3 42 0.095736 1 Sc d 0 Vector 120 Occ=0.000000D+00 E= 2.671421D+00 MO Center= 9.2D-01, 6.1D-06, 1.5D-06, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 16.883153 1 Sc px 21 15.528013 1 Sc px 99 -2.883226 2 Cl s 109 2.097042 2 Cl px 6 -2.008876 1 Sc s 5 -1.968960 1 Sc s 44 1.346017 1 Sc d 2 4 1.227846 1 Sc s 115 1.226416 2 Cl s 34 1.125940 1 Sc d 2 Vector 121 Occ=0.000000D+00 E= 2.685563D+00 MO Center= 1.0D+00, -4.5D-06, -3.9D-06, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 2.457497 1 Sc pz 23 2.007990 1 Sc pz 19 1.964138 1 Sc py 22 1.604887 1 Sc py 127 -0.967900 2 Cl d 1 122 0.848566 2 Cl d 1 124 0.773557 2 Cl d -2 119 -0.678184 2 Cl d -2 114 -0.616177 2 Cl pz 43 -0.607541 1 Sc d 1 Vector 122 Occ=0.000000D+00 E= 2.685576D+00 MO Center= 1.0D+00, -4.4D-06, 1.3D-06, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.458057 1 Sc py 22 2.008554 1 Sc py 20 -1.964428 1 Sc pz 23 -1.605180 1 Sc pz 124 0.967892 2 Cl d -2 119 -0.848559 2 Cl d -2 127 0.773552 2 Cl d 1 122 -0.678178 2 Cl d 1 113 -0.616107 2 Cl py 40 0.607477 1 Sc d -2 Vector 123 Occ=0.000000D+00 E= 3.129784D+00 MO Center= 5.1D-01, -5.2D-06, -2.0D-06, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 17.317649 1 Sc px 21 11.786415 1 Sc px 99 -6.414607 2 Cl s 115 -5.350156 2 Cl s 109 3.536061 2 Cl px 5 2.693168 1 Sc s 34 2.482731 1 Sc d 2 44 2.250681 1 Sc d 2 7 2.091093 1 Sc s 112 2.024624 2 Cl px Vector 124 Occ=0.000000D+00 E= 9.878796D+00 MO Center= 1.3D+00, -4.1D-09, -2.6D-09, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.245364 2 Cl s 99 2.901110 2 Cl s 96 -2.690940 2 Cl s 98 -2.315535 2 Cl s 115 2.122973 2 Cl s 5 -2.054608 1 Sc s 21 1.444673 1 Sc px 112 -1.169793 2 Cl px 3 -0.977605 1 Sc s 44 -0.820178 1 Sc d 2 Vector 125 Occ=0.000000D+00 E= 2.602785D+01 MO Center= 1.2D+00, 4.6D-09, 8.6D-09, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 2.746832 2 Cl pz 102 2.725058 2 Cl pz 104 2.103322 2 Cl py 101 2.086649 2 Cl py 108 -1.960552 2 Cl pz 107 -1.501247 2 Cl py 111 1.072237 2 Cl pz 110 0.821041 2 Cl py 114 -0.479890 2 Cl pz 118 0.456955 2 Cl pz Vector 126 Occ=0.000000D+00 E= 2.602786D+01 MO Center= 1.2D+00, 2.4D-09, -6.8D-09, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 2.746832 2 Cl py 101 2.725058 2 Cl py 105 -2.103322 2 Cl pz 102 -2.086649 2 Cl pz 107 -1.960551 2 Cl py 108 1.501247 2 Cl pz 110 1.072237 2 Cl py 111 -0.821040 2 Cl pz 113 -0.479890 2 Cl py 117 0.456955 2 Cl py Vector 127 Occ=0.000000D+00 E= 2.744360D+01 MO Center= 1.2D+00, -4.7D-08, -1.8D-08, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 6.197751 1 Sc px 21 4.166442 1 Sc px 100 3.607121 2 Cl px 103 3.589366 2 Cl px 106 -2.868387 2 Cl px 99 -2.636362 2 Cl s 109 2.274650 2 Cl px 115 -1.538454 2 Cl s 5 1.252687 1 Sc s 34 1.052074 1 Sc d 2 Vector 128 Occ=0.000000D+00 E= 2.159097D+02 MO Center= 1.2D+00, -1.6D-10, -5.2D-11, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.920085 2 Cl s 94 -1.542774 2 Cl s 96 -1.464637 2 Cl s 97 1.012986 2 Cl s 99 0.657291 2 Cl s 98 -0.526616 2 Cl s 115 0.485605 2 Cl s 5 -0.468022 1 Sc s 21 0.314974 1 Sc px 112 -0.259903 2 Cl px DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-1.617339D+02 MO Center= -1.0D+00, 8.7D-11, 3.5D-11, r^2= 2.0D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.971497 1 Sc s 2 -0.237307 1 Sc s Vector 2 Occ=1.000000D+00 E=-1.015324D+02 MO Center= 1.2D+00, 1.0D-10, 3.5D-11, r^2= 3.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.654070 2 Cl s 94 0.411609 2 Cl s Vector 3 Occ=1.000000D+00 E=-1.762264D+01 MO Center= -1.0D+00, 2.8D-07, 1.1D-07, r^2= 3.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.965659 1 Sc s 1 0.235475 1 Sc s 5 -0.075101 1 Sc s 21 0.057446 1 Sc px 18 0.050177 1 Sc px 6 -0.040264 1 Sc s 4 0.029774 1 Sc s 115 0.025077 2 Cl s Vector 4 Occ=1.000000D+00 E=-1.455826D+01 MO Center= -1.0D+00, -3.2D-08, -1.3D-08, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.999725 1 Sc px 21 0.128909 1 Sc px 18 0.126206 1 Sc px Vector 5 Occ=1.000000D+00 E=-1.454232D+01 MO Center= -1.0D+00, -9.4D-08, -1.4D-07, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.799089 1 Sc pz 10 0.600872 1 Sc py 23 0.077902 1 Sc pz 20 0.076806 1 Sc pz 22 0.058578 1 Sc py 19 0.057754 1 Sc py Vector 6 Occ=1.000000D+00 E=-1.454202D+01 MO Center= -1.0D+00, -7.7D-08, 7.2D-08, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.799088 1 Sc py 11 -0.600877 1 Sc pz 22 0.077779 1 Sc py 19 0.076685 1 Sc py 23 -0.058486 1 Sc pz 20 -0.057664 1 Sc pz Vector 7 Occ=1.000000D+00 E=-9.449715D+00 MO Center= 1.2D+00, 5.5D-09, -1.5D-09, r^2= 6.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 0.609884 2 Cl s 96 0.497689 2 Cl s 95 -0.326946 2 Cl s 94 -0.121785 2 Cl s 98 0.062276 2 Cl s 99 -0.038796 2 Cl s Vector 8 Occ=1.000000D+00 E=-7.208442D+00 MO Center= 1.2D+00, -1.4D-07, -5.4D-08, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 1.233670 2 Cl px 103 0.333571 2 Cl px 106 0.052461 2 Cl px Vector 9 Occ=1.000000D+00 E=-7.207182D+00 MO Center= 1.2D+00, 6.7D-08, 8.8D-08, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 0.982713 2 Cl pz 101 0.745839 2 Cl py 105 0.265666 2 Cl pz 104 0.201630 2 Cl py 108 0.041934 2 Cl pz 107 0.031826 2 Cl py Vector 10 Occ=1.000000D+00 E=-7.207177D+00 MO Center= 1.2D+00, 5.0D-08, -3.9D-08, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.982714 2 Cl py 102 -0.745839 2 Cl pz 104 0.265666 2 Cl py 105 -0.201630 2 Cl pz 107 0.041933 2 Cl py 108 -0.031825 2 Cl pz Vector 11 Occ=1.000000D+00 E=-2.096628D+00 MO Center= -1.0D+00, 2.4D-06, 9.6D-07, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.974925 1 Sc s 21 0.094620 1 Sc px 18 0.088799 1 Sc px 5 -0.059426 1 Sc s 6 -0.025482 1 Sc s Vector 12 Occ=1.000000D+00 E=-1.320413D+00 MO Center= -9.8D-01, 1.3D-06, 5.5D-07, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.980230 1 Sc px 21 0.488070 1 Sc px 18 0.444959 1 Sc px 115 0.096824 2 Cl s 5 -0.081485 1 Sc s 7 -0.041400 1 Sc s 3 -0.037700 1 Sc s 98 0.032502 2 Cl s 99 0.030270 2 Cl s Vector 13 Occ=1.000000D+00 E=-1.276277D+00 MO Center= -1.0D+00, -1.6D-06, -2.1D-06, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.797254 1 Sc pz 13 0.599846 1 Sc py 23 0.271450 1 Sc pz 20 0.263358 1 Sc pz 22 0.204237 1 Sc py 19 0.198149 1 Sc py Vector 14 Occ=1.000000D+00 E=-1.275330D+00 MO Center= -1.0D+00, -1.3D-06, 1.1D-06, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.797244 1 Sc py 14 -0.599842 1 Sc pz 22 0.273617 1 Sc py 19 0.265523 1 Sc py 23 -0.205867 1 Sc pz 20 -0.199778 1 Sc pz Vector 15 Occ=1.000000D+00 E=-8.015409D-01 MO Center= 1.2D+00, 6.9D-06, 2.6D-06, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 0.613840 2 Cl s 99 0.611083 2 Cl s 97 -0.408449 2 Cl s 96 -0.222046 2 Cl s 12 -0.144933 1 Sc px 95 0.109208 2 Cl s 3 -0.088883 1 Sc s 115 0.058765 2 Cl s 5 -0.056318 1 Sc s 112 -0.052178 2 Cl px Vector 16 Occ=1.000000D+00 E=-3.665352D-01 MO Center= 1.1D+00, 1.3D-05, 4.7D-06, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 0.512920 2 Cl px 100 -0.334426 2 Cl px 112 0.300578 2 Cl px 106 0.250573 2 Cl px 34 -0.212469 1 Sc d 2 99 0.162618 2 Cl s 32 0.122754 1 Sc d 0 12 0.115285 1 Sc px 3 0.101242 1 Sc s 103 -0.082729 2 Cl px Vector 17 Occ=1.000000D+00 E=-3.400101D-01 MO Center= 1.1D+00, 1.1D-05, 9.1D-06, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 0.428860 2 Cl pz 110 0.323326 2 Cl py 114 0.278039 2 Cl pz 102 -0.267624 2 Cl pz 113 0.209619 2 Cl py 101 -0.201767 2 Cl py 108 0.199143 2 Cl pz 107 0.150138 2 Cl py 33 -0.117500 1 Sc d 1 30 0.088585 1 Sc d -2 Vector 18 Occ=1.000000D+00 E=-3.399727D-01 MO Center= 1.1D+00, 1.0D-05, -9.5D-07, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 0.428894 2 Cl py 111 -0.323352 2 Cl pz 113 0.278099 2 Cl py 101 -0.267649 2 Cl py 114 -0.209664 2 Cl pz 102 0.201786 2 Cl pz 107 0.199168 2 Cl py 108 -0.150157 2 Cl pz 30 0.117260 1 Sc d -2 33 0.088404 1 Sc d 1 Vector 19 Occ=0.000000D+00 E=-7.953350D-02 MO Center= -9.5D-01, 1.2D-04, 4.6D-05, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.456067 1 Sc d 2 5 -0.359805 1 Sc s 7 -0.341337 1 Sc s 21 0.294004 1 Sc px 18 0.265338 1 Sc px 32 -0.265228 1 Sc d 0 4 -0.142456 1 Sc s 99 0.137013 2 Cl s 3 0.084392 1 Sc s 98 0.058156 2 Cl s Vector 20 Occ=0.000000D+00 E=-5.560937D-02 MO Center= -9.3D-01, -7.7D-04, -3.7D-04, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.798323 1 Sc d 1 30 -0.601937 1 Sc d -2 23 0.210692 1 Sc pz 20 0.187734 1 Sc pz 22 0.158868 1 Sc py 19 0.141560 1 Sc py 114 0.139800 2 Cl pz 118 0.114650 2 Cl pz 111 0.105723 2 Cl pz 113 0.105409 2 Cl py Vector 21 Occ=0.000000D+00 E=-5.524514D-02 MO Center= -9.3D-01, -8.0D-04, -2.2D-04, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.798335 1 Sc d -2 33 0.601966 1 Sc d 1 22 -0.210176 1 Sc py 19 -0.187355 1 Sc py 23 0.158501 1 Sc pz 20 0.141290 1 Sc pz 113 -0.139677 2 Cl py 117 -0.115137 2 Cl py 110 -0.105524 2 Cl py 114 0.105322 2 Cl pz Vector 22 Occ=0.000000D+00 E=-4.981406D-02 MO Center= -9.7D-01, 7.7D-04, 3.2D-04, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.809181 1 Sc d 0 34 0.467187 1 Sc d 2 31 -0.274478 1 Sc d -1 47 0.072894 1 Sc d 0 49 0.042086 1 Sc d 2 Vector 23 Occ=0.000000D+00 E=-3.487869D-02 MO Center= -1.8D+00, 5.3D-04, 5.0D-06, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.569639 1 Sc d 2 18 -0.454922 1 Sc px 5 0.427143 1 Sc s 32 -0.350343 1 Sc d 0 21 -0.259454 1 Sc px 7 0.203894 1 Sc s 115 -0.203152 2 Cl s 112 0.190209 2 Cl px 116 0.184566 2 Cl px 8 0.173453 1 Sc s Vector 24 Occ=0.000000D+00 E=-3.136579D-02 MO Center= -9.6D-01, 7.2D-04, 4.3D-04, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.922967 1 Sc d -1 32 0.210549 1 Sc d 0 34 0.177440 1 Sc d 2 46 0.118064 1 Sc d -1 51 0.032479 1 Sc d -1 70 0.030111 1 Sc f -2 41 0.029654 1 Sc d -1 18 -0.029413 1 Sc px 47 0.028645 1 Sc d 0 5 0.027848 1 Sc s Vector 25 Occ=0.000000D+00 E= 2.278563D-03 MO Center= 2.3D+00, 8.6D-04, 3.3D-04, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.678836 1 Sc s 115 -1.387567 2 Cl s 8 -1.329960 1 Sc s 21 -1.030902 1 Sc px 27 -0.891540 1 Sc px 18 -0.833161 1 Sc px 24 0.622218 1 Sc px 5 0.327942 1 Sc s 49 0.261249 1 Sc d 2 99 0.203481 2 Cl s Vector 26 Occ=0.000000D+00 E= 5.011090D-03 MO Center= -7.5D-01, -3.1D-04, 7.8D-05, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.707858 1 Sc py 29 -0.526251 1 Sc pz 22 -0.512233 1 Sc py 23 0.380789 1 Sc pz 19 -0.271919 1 Sc py 20 0.202136 1 Sc pz 110 -0.089487 2 Cl py 113 -0.089926 2 Cl py 30 0.087745 1 Sc d -2 111 0.066528 2 Cl pz Vector 27 Occ=0.000000D+00 E= 5.098822D-03 MO Center= -7.5D-01, -3.5D-04, -3.7D-04, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 0.710030 1 Sc pz 28 0.527855 1 Sc py 23 -0.511496 1 Sc pz 22 -0.380250 1 Sc py 20 -0.270759 1 Sc pz 19 -0.201255 1 Sc py 111 -0.089382 2 Cl pz 114 -0.089818 2 Cl pz 33 -0.086885 1 Sc d 1 110 -0.066453 2 Cl py Vector 28 Occ=0.000000D+00 E= 1.711056D-02 MO Center= -3.9D+00, -3.6D-04, -1.4D-04, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.985922 1 Sc s 7 1.971887 1 Sc s 21 -1.111672 1 Sc px 18 -0.997826 1 Sc px 27 0.889068 1 Sc px 24 -0.594795 1 Sc px 5 -0.563204 1 Sc s 4 0.348420 1 Sc s 3 -0.300961 1 Sc s 6 -0.216459 1 Sc s Vector 29 Occ=0.000000D+00 E= 2.844121D-02 MO Center= -1.5D-01, -1.4D-04, 1.3D-04, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.824961 1 Sc d -2 53 0.613693 1 Sc d 1 25 -0.325424 1 Sc py 26 0.242046 1 Sc pz 28 0.235045 1 Sc py 45 -0.221888 1 Sc d -2 117 0.191344 2 Cl py 29 -0.174814 1 Sc pz 48 -0.165057 1 Sc d 1 118 -0.142331 2 Cl pz Vector 30 Occ=0.000000D+00 E= 2.847221D-02 MO Center= -1.6D-01, -1.6D-04, -2.2D-04, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 0.825399 1 Sc d 1 50 -0.614004 1 Sc d -2 26 0.324007 1 Sc pz 25 0.241058 1 Sc py 29 -0.233033 1 Sc pz 48 -0.222634 1 Sc d 1 118 -0.191560 2 Cl pz 28 -0.173377 1 Sc py 45 0.165626 1 Sc d -2 117 -0.142515 2 Cl py Vector 31 Occ=0.000000D+00 E= 3.084413D-02 MO Center= -9.3D-01, -4.2D-05, -4.3D-05, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.040365 1 Sc d -1 54 0.221066 1 Sc d 2 46 -0.145548 1 Sc d -1 52 0.144881 1 Sc d 0 31 -0.110887 1 Sc d -1 18 0.085049 1 Sc px 21 0.085017 1 Sc px 24 0.052566 1 Sc px 41 0.050776 1 Sc d -1 70 0.038039 1 Sc f -2 Vector 32 Occ=0.000000D+00 E= 3.095443D-02 MO Center= -2.0D+00, 2.1D-05, 5.0D-05, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 0.936706 1 Sc d 2 18 0.758312 1 Sc px 21 0.757809 1 Sc px 52 -0.543659 1 Sc d 0 24 0.442957 1 Sc px 27 -0.309609 1 Sc px 115 -0.209124 2 Cl s 51 -0.120099 1 Sc d -1 99 -0.100161 2 Cl s 7 0.092937 1 Sc s Vector 33 Occ=0.000000D+00 E= 3.099091D-02 MO Center= -9.1D-01, 9.2D-05, 2.5D-05, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 0.920373 1 Sc d 0 54 0.503226 1 Sc d 2 51 -0.235019 1 Sc d -1 47 -0.126938 1 Sc d 0 49 -0.070942 1 Sc d 2 32 -0.064377 1 Sc d 0 42 0.050162 1 Sc d 0 34 -0.036090 1 Sc d 2 73 -0.033990 1 Sc f 1 46 0.032174 1 Sc d -1 Vector 34 Occ=0.000000D+00 E= 3.695679D-02 MO Center= -2.0D+00, 2.2D-04, -1.8D-04, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.446532 1 Sc py 19 1.176507 1 Sc py 28 -1.117884 1 Sc py 22 1.052408 1 Sc py 26 -1.051700 1 Sc pz 20 -0.855291 1 Sc pz 29 0.812751 1 Sc pz 23 -0.765086 1 Sc pz 117 -0.442145 2 Cl py 118 0.321459 2 Cl pz Vector 35 Occ=0.000000D+00 E= 3.699454D-02 MO Center= -2.0D+00, 2.7D-04, 3.8D-04, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.446335 1 Sc pz 20 1.181837 1 Sc pz 29 -1.116784 1 Sc pz 23 1.056619 1 Sc pz 25 1.051480 1 Sc py 19 0.859358 1 Sc py 28 -0.811896 1 Sc py 22 0.768280 1 Sc py 118 -0.442726 2 Cl pz 117 -0.321878 2 Cl py Vector 36 Occ=0.000000D+00 E= 4.775966D-02 MO Center= 2.3D+00, -1.6D-04, -7.0D-05, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 6.246031 1 Sc s 115 -6.110240 2 Cl s 24 4.524465 1 Sc px 21 -3.698721 1 Sc px 18 -2.627124 1 Sc px 8 -2.082179 1 Sc s 27 -1.645882 1 Sc px 49 1.452056 1 Sc d 2 116 0.886208 2 Cl px 47 -0.838240 1 Sc d 0 Vector 37 Occ=0.000000D+00 E= 1.062578D-01 MO Center= -2.5D+00, -7.3D-04, -2.5D-04, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 6.191710 1 Sc s 21 -4.558587 1 Sc px 5 -4.275305 1 Sc s 18 -3.497798 1 Sc px 8 -2.177687 1 Sc s 115 -2.056825 2 Cl s 3 -1.712646 1 Sc s 4 1.009564 1 Sc s 6 -0.870419 1 Sc s 27 0.529632 1 Sc px Vector 38 Occ=0.000000D+00 E= 1.080235D-01 MO Center= 1.0D+00, 2.3D-04, -2.6D-04, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 2.798283 1 Sc py 19 2.082367 1 Sc py 23 -2.025146 1 Sc pz 20 -1.507030 1 Sc pz 117 0.866393 2 Cl py 118 -0.627049 2 Cl pz 25 0.593768 1 Sc py 45 0.524379 1 Sc d -2 50 -0.516547 1 Sc d -2 26 -0.429688 1 Sc pz Vector 39 Occ=0.000000D+00 E= 1.080457D-01 MO Center= 1.0D+00, 7.6D-05, 3.1D-04, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 2.804911 1 Sc pz 20 2.086802 1 Sc pz 22 2.030333 1 Sc py 19 1.510498 1 Sc py 118 0.869048 2 Cl pz 117 0.629036 2 Cl py 26 0.595058 1 Sc pz 48 -0.521116 1 Sc d 1 53 0.515632 1 Sc d 1 25 0.430770 1 Sc py Vector 40 Occ=0.000000D+00 E= 1.093470D-01 MO Center= -5.0D-02, 7.3D-04, 1.9D-04, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 1.127231 1 Sc d -1 51 -0.612464 1 Sc d -1 70 0.517810 1 Sc f -2 31 -0.418970 1 Sc d -1 41 -0.124248 1 Sc d -1 7 0.086354 1 Sc s 125 0.078663 2 Cl d -1 21 -0.075676 1 Sc px 86 0.074859 1 Sc g -3 36 -0.071822 1 Sc d -1 Vector 41 Occ=0.000000D+00 E= 1.096397D-01 MO Center= -2.1D-02, 1.5D-04, 1.8D-04, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.966499 1 Sc d 0 49 0.561078 1 Sc d 2 52 -0.526313 1 Sc d 0 73 -0.414804 1 Sc f 1 32 -0.327047 1 Sc d 0 75 -0.321760 1 Sc f 3 54 -0.304141 1 Sc d 2 34 -0.189138 1 Sc d 2 42 -0.098419 1 Sc d 0 126 0.070880 2 Cl d 0 Vector 42 Occ=0.000000D+00 E= 1.137179D-01 MO Center= 8.9D-01, 1.1D-04, 2.9D-05, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 4.851378 1 Sc px 18 4.125727 1 Sc px 116 -2.551523 2 Cl px 5 -1.442791 1 Sc s 24 1.013576 1 Sc px 7 -0.959584 1 Sc s 8 0.881577 1 Sc s 112 0.811714 2 Cl px 3 -0.757251 1 Sc s 54 0.613820 1 Sc d 2 Vector 43 Occ=0.000000D+00 E= 1.273828D-01 MO Center= -1.2D+00, 5.2D-05, 1.1D-05, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 3.458170 2 Cl s 24 -2.464025 1 Sc px 49 -2.051936 1 Sc d 2 7 -1.861464 1 Sc s 47 1.183701 1 Sc d 0 18 0.931444 1 Sc px 21 0.934512 1 Sc px 116 0.790867 2 Cl px 5 -0.413466 1 Sc s 54 0.336286 1 Sc d 2 Vector 44 Occ=0.000000D+00 E= 1.348722D-01 MO Center= -2.2D+00, 1.2D-03, -1.2D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 4.346960 1 Sc py 19 3.440350 1 Sc py 23 -3.239864 1 Sc pz 20 -2.564113 1 Sc pz 45 -1.295365 1 Sc d -2 117 1.019248 2 Cl py 48 -0.965596 1 Sc d 1 118 -0.759934 2 Cl pz 25 0.508469 1 Sc py 26 -0.378786 1 Sc pz Vector 45 Occ=0.000000D+00 E= 1.349981D-01 MO Center= -2.2D+00, 1.7D-03, 2.3D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 4.373239 1 Sc pz 20 3.459566 1 Sc pz 22 3.260407 1 Sc py 19 2.579134 1 Sc py 48 1.288523 1 Sc d 1 118 0.999285 2 Cl pz 45 -0.960288 1 Sc d -2 117 0.744543 2 Cl py 26 0.529534 1 Sc pz 25 0.395129 1 Sc py Vector 46 Occ=0.000000D+00 E= 1.394755D-01 MO Center= -1.8D+00, 7.6D-03, -1.9D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 -0.796368 1 Sc f -2 46 0.758189 1 Sc d -1 51 -0.351586 1 Sc d -1 31 -0.244490 1 Sc d -1 47 0.180020 1 Sc d 0 73 0.154310 1 Sc f 1 75 0.129063 1 Sc f 3 41 -0.125931 1 Sc d -1 52 -0.077785 1 Sc d 0 49 0.073460 1 Sc d 2 Vector 47 Occ=0.000000D+00 E= 1.395178D-01 MO Center= -9.6D-02, -6.6D-03, 5.6D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 3.795570 1 Sc py 19 2.817342 1 Sc py 23 -2.768917 1 Sc pz 25 2.643997 1 Sc py 117 -2.281334 2 Cl py 20 -2.055280 1 Sc pz 26 -1.927028 1 Sc pz 118 1.661729 2 Cl pz 45 1.064247 1 Sc d -2 48 0.774807 1 Sc d 1 Vector 48 Occ=0.000000D+00 E= 1.395582D-01 MO Center= -7.9D-02, -3.7D-03, -4.7D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 3.746169 1 Sc pz 20 2.777442 1 Sc pz 22 2.729874 1 Sc py 26 2.644159 1 Sc pz 118 -2.297631 2 Cl pz 19 2.023762 1 Sc py 25 1.927262 1 Sc py 117 -1.674804 2 Cl py 48 -1.079644 1 Sc d 1 45 0.787103 1 Sc d -2 Vector 49 Occ=0.000000D+00 E= 1.425075D-01 MO Center= -1.8D+00, 2.0D-03, 6.7D-04, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.667656 1 Sc d 0 73 0.625321 1 Sc f 1 75 0.484917 1 Sc f 3 49 0.384005 1 Sc d 2 52 -0.306833 1 Sc d 0 32 -0.200583 1 Sc d 0 70 0.200319 1 Sc f -2 46 -0.193839 1 Sc d -1 54 -0.177128 1 Sc d 2 34 -0.115810 1 Sc d 2 Vector 50 Occ=0.000000D+00 E= 1.471671D-01 MO Center= -9.4D-01, -1.2D-03, 4.1D-04, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.919530 1 Sc f -1 72 -0.258408 1 Sc f 0 74 -0.249874 1 Sc f 2 23 -0.205860 1 Sc pz 69 0.204650 1 Sc f -3 26 -0.179266 1 Sc pz 118 0.179131 2 Cl pz 20 -0.170392 1 Sc pz 22 -0.139217 1 Sc py 117 0.139065 2 Cl py Vector 51 Occ=0.000000D+00 E= 1.472551D-01 MO Center= -9.4D-01, -1.1D-03, -1.2D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.721426 1 Sc f 0 74 0.605151 1 Sc f 2 71 0.357204 1 Sc f -1 22 -0.255168 1 Sc py 25 -0.216321 1 Sc py 117 0.212415 2 Cl py 19 -0.209268 1 Sc py 23 0.176601 1 Sc pz 118 -0.164141 2 Cl pz 26 0.161487 1 Sc pz Vector 52 Occ=0.000000D+00 E= 1.548398D-01 MO Center= -2.7D-01, -4.1D-04, -1.6D-04, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 14.131378 2 Cl s 7 -9.791464 1 Sc s 24 -8.150573 1 Sc px 21 4.834703 1 Sc px 49 -3.482982 1 Sc d 2 18 3.281516 1 Sc px 47 2.009926 1 Sc d 0 75 1.567111 1 Sc f 3 5 -1.525838 1 Sc s 8 1.346034 1 Sc s Vector 53 Occ=0.000000D+00 E= 1.817627D-01 MO Center= -8.3D-01, -6.4D-05, 3.7D-05, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 4.290177 2 Cl py 22 3.719566 1 Sc py 118 -3.219793 2 Cl pz 19 2.941262 1 Sc py 23 -2.791505 1 Sc pz 45 -2.620433 1 Sc d -2 25 -2.329797 1 Sc py 20 -2.207413 1 Sc pz 48 -1.966646 1 Sc d 1 69 -1.829034 1 Sc f -3 Vector 54 Occ=0.000000D+00 E= 1.818804D-01 MO Center= -8.4D-01, -6.0D-05, -8.3D-05, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.286945 2 Cl pz 23 3.721116 1 Sc pz 117 3.217363 2 Cl py 20 2.942713 1 Sc pz 22 2.792529 1 Sc py 48 2.618650 1 Sc d 1 26 -2.327496 1 Sc pz 19 2.208375 1 Sc py 45 -1.965284 1 Sc d -2 25 -1.746835 1 Sc py Vector 55 Occ=0.000000D+00 E= 2.026041D-01 MO Center= -8.7D-02, -1.3D-04, -4.9D-05, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 3.380855 2 Cl px 5 2.711257 1 Sc s 115 -1.763588 2 Cl s 3 1.590845 1 Sc s 99 1.423421 2 Cl s 49 -1.346349 1 Sc d 2 75 1.294933 1 Sc f 3 73 -1.003310 1 Sc f 1 47 0.777348 1 Sc d 0 18 0.731845 1 Sc px Vector 56 Occ=0.000000D+00 E= 2.669526D-01 MO Center= -1.6D-01, 7.9D-05, 3.1D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 15.610235 1 Sc px 115 15.569489 2 Cl s 18 10.600677 1 Sc px 7 -9.518493 1 Sc s 24 -5.752249 1 Sc px 49 -3.834162 1 Sc d 2 5 -3.710963 1 Sc s 47 2.214000 1 Sc d 0 3 -1.790439 1 Sc s 112 -1.784292 2 Cl px Vector 57 Occ=0.000000D+00 E= 3.363712D-01 MO Center= -1.4D-01, 5.0D-05, 2.0D-05, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.656561 1 Sc d -1 86 0.554148 1 Sc g -3 46 -0.466996 1 Sc d -1 125 0.376461 2 Cl d -1 70 -0.288965 1 Sc f -2 31 0.266505 1 Sc d -1 63 0.236422 1 Sc f -2 36 0.226493 1 Sc d -1 88 -0.209372 1 Sc g -1 51 0.165779 1 Sc d -1 Vector 58 Occ=0.000000D+00 E= 3.368999D-01 MO Center= -1.2D-01, 6.8D-05, 2.6D-05, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.613604 1 Sc d 0 47 -0.436546 1 Sc d 0 93 0.378425 1 Sc g 4 44 0.354266 1 Sc d 2 126 0.326600 2 Cl d 0 89 -0.319591 1 Sc g 0 91 0.286083 1 Sc g 2 32 0.260886 1 Sc d 0 49 -0.251868 1 Sc d 2 73 0.231363 1 Sc f 1 Vector 59 Occ=0.000000D+00 E= 3.669543D-01 MO Center= -3.7D-01, -1.3D-04, -4.2D-05, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 2.933722 1 Sc pz 20 2.566190 1 Sc pz 22 2.252245 1 Sc py 19 1.970060 1 Sc py 118 1.865193 2 Cl pz 48 1.437019 1 Sc d 1 117 1.432265 2 Cl py 43 -1.275576 1 Sc d 1 45 -1.103472 1 Sc d -2 40 0.979566 1 Sc d -2 Vector 60 Occ=0.000000D+00 E= 3.670015D-01 MO Center= -3.7D-01, -1.4D-04, -6.2D-05, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 2.942247 1 Sc py 19 2.574438 1 Sc py 23 -2.258657 1 Sc pz 20 -1.976261 1 Sc pz 117 1.864444 2 Cl py 45 -1.436857 1 Sc d -2 118 -1.431726 2 Cl pz 40 1.275709 1 Sc d -2 48 -1.103348 1 Sc d 1 43 0.979657 1 Sc d 1 Vector 61 Occ=0.000000D+00 E= 3.911842D-01 MO Center= 6.4D-01, -2.1D-05, -7.5D-06, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 9.090649 1 Sc s 21 -5.205260 1 Sc px 18 -5.105837 1 Sc px 4 -4.220339 1 Sc s 115 -3.985995 2 Cl s 3 3.530824 1 Sc s 116 2.842893 2 Cl px 6 2.699559 1 Sc s 112 -2.257271 2 Cl px 24 1.563470 1 Sc px Vector 62 Occ=0.000000D+00 E= 4.043688D-01 MO Center= -1.1D+00, 1.9D-04, 4.6D-05, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.261922 1 Sc d 0 44 0.729142 1 Sc d 2 47 -0.662254 1 Sc d 0 41 -0.639135 1 Sc d -1 32 0.570088 1 Sc d 0 37 0.406392 1 Sc d 0 49 -0.381071 1 Sc d 2 46 0.335348 1 Sc d -1 34 0.329635 1 Sc d 2 31 -0.286112 1 Sc d -1 Vector 63 Occ=0.000000D+00 E= 4.062443D-01 MO Center= -1.0D+00, 3.2D-04, 1.4D-04, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.491855 1 Sc d -1 46 -0.781642 1 Sc d -1 31 0.655757 1 Sc d -1 42 0.560122 1 Sc d 0 36 0.492431 1 Sc d -1 44 0.319018 1 Sc d 2 86 -0.319964 1 Sc g -3 47 -0.287009 1 Sc d 0 51 0.263557 1 Sc d -1 32 0.249339 1 Sc d 0 Vector 64 Occ=0.000000D+00 E= 4.116047D-01 MO Center= -7.0D-01, -7.0D-04, -2.6D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 15.076616 1 Sc px 18 14.621633 1 Sc px 5 4.728376 1 Sc s 7 -3.268913 1 Sc s 4 -2.430823 1 Sc s 116 -1.848436 2 Cl px 3 1.835987 1 Sc s 112 1.671527 2 Cl px 6 1.486781 1 Sc s 24 1.267639 1 Sc px Vector 65 Occ=0.000000D+00 E= 4.200799D-01 MO Center= 2.5D-01, 7.0D-05, -1.2D-04, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 6.552321 1 Sc py 19 6.443668 1 Sc py 23 -4.932634 1 Sc pz 20 -4.850702 1 Sc pz 113 -1.822014 2 Cl py 114 1.370935 2 Cl pz 117 1.163690 2 Cl py 118 -0.875904 2 Cl pz 85 0.520466 1 Sc g -4 110 0.421524 2 Cl py Vector 66 Occ=0.000000D+00 E= 4.201186D-01 MO Center= 2.5D-01, 9.8D-05, 1.9D-04, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 6.573585 1 Sc pz 20 6.462903 1 Sc pz 22 4.949358 1 Sc py 19 4.865868 1 Sc py 114 -1.820987 2 Cl pz 113 -1.370224 2 Cl py 118 1.165787 2 Cl pz 117 0.877564 2 Cl py 111 0.421671 2 Cl pz 90 0.408090 1 Sc g 1 Vector 67 Occ=0.000000D+00 E= 4.352535D-01 MO Center= -1.0D+00, -1.3D-05, -1.2D-05, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.871818 1 Sc g -2 23 0.570462 1 Sc pz 20 0.545143 1 Sc pz 22 0.531187 1 Sc py 19 0.510171 1 Sc py 85 0.343160 1 Sc g -4 92 0.257600 1 Sc g 3 90 0.239779 1 Sc g 1 113 -0.059793 2 Cl py 118 0.059824 2 Cl pz Vector 68 Occ=0.000000D+00 E= 4.353638D-01 MO Center= -1.0D+00, -5.2D-06, 7.4D-06, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.693739 1 Sc g 3 90 0.629421 1 Sc g 1 22 -0.619958 1 Sc py 19 -0.592248 1 Sc py 23 0.570002 1 Sc pz 20 0.547089 1 Sc pz 87 -0.325426 1 Sc g -2 85 -0.133735 1 Sc g -4 117 -0.066843 2 Cl py 114 -0.063692 2 Cl pz Vector 69 Occ=0.000000D+00 E= 4.492712D-01 MO Center= -1.0D+00, -3.9D-05, -1.3D-05, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.830784 1 Sc g -1 89 0.348134 1 Sc g 0 86 0.314172 1 Sc g -3 91 0.308704 1 Sc g 2 93 0.059898 1 Sc g 4 5 0.029886 1 Sc s 115 -0.029587 2 Cl s Vector 70 Occ=0.000000D+00 E= 4.510431D-01 MO Center= -1.0D+00, -1.5D-05, -5.7D-06, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.961436 1 Sc px 18 0.876832 1 Sc px 89 0.648346 1 Sc g 0 91 0.596137 1 Sc g 2 5 0.517311 1 Sc s 88 -0.437673 1 Sc g -1 7 -0.334397 1 Sc s 4 -0.263490 1 Sc s 3 0.200935 1 Sc s 86 -0.165348 1 Sc g -3 Vector 71 Occ=0.000000D+00 E= 4.650001D-01 MO Center= -1.9D+00, 2.0D-04, 6.6D-05, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.032568 1 Sc s 115 -6.007606 2 Cl s 24 2.671077 1 Sc px 3 2.463254 1 Sc s 18 2.274181 1 Sc px 4 -2.053044 1 Sc s 44 1.668646 1 Sc d 2 7 1.444005 1 Sc s 6 1.299523 1 Sc s 99 -1.261776 2 Cl s Vector 72 Occ=0.000000D+00 E= 4.803470D-01 MO Center= -1.3D+00, -9.9D-05, 1.7D-05, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 13.799462 1 Sc py 19 12.597798 1 Sc py 23 -10.186763 1 Sc pz 20 -9.299347 1 Sc pz 113 1.355500 2 Cl py 114 -1.001211 2 Cl pz 40 -0.741913 1 Sc d -2 69 -0.712147 1 Sc f -3 16 0.685435 1 Sc py 45 -0.651191 1 Sc d -2 Vector 73 Occ=0.000000D+00 E= 4.804527D-01 MO Center= -1.3D+00, -1.1D-04, -9.0D-05, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 13.836985 1 Sc pz 20 12.633209 1 Sc pz 22 10.216148 1 Sc py 19 9.327086 1 Sc py 114 1.359568 2 Cl pz 113 1.004318 2 Cl py 43 0.740644 1 Sc d 1 17 0.687509 1 Sc pz 48 0.649380 1 Sc d 1 118 0.625796 2 Cl pz Vector 74 Occ=0.000000D+00 E= 4.923141D-01 MO Center= -1.2D+00, 2.6D-04, 2.9D-04, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 14.008396 1 Sc pz 20 13.453383 1 Sc pz 22 10.654092 1 Sc py 19 10.232370 1 Sc py 26 1.595245 1 Sc pz 25 1.213898 1 Sc py 118 -1.195558 2 Cl pz 117 -0.910296 2 Cl py 17 0.686385 1 Sc pz 16 0.522038 1 Sc py Vector 75 Occ=0.000000D+00 E= 4.924738D-01 MO Center= -1.2D+00, 2.3D-04, -1.1D-04, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 14.047446 1 Sc py 19 13.490224 1 Sc py 23 -10.683243 1 Sc pz 20 -10.259875 1 Sc pz 25 1.596943 1 Sc py 26 -1.215168 1 Sc pz 117 -1.196440 2 Cl py 118 0.910964 2 Cl pz 16 0.687930 1 Sc py 17 -0.523196 1 Sc pz Vector 76 Occ=0.000000D+00 E= 5.077407D-01 MO Center= -1.3D+00, -2.5D-04, 1.2D-04, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.879492 1 Sc px 18 1.752868 1 Sc px 5 1.310416 1 Sc s 7 -0.921417 1 Sc s 116 0.852297 2 Cl px 99 0.829755 2 Cl s 63 0.748985 1 Sc f -2 3 0.646115 1 Sc s 49 -0.590349 1 Sc d 2 24 -0.505549 1 Sc px Vector 77 Occ=0.000000D+00 E= 5.080917D-01 MO Center= -1.4D+00, -1.4D-04, -2.1D-04, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 4.622800 1 Sc px 18 4.325749 1 Sc px 5 3.290530 1 Sc s 7 -2.271527 1 Sc s 116 2.110923 2 Cl px 99 2.044986 2 Cl s 3 1.618308 1 Sc s 49 -1.465261 1 Sc d 2 24 -1.232267 1 Sc px 93 -0.967280 1 Sc g 4 Vector 78 Occ=0.000000D+00 E= 5.092211D-01 MO Center= -1.3D+00, -6.1D-05, -6.5D-05, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.635273 1 Sc f 1 68 0.501599 1 Sc f 3 93 0.350875 1 Sc g 4 89 -0.325499 1 Sc g 0 91 0.296976 1 Sc g 2 73 -0.259848 1 Sc f 1 126 -0.250309 2 Cl d 0 42 0.202925 1 Sc d 0 75 -0.172233 1 Sc f 3 128 -0.142009 2 Cl d 2 Vector 79 Occ=0.000000D+00 E= 5.543568D-01 MO Center= -1.0D+00, 6.2D-06, 2.6D-05, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.949992 1 Sc f -1 23 0.622969 1 Sc pz 20 0.595895 1 Sc pz 22 0.486004 1 Sc py 19 0.462875 1 Sc py 71 -0.320125 1 Sc f -1 65 -0.301272 1 Sc f 0 62 0.244045 1 Sc f -3 67 -0.236244 1 Sc f 2 118 -0.121406 2 Cl pz Vector 80 Occ=0.000000D+00 E= 5.543827D-01 MO Center= -1.0D+00, 2.8D-06, -2.5D-05, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.774117 1 Sc f 0 22 0.698571 1 Sc py 19 0.668592 1 Sc py 67 0.601563 1 Sc f 2 23 -0.544223 1 Sc pz 20 -0.518827 1 Sc pz 64 0.371200 1 Sc f -1 72 -0.246355 1 Sc f 0 74 -0.214646 1 Sc f 2 117 -0.137477 2 Cl py Vector 81 Occ=0.000000D+00 E= 5.794292D-01 MO Center= 1.5D-01, -1.3D-05, 9.6D-06, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 6.319987 1 Sc py 19 5.895668 1 Sc py 23 -4.614302 1 Sc pz 20 -4.304478 1 Sc pz 117 2.438444 2 Cl py 118 -1.779819 2 Cl pz 45 -1.216120 1 Sc d -2 113 -1.021205 2 Cl py 25 -0.888565 1 Sc py 48 -0.887679 1 Sc d 1 Vector 82 Occ=0.000000D+00 E= 5.794841D-01 MO Center= 1.5D-01, -1.5D-05, -2.1D-05, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 6.298471 1 Sc pz 20 5.874305 1 Sc pz 22 4.597274 1 Sc py 19 4.287602 1 Sc py 118 2.440320 2 Cl pz 117 1.781276 2 Cl py 48 1.217156 1 Sc d 1 114 -1.020819 2 Cl pz 26 -0.890952 1 Sc pz 45 -0.888470 1 Sc d -2 Vector 83 Occ=0.000000D+00 E= 6.651616D-01 MO Center= 2.7D-01, -1.6D-05, -1.9D-06, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.805231 2 Cl d -1 63 -0.662417 1 Sc f -2 86 -0.517902 1 Sc g -3 41 -0.215183 1 Sc d -1 120 0.199502 2 Cl d -1 88 0.195714 1 Sc g -1 31 -0.129712 1 Sc d -1 70 0.094483 1 Sc f -2 36 -0.074016 1 Sc d -1 21 -0.046284 1 Sc px Vector 84 Occ=0.000000D+00 E= 6.654563D-01 MO Center= 2.7D-01, -2.9D-06, -4.5D-06, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.697933 2 Cl d 0 66 0.519801 1 Sc f 1 68 0.402517 1 Sc f 3 128 0.402870 2 Cl d 2 93 -0.369974 1 Sc g 4 89 0.312822 1 Sc g 0 91 -0.279689 1 Sc g 2 42 -0.184500 1 Sc d 0 121 0.172908 2 Cl d 0 32 -0.112449 1 Sc d 0 Vector 85 Occ=0.000000D+00 E= 6.733810D-01 MO Center= 1.6D+00, -6.2D-06, -2.2D-06, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 24.385016 1 Sc px 115 23.174087 2 Cl s 5 -16.165657 1 Sc s 18 15.701154 1 Sc px 7 -8.028772 1 Sc s 3 -7.558667 1 Sc s 24 -6.878989 1 Sc px 112 -4.793675 2 Cl px 4 3.625707 1 Sc s 49 -3.621893 1 Sc d 2 Vector 86 Occ=0.000000D+00 E= 7.389060D-01 MO Center= -1.3D-01, -5.3D-05, -2.0D-05, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 40.858364 1 Sc px 18 35.111457 1 Sc px 115 15.070162 2 Cl s 5 -14.360515 1 Sc s 3 -6.032190 1 Sc s 4 5.143568 1 Sc s 7 -4.228740 1 Sc s 24 -3.932890 1 Sc px 6 -3.409125 1 Sc s 49 -2.987777 1 Sc d 2 Vector 87 Occ=0.000000D+00 E= 9.019113D-01 MO Center= 8.9D-02, 3.7D-06, 1.0D-05, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.791477 2 Cl pz 113 1.368676 2 Cl py 23 1.275411 1 Sc pz 43 1.233181 1 Sc d 1 22 0.974523 1 Sc py 33 0.938572 1 Sc d 1 40 -0.942142 1 Sc d -2 67 -0.839006 1 Sc f 2 62 -0.784434 1 Sc f -3 127 0.778611 2 Cl d 1 Vector 88 Occ=0.000000D+00 E= 9.019931D-01 MO Center= 8.9D-02, 1.4D-06, -8.2D-06, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 1.791487 2 Cl py 114 -1.368682 2 Cl pz 22 1.277958 1 Sc py 40 -1.233346 1 Sc d -2 62 -1.027262 1 Sc f -3 23 -0.976397 1 Sc pz 30 -0.938690 1 Sc d -2 43 -0.942265 1 Sc d 1 124 -0.778572 2 Cl d -2 33 -0.717151 1 Sc d 1 Vector 89 Occ=0.000000D+00 E= 9.452281D-01 MO Center= -2.4D-01, -3.8D-05, -1.4D-05, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 22.234298 1 Sc px 18 15.270398 1 Sc px 115 14.425815 2 Cl s 5 -13.416370 1 Sc s 3 -5.602292 1 Sc s 7 -4.463267 1 Sc s 24 -4.267145 1 Sc px 4 3.932730 1 Sc s 44 -2.765192 1 Sc d 2 99 2.744734 2 Cl s Vector 90 Occ=0.000000D+00 E= 1.319176D+00 MO Center= 5.4D-01, -3.5D-05, -1.3D-05, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 -15.144731 2 Cl s 5 14.859789 1 Sc s 21 -13.531126 1 Sc px 99 -8.867056 2 Cl s 3 6.567130 1 Sc s 112 4.620540 2 Cl px 44 4.493138 1 Sc d 2 24 4.367560 1 Sc px 7 4.189328 1 Sc s 34 3.753056 1 Sc d 2 Vector 91 Occ=0.000000D+00 E= 1.347132D+00 MO Center= -1.0D+00, 5.4D-03, -3.4D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.328677 1 Sc d 1 43 1.156365 1 Sc d 1 35 -1.136595 1 Sc d -2 40 -0.989183 1 Sc d -2 37 0.854058 1 Sc d 0 33 0.736158 1 Sc d 1 42 0.695876 1 Sc d 0 30 -0.629719 1 Sc d -2 39 0.492514 1 Sc d 2 32 0.437304 1 Sc d 0 Vector 92 Occ=0.000000D+00 E= 1.347171D+00 MO Center= -1.0D+00, -4.4D-03, 4.8D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.390459 1 Sc d 0 42 1.132661 1 Sc d 0 38 -0.979150 1 Sc d 1 43 -0.852141 1 Sc d 1 39 0.802995 1 Sc d 2 32 0.711753 1 Sc d 0 44 0.654109 1 Sc d 2 33 -0.542478 1 Sc d 1 35 0.483127 1 Sc d -2 36 -0.471680 1 Sc d -1 Vector 93 Occ=0.000000D+00 E= 1.347401D+00 MO Center= -1.0D+00, -9.3D-04, -1.3D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.634277 1 Sc d -2 40 1.422048 1 Sc d -2 38 1.213301 1 Sc d 1 43 1.055740 1 Sc d 1 30 0.905241 1 Sc d -2 33 0.672057 1 Sc d 1 45 -0.433728 1 Sc d -2 113 -0.350893 2 Cl py 48 -0.322003 1 Sc d 1 117 0.309982 2 Cl py Vector 94 Occ=0.000000D+00 E= 1.360608D+00 MO Center= -1.0D+00, -7.5D-05, -2.9D-05, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.891212 1 Sc d -1 41 1.530016 1 Sc d -1 31 0.966052 1 Sc d -1 37 0.485202 1 Sc d 0 46 -0.446406 1 Sc d -1 42 0.388027 1 Sc d 0 39 0.283534 1 Sc d 2 32 0.243276 1 Sc d 0 44 0.237608 1 Sc d 2 34 0.152870 1 Sc d 2 Vector 95 Occ=0.000000D+00 E= 1.482775D+00 MO Center= -3.6D-01, -2.1D-05, -8.4D-06, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 -1.840820 2 Cl s 5 1.704656 1 Sc s 39 -1.407035 1 Sc d 2 112 1.266481 2 Cl px 21 -1.067726 1 Sc px 98 0.984979 2 Cl s 37 0.811414 1 Sc d 0 6 0.804720 1 Sc s 3 0.800705 1 Sc s 116 -0.766004 2 Cl px Vector 96 Occ=0.000000D+00 E= 1.642520D+00 MO Center= -1.0D+00, -1.0D-03, -1.4D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 41.966042 1 Sc pz 20 41.565885 1 Sc pz 22 31.670728 1 Sc py 19 31.368741 1 Sc py 26 0.606499 1 Sc pz 25 0.457709 1 Sc py 17 -0.317067 1 Sc pz 118 0.250896 2 Cl pz 16 -0.239284 1 Sc py 29 -0.208641 1 Sc pz Vector 97 Occ=0.000000D+00 E= 1.643095D+00 MO Center= -1.0D+00, -9.0D-04, 6.8D-04, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 41.959356 1 Sc py 19 41.559435 1 Sc py 23 -31.666002 1 Sc pz 20 -31.364190 1 Sc pz 25 0.606246 1 Sc py 26 -0.457524 1 Sc pz 16 -0.317287 1 Sc py 117 0.250929 2 Cl py 17 0.239450 1 Sc pz 28 -0.208573 1 Sc py Vector 98 Occ=0.000000D+00 E= 1.659427D+00 MO Center= -1.7D+00, 2.1D-03, 7.6D-04, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 54.478362 1 Sc px 18 52.573112 1 Sc px 115 4.758143 2 Cl s 7 -3.417940 1 Sc s 6 3.101270 1 Sc s 5 3.072081 1 Sc s 4 -1.992964 1 Sc s 3 0.976647 1 Sc s 49 -0.867444 1 Sc d 2 116 -0.806702 2 Cl px Vector 99 Occ=0.000000D+00 E= 1.782107D+00 MO Center= -9.9D-01, 7.4D-06, 2.7D-06, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.652195 1 Sc g 4 80 -0.553758 1 Sc g 0 82 0.491264 1 Sc g 2 77 -0.277525 1 Sc g -3 93 -0.140241 1 Sc g 4 89 0.119127 1 Sc g 0 91 -0.105604 1 Sc g 2 79 0.099800 1 Sc g -1 86 0.059712 1 Sc g -3 121 -0.057097 2 Cl d 0 Vector 100 Occ=0.000000D+00 E= 1.789045D+00 MO Center= -9.9D-01, 3.2D-05, 1.2D-05, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 0.921534 1 Sc g -3 79 -0.351760 1 Sc g -1 86 -0.197417 1 Sc g -3 84 0.194153 1 Sc g 4 80 -0.161862 1 Sc g 0 82 0.151851 1 Sc g 2 21 0.094445 1 Sc px 18 0.080084 1 Sc px 88 0.075421 1 Sc g -1 120 -0.066855 2 Cl d -1 Vector 101 Occ=0.000000D+00 E= 1.802785D+00 MO Center= -1.0D+00, -1.5D-05, 1.0D-06, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.707545 1 Sc g 3 81 0.655030 1 Sc g 1 22 -0.342943 1 Sc py 19 -0.340966 1 Sc py 78 -0.330899 1 Sc g -2 23 0.252287 1 Sc pz 20 0.250800 1 Sc pz 92 -0.163273 1 Sc g 3 76 -0.159343 1 Sc g -4 90 -0.151293 1 Sc g 1 Vector 102 Occ=0.000000D+00 E= 1.802846D+00 MO Center= -1.0D+00, -1.6D-05, -1.2D-05, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 0.894524 1 Sc g -2 76 0.360138 1 Sc g -4 23 0.299299 1 Sc pz 20 0.297564 1 Sc pz 81 0.263403 1 Sc g 1 83 0.255596 1 Sc g 3 22 0.219664 1 Sc py 19 0.218359 1 Sc py 87 -0.206448 1 Sc g -2 85 -0.083226 1 Sc g -4 Vector 103 Occ=0.000000D+00 E= 1.811225D+00 MO Center= -9.9D-01, 7.7D-06, 3.0D-06, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 4.797989 1 Sc px 18 4.324510 1 Sc px 5 -2.271477 1 Sc s 115 1.257949 2 Cl s 6 -0.953750 1 Sc s 3 -0.928845 1 Sc s 4 0.879194 1 Sc s 80 -0.664491 1 Sc g 0 82 -0.534852 1 Sc g 2 79 0.512517 1 Sc g -1 Vector 104 Occ=0.000000D+00 E= 1.814612D+00 MO Center= -1.0D+00, 1.6D-05, 6.2D-06, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 79 0.815124 1 Sc g -1 80 0.406703 1 Sc g 0 82 0.368503 1 Sc g 2 77 0.306400 1 Sc g -3 88 -0.187329 1 Sc g -1 89 -0.093577 1 Sc g 0 91 -0.084581 1 Sc g 2 21 -0.075610 1 Sc px 84 0.073338 1 Sc g 4 86 -0.070448 1 Sc g -3 Vector 105 Occ=0.000000D+00 E= 1.843389D+00 MO Center= -5.3D-01, -1.0D-04, -3.9D-05, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 36.970680 1 Sc px 18 33.262741 1 Sc px 5 -18.832262 1 Sc s 115 9.987081 2 Cl s 6 -8.078263 1 Sc s 3 -7.678693 1 Sc s 4 7.351876 1 Sc s 24 -2.573434 1 Sc px 116 -2.280880 2 Cl px 49 -1.545975 1 Sc d 2 Vector 106 Occ=0.000000D+00 E= 1.878450D+00 MO Center= -6.7D-01, -2.0D-05, -8.8D-06, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 6.228883 1 Sc pz 20 6.192755 1 Sc pz 22 4.691281 1 Sc py 19 4.664073 1 Sc py 81 0.590297 1 Sc g 1 118 0.579415 2 Cl pz 76 0.550109 1 Sc g -4 83 -0.536437 1 Sc g 3 117 0.436391 2 Cl py 108 -0.343529 2 Cl pz Vector 107 Occ=0.000000D+00 E= 1.878858D+00 MO Center= -6.7D-01, -2.0D-05, -6.3D-06, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 6.236953 1 Sc py 19 6.200796 1 Sc py 23 -4.697468 1 Sc pz 20 -4.670237 1 Sc pz 76 0.741075 1 Sc g -4 117 0.579623 2 Cl py 118 -0.436551 2 Cl pz 81 -0.425605 1 Sc g 1 83 0.425326 1 Sc g 3 107 -0.343759 2 Cl py Vector 108 Occ=0.000000D+00 E= 2.035188D+00 MO Center= -9.8D-01, 3.6D-05, 1.3D-05, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.803762 1 Sc f 1 61 0.622634 1 Sc f 3 66 -0.320246 1 Sc f 1 56 0.297713 1 Sc f -2 68 -0.248105 1 Sc f 3 63 -0.118554 1 Sc f -2 73 0.083171 1 Sc f 1 121 -0.067920 2 Cl d 0 75 0.064404 1 Sc f 3 123 -0.039207 2 Cl d 2 Vector 109 Occ=0.000000D+00 E= 2.048661D+00 MO Center= -9.8D-01, 2.2D-04, 8.0D-05, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.016539 1 Sc f -2 63 -0.401928 1 Sc f -2 59 -0.240921 1 Sc f 1 21 -0.181121 1 Sc px 61 -0.175037 1 Sc f 3 18 -0.150895 1 Sc px 70 0.104674 1 Sc f -2 66 0.098525 1 Sc f 1 120 0.080576 2 Cl d -1 5 0.075863 1 Sc s Vector 110 Occ=0.000000D+00 E= 2.057043D+00 MO Center= -1.0D+00, -6.2D-05, 6.6D-05, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 0.839043 1 Sc f 0 19 -0.580426 1 Sc py 22 -0.554924 1 Sc py 60 0.512822 1 Sc f 2 20 0.427629 1 Sc pz 23 0.408715 1 Sc pz 65 -0.348856 1 Sc f 0 57 0.324088 1 Sc f -1 55 0.234037 1 Sc f -3 67 -0.176347 1 Sc f 2 Vector 111 Occ=0.000000D+00 E= 2.057197D+00 MO Center= -9.9D-01, -7.3D-05, -1.1D-04, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.923721 1 Sc f -1 20 -0.516725 1 Sc pz 23 -0.493159 1 Sc pz 19 -0.379836 1 Sc py 58 -0.376923 1 Sc f 0 22 -0.362366 1 Sc py 64 -0.355426 1 Sc f -1 55 0.341323 1 Sc f -3 65 0.171861 1 Sc f 0 62 -0.162130 1 Sc f -3 Vector 112 Occ=0.000000D+00 E= 2.087232D+00 MO Center= -1.0D+00, -3.0D-03, -4.0D-03, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.815532 1 Sc px 18 2.552799 1 Sc px 5 -0.895468 1 Sc s 60 0.693921 1 Sc f 2 115 0.583282 2 Cl s 55 0.568251 1 Sc f -3 114 0.549449 2 Cl pz 58 -0.463574 1 Sc f 0 20 -0.454876 1 Sc pz 67 -0.449398 1 Sc f 2 Vector 113 Occ=0.000000D+00 E= 2.087303D+00 MO Center= -4.7D-01, 2.7D-03, 4.2D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 22.792318 1 Sc px 18 20.688442 1 Sc px 5 -7.230912 1 Sc s 115 4.688054 2 Cl s 4 2.867412 1 Sc s 3 -2.850711 1 Sc s 6 -2.683172 1 Sc s 24 -1.269313 1 Sc px 7 -1.023648 1 Sc s 49 -0.982345 1 Sc d 2 Vector 114 Occ=0.000000D+00 E= 2.087893D+00 MO Center= -1.0D+00, 2.9D-04, -2.7D-04, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.794789 1 Sc f -3 60 -0.602647 1 Sc f 2 113 0.552224 2 Cl py 62 -0.530124 1 Sc f -3 117 -0.446304 2 Cl py 19 -0.422071 1 Sc py 114 -0.415157 2 Cl pz 67 0.369880 1 Sc f 2 40 -0.361592 1 Sc d -2 118 0.335526 2 Cl pz Vector 115 Occ=0.000000D+00 E= 2.120255D+00 MO Center= -4.9D-01, -7.4D-05, -2.9D-05, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 14.647596 1 Sc px 21 8.705313 1 Sc px 115 -8.116234 2 Cl s 99 -5.020317 2 Cl s 5 3.785148 1 Sc s 7 2.941052 1 Sc s 112 2.888737 2 Cl px 44 2.570167 1 Sc d 2 34 2.315770 1 Sc d 2 24 2.261238 1 Sc px Vector 116 Occ=0.000000D+00 E= 2.342708D+00 MO Center= 1.3D+00, -6.9D-07, -6.7D-07, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 1.727808 2 Cl pz 108 -1.517071 2 Cl pz 23 -1.483661 1 Sc pz 20 -1.417948 1 Sc pz 110 1.308705 2 Cl py 107 -1.149085 2 Cl py 22 -1.123780 1 Sc py 114 -1.113643 2 Cl pz 19 -1.074007 1 Sc py 113 -0.843515 2 Cl py Vector 117 Occ=0.000000D+00 E= 2.342733D+00 MO Center= 1.3D+00, -6.7D-07, 4.7D-08, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 1.727720 2 Cl py 107 -1.516984 2 Cl py 22 -1.484836 1 Sc py 19 -1.419080 1 Sc py 111 -1.308639 2 Cl pz 108 1.149019 2 Cl pz 23 1.124663 1 Sc pz 113 -1.113657 2 Cl py 20 1.074857 1 Sc pz 114 0.843524 2 Cl pz Vector 118 Occ=0.000000D+00 E= 2.451907D+00 MO Center= 1.2D+00, 1.1D-06, 7.1D-07, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 0.940169 2 Cl d 0 126 -0.705955 2 Cl d 0 123 0.542812 2 Cl d 2 128 -0.407591 2 Cl d 2 120 -0.220305 2 Cl d -1 125 0.165412 2 Cl d -1 66 -0.132635 1 Sc f 1 93 0.115697 1 Sc g 4 68 -0.102754 1 Sc f 3 42 0.098005 1 Sc d 0 Vector 119 Occ=0.000000D+00 E= 2.452032D+00 MO Center= 1.2D+00, 3.4D-06, 1.2D-06, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.085405 2 Cl d -1 125 -0.815134 2 Cl d -1 121 0.190690 2 Cl d 0 63 0.168452 1 Sc f -2 86 0.163246 1 Sc g -3 126 -0.143194 2 Cl d 0 41 0.113516 1 Sc d -1 123 0.110157 2 Cl d 2 56 -0.093757 1 Sc f -2 128 -0.082774 2 Cl d 2 Vector 120 Occ=0.000000D+00 E= 2.672958D+00 MO Center= 9.1D-01, -3.3D-06, -1.7D-06, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 16.924813 1 Sc px 21 15.554482 1 Sc px 99 -2.895350 2 Cl s 109 2.092607 2 Cl px 6 -2.044028 1 Sc s 5 -2.009367 1 Sc s 44 1.353596 1 Sc d 2 4 1.252965 1 Sc s 115 1.207689 2 Cl s 34 1.131401 1 Sc d 2 Vector 121 Occ=0.000000D+00 E= 2.685572D+00 MO Center= 1.0D+00, 6.4D-07, 2.1D-06, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 2.501477 1 Sc pz 23 2.043062 1 Sc pz 19 1.896650 1 Sc py 22 1.549075 1 Sc py 127 -0.987726 2 Cl d 1 122 0.865045 2 Cl d 1 124 0.748905 2 Cl d -2 119 -0.655887 2 Cl d -2 114 -0.628312 2 Cl pz 43 -0.620808 1 Sc d 1 Vector 122 Occ=0.000000D+00 E= 2.685608D+00 MO Center= 1.0D+00, -3.9D-08, -1.5D-06, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.502136 1 Sc py 22 2.043726 1 Sc py 20 -1.897145 1 Sc pz 23 -1.549572 1 Sc pz 124 0.987737 2 Cl d -2 119 -0.865018 2 Cl d -2 127 0.748913 2 Cl d 1 122 -0.655866 2 Cl d 1 113 -0.628260 2 Cl py 40 0.620832 1 Sc d -2 Vector 123 Occ=0.000000D+00 E= 3.132153D+00 MO Center= 5.0D-01, -7.7D-06, -2.9D-06, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 17.444004 1 Sc px 21 11.925362 1 Sc px 99 -6.414856 2 Cl s 115 -5.312680 2 Cl s 109 3.536258 2 Cl px 5 2.613735 1 Sc s 34 2.480587 1 Sc d 2 44 2.247640 1 Sc d 2 7 2.086311 1 Sc s 112 2.022769 2 Cl px Vector 124 Occ=0.000000D+00 E= 9.878553D+00 MO Center= 1.3D+00, -6.4D-09, -2.9D-09, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.245357 2 Cl s 99 2.901198 2 Cl s 96 -2.690942 2 Cl s 98 -2.315529 2 Cl s 115 2.122811 2 Cl s 5 -2.053898 1 Sc s 21 1.444259 1 Sc px 112 -1.169827 2 Cl px 3 -0.977332 1 Sc s 44 -0.820214 1 Sc d 2 Vector 125 Occ=0.000000D+00 E= 2.602763D+01 MO Center= 1.2D+00, 1.1D-08, 1.7D-08, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 2.757590 2 Cl pz 102 2.735728 2 Cl pz 104 2.089195 2 Cl py 101 2.072632 2 Cl py 108 -1.968225 2 Cl pz 107 -1.491159 2 Cl py 111 1.076438 2 Cl pz 110 0.815527 2 Cl py 114 -0.481766 2 Cl pz 118 0.458743 2 Cl pz Vector 126 Occ=0.000000D+00 E= 2.602764D+01 MO Center= 1.2D+00, 8.1D-09, -8.9D-09, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 2.757590 2 Cl py 101 2.735728 2 Cl py 105 -2.089195 2 Cl pz 102 -2.072632 2 Cl pz 107 -1.968225 2 Cl py 108 1.491159 2 Cl pz 110 1.076438 2 Cl py 111 -0.815527 2 Cl pz 113 -0.481766 2 Cl py 117 0.458743 2 Cl py Vector 127 Occ=0.000000D+00 E= 2.744343D+01 MO Center= 1.2D+00, -5.3D-08, -2.0D-08, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 6.198044 1 Sc px 21 4.166627 1 Sc px 100 3.607122 2 Cl px 103 3.589367 2 Cl px 106 -2.868406 2 Cl px 99 -2.636569 2 Cl s 109 2.274728 2 Cl px 115 -1.538395 2 Cl s 5 1.252146 1 Sc s 34 1.052148 1 Sc d 2 Vector 128 Occ=0.000000D+00 E= 2.159095D+02 MO Center= 1.2D+00, -9.3D-11, -2.5D-11, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.920085 2 Cl s 94 -1.542774 2 Cl s 96 -1.464637 2 Cl s 97 1.012986 2 Cl s 99 0.657292 2 Cl s 98 -0.526616 2 Cl s 115 0.485605 2 Cl s 5 -0.468016 1 Sc s 21 0.314972 1 Sc px 112 -0.259903 2 Cl px alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 12 13 14 15 16 17 18 24 19 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.979 0.995 alpha 21 22 23 24 25 26 27 28 29 30 beta 20 21 22 23 25 26 27 28 29 30 overlap 1.000 1.000 1.000 0.993 0.999 0.994 0.994 0.999 0.967 0.971 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 34 35 36 40 37 38 39 overlap 0.988 0.995 0.998 0.966 0.970 0.999 0.846 0.878 0.997 0.997 alpha 41 42 43 44 45 46 47 48 49 50 beta 41 42 43 44 45 46 47 48 49 50 overlap 0.977 0.987 0.999 0.982 0.984 0.983 0.982 0.983 1.000 0.999 alpha 51 52 53 54 55 56 57 58 59 60 beta 51 52 53 54 55 56 57 58 60 59 overlap 0.999 0.999 0.999 0.999 1.000 1.000 0.981 0.996 0.999 0.999 alpha 61 62 63 64 65 66 67 68 69 70 beta 63 61 62 64 65 66 67 68 69 70 overlap 0.973 0.990 0.990 0.990 0.993 0.992 0.991 0.991 0.999 0.978 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 75 74 76 77 78 79 80 overlap 0.982 0.894 0.897 0.880 0.884 0.923 0.934 0.985 0.983 0.981 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 85 86 88 87 89 94 overlap 0.994 0.995 0.946 0.947 1.000 1.000 0.999 0.999 1.000 0.999 alpha 91 92 93 94 95 96 97 98 99 100 beta 90 91 93 92 95 96 97 98 100 99 overlap 1.000 0.854 0.993 0.847 0.999 0.991 0.991 0.999 1.000 0.983 alpha 101 102 103 104 105 106 107 108 109 110 beta 104 102 101 103 105 106 107 109 111 110 overlap 0.983 0.992 0.991 0.969 0.969 0.991 0.990 1.000 0.953 0.948 alpha 111 112 113 114 115 116 117 118 119 120 beta 108 112 114 113 115 116 117 119 118 120 overlap 1.000 0.949 0.948 0.992 0.998 1.000 1.000 0.995 0.995 1.000 alpha 121 122 123 124 125 126 127 128 beta 121 122 123 124 125 126 127 128 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 0.7510 (Exact = 0.7500) center of mass -------------- x = -0.04154372 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ 0.000000000000 0.000000000000 0.000000000000 0.000000000000 350.143476184825 0.000000000000 0.000000000000 0.000000000000 350.143476184825 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -19.000000 -18.000000 38.000000 1 1 0 0 -4.369621 -1.207290 -3.162331 0.000000 1 0 1 0 -0.000510 -0.000431 -0.000080 0.000000 1 0 0 1 -0.000177 -0.000147 -0.000030 0.000000 2 2 0 0 -11.248781 -91.236706 -87.253482 167.241407 2 1 1 0 0.002701 0.002908 -0.000207 0.000000 2 1 0 1 0.000950 0.001028 -0.000078 0.000000 2 0 2 0 -17.255115 -9.444310 -7.810804 0.000000 2 0 1 1 0.037873 0.038406 -0.000533 0.000000 2 0 0 2 -17.233298 -9.422193 -7.811105 0.000000 Task times cpu: 926.0s wall: 978.6s 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-b3lyp-162755.movecs Output is written to : homo-alpha.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 19 is plotted Grid minima (bohr) -28.345897-28.345897-28.345897 Grid maxima (bohr) 28.345898 28.345898 28.345898 max element 0.429991126789448 Task times cpu: 0.6s wall: 0.9s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-b3lyp-162755.movecs Output is written to : lumo-alpha.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 20 is plotted Grid minima (bohr) -28.345897-28.345897-28.345897 Grid maxima (bohr) 28.345898 28.345898 28.345898 max element 0.417858835558441 Task times cpu: 0.6s wall: 0.9s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-b3lyp-162755.movecs Output is written to : homo-beta.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : BETA The orbital 18 is plotted Grid minima (bohr) -28.345897-28.345897-28.345897 Grid maxima (bohr) 28.345898 28.345898 28.345898 max element 0.265279481071632 Task times cpu: 0.6s wall: 0.8s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-b3lyp-162755.movecs Output is written to : lumo-beta.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : BETA The orbital 19 is plotted Grid minima (bohr) -28.345897-28.345897-28.345897 Grid maxima (bohr) 28.345898 28.345898 28.345898 max element 0.373052924684904 Task times cpu: 0.6s wall: 0.8s NWChem Input Module ------------------- Summary of allocated global arrays ----------------------------------- No active global arrays 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 54 current total bytes 0 0 maximum total bytes 110808 96764072 maximum total K-bytes 111 96765 maximum total M-bytes 1 97 CITATION -------- Please cite the following reference when publishing results obtained with NWChem: E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, and R. J. Harrison "NWChem: Past, present, and future J. Chem. Phys. 152, 184102 (2020) doi:10.1063/5.0004997 AUTHORS ------- E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, 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, Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, 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. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. Total times cpu: 928.4s wall: 985.9s # MYMACHINENAME: Eric Bylaska - constance.pnl.gov :MYMACHINENAME