argument 1 = /people/bylaska/Work/SNWC/tifany-163714-perm/tifany-163714.nw ============================== echo of input deck ============================== permanent_dir /people/bylaska/Work/SNWC/tifany-163714-perm scratch_dir /people/bylaska/Work/SNWC/tifany-163714-perm ######################### START NWCHEM INPUT DECK - NWJOB 799859 ######################## # # queue_nwchem_JobId: 62e9872fa89ddcb0c9e58db8 # queue_nwchem_restart_count: 0 # #nwchem_input tifany-163714.nw #nwchem_output tifany-163714.out00 #nwchem_done tifany-163714.done # #mformula_off # #transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube # #permdir tifany-163714-perm #deletescratch yes #queuesave no # #machine econstance #cputime 23:00:00 #ncpus 48 #queue regular #account mq_bylaska # ######################### START NWCHEM INPUT DECK - NWJOB 163714 ######################## # # NWChemJobId: 62d7f6f7406132f41e624cdd # # NWChem Input Generation (tnt_submit5) - The current time is Wed Jul 20 05:37:05 2022 # - adding tag homolumoresubmitjob:74956:homolumoresubmitjob osmiles:[V]:osmiles to input deck. # # - pubchem_synonyms = ['7440-62-2', 'V', 'Vanadium', 'Vanadium, elemental', 'Vanadium dust', 'VANADIUM ION', 'Vanadium(1+)', 'Vanadium(3+)', 'Vanadium(III)', 'Vanadium metallicum', 'Vanadium 5+', 'vanadium(5+)', 'Vanadium(1+), ion', 'Vanadium, ion(3+)', # # - queue_number = 163714 # - mformula = V1 # - name = /srv/arrows/Projects/Work/homolumo-74956.xyz theory{dft} xc{pbe0} basis{unknown} solvation_type{COSMO} calculation_type{cb} ^{1} basisHZ{default} property{mo_coefficients} # - smiles = [V] # - csmiles = [V] # - InChI = InChI=1S/V # - InChIKey = LEONUFNNVUYDNQ-UHFFFAOYSA-N # - pubchem_cid = 23990 # - pubchem_smiles = [V] # - pubchem_iupac = vanadium # - pubchem_synonym0 = 7440-62-2 # - theory = dft # - pspw4 = False # - paw = False # - xc = pbe0 # - basis = unknown # - basisHZ = default # - theory_property = dft # - property_pspw4 = False # - property_paw = False # - xc_property = pbe0 # - basis_property = unknown # - basisHZ_property = default # - type = cb # - solvation_type = COSMO # - charge = 1 # - mult = 1 # - 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 # # # # # # # # # # # # # # # # # # # # # # # # # # # # # V # # # # # title "swnc: cb theory=dft xc=pbe0 formula=V1 charge=1 mult=1" # #vtag= homolumoresubmitjob:74956:homolumoresubmitjob osmiles:[V]:osmiles echo start dft-pbe0-163714 memory 1900 mb charge 1 geometry units angstroms print xyz noautosym noautoz V 0.000000 0.000000 0.000000 end basis "ao basis" cartesian print V library aug-cc-pVTZ end dft print "final vectors" direct noio grid nodisk mult 1 xc pbe0 iterations 5001 end unset scf:converged cosmo do_gasphase .true. rsolv 0.0 ifscrn 2 minbem 3 maxbem 3 radius 2.223000 end task dft energy ignore ### Generating HOMO and LUMO Gaussian cube files ### dplot TITLE HOMO_Orbital vectors dft-pbe0-163714.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 11 gaussian output homo-restricted.cube end task dplot dplot TITLE LUMO_Orbital vectors dft-pbe0-163714.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 12 gaussian output lumo-restricted.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 163714 ######################## # queue_name: nwchem :queue_name # label:tifany-163714.nw curdir=raspberry:/Projects/ForTifany/tifany-163714 :label # ARROWS_PASSWORD:05291999:ARROWS_PASSWORD #submit_machine:raspberry:submit_machine submit_dir:/media/Arrows/ForTifany/tifany-163714:submit_dir ######################### END NWCHEM INPUT DECK - NWJOB 799859 ######################## ================================================================================ 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 = node368.local program = /scratch/nwchem date = Wed Aug 3 04:07:45 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-163714-perm/tifany-163714.nw prefix = dft-pbe0-163714. data base = /people/bylaska/Work/SNWC/tifany-163714-perm/dft-pbe0-163714.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-163714-perm 0 scratch = /people/bylaska/Work/SNWC/tifany-163714-perm NWChem Input Module ------------------- swnc: cb theory=dft xc=pbe0 formula=V1 charge=1 mult=1 ------------------------------------------------------ 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 V 23.0000 0.00000000 0.00000000 0.00000000 Atomic Mass ----------- V 50.944000 Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 XYZ format geometry ------------------- 1 geometry V 0.00000000 0.00000000 0.00000000 library name resolved from: .nwchemrc library file name is: < /people/bylaska/nwchem-releases/nwchem/src/basis/libraries.bse/> Basis "ao basis" -> "" (spherical) ----- V (Vanadium) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 3.32185700E+06 0.000008 1 S 4.97435600E+05 0.000063 1 S 1.13202700E+05 0.000329 1 S 3.20633300E+04 0.001386 1 S 1.04596200E+04 0.005016 1 S 3.77550600E+03 0.016069 1 S 1.47204000E+03 0.045742 1 S 6.09933100E+02 0.112854 1 S 2.65263400E+02 0.225434 1 S 1.19860700E+02 0.314046 1 S 5.54489100E+01 0.226782 1 S 2.49837200E+01 0.073341 1 S 1.18805600E+01 0.110247 1 S 5.66031100E+00 0.113136 1 S 2.49570300E+00 0.019713 1 S 1.17786600E+00 -0.000472 1 S 5.20044000E-01 0.000186 1 S 1.15965000E-01 -0.000062 1 S 5.89380000E-02 0.000073 2 S 3.32185700E+06 -0.000005 2 S 4.97435600E+05 -0.000035 2 S 1.13202700E+05 -0.000184 2 S 3.20633300E+04 -0.000777 2 S 1.04596200E+04 -0.002820 2 S 3.77550600E+03 -0.009087 2 S 1.47204000E+03 -0.026271 2 S 6.09933100E+02 -0.067127 2 S 2.65263400E+02 -0.145113 2 S 1.19860700E+02 -0.241248 2 S 5.54489100E+01 -0.241631 2 S 2.49837200E+01 0.030674 2 S 1.18805600E+01 0.497041 2 S 5.66031100E+00 0.495887 2 S 2.49570300E+00 0.091819 2 S 1.17786600E+00 -0.005393 2 S 5.20044000E-01 0.000710 2 S 1.15965000E-01 -0.000636 2 S 5.89380000E-02 0.000598 3 S 3.32185700E+06 0.000001 3 S 4.97435600E+05 0.000007 3 S 1.13202700E+05 0.000038 3 S 3.20633300E+04 0.000161 3 S 1.04596200E+04 0.000585 3 S 3.77550600E+03 0.001898 3 S 1.47204000E+03 0.005551 3 S 6.09933100E+02 0.014606 3 S 2.65263400E+02 0.033430 3 S 1.19860700E+02 0.062357 3 S 5.54489100E+01 0.073124 3 S 2.49837200E+01 -0.019115 3 S 1.18805600E+01 -0.281725 3 S 5.66031100E+00 -0.448815 3 S 2.49570300E+00 0.092027 3 S 1.17786600E+00 0.711012 3 S 5.20044000E-01 0.430927 3 S 1.15965000E-01 0.026046 3 S 5.89380000E-02 -0.011010 4 S 3.32185700E+06 -0.000000 4 S 4.97435600E+05 -0.000003 4 S 1.13202700E+05 -0.000017 4 S 3.20633300E+04 -0.000073 4 S 1.04596200E+04 -0.000251 4 S 3.77550600E+03 -0.000873 4 S 1.47204000E+03 -0.002348 4 S 6.09933100E+02 -0.006853 4 S 2.65263400E+02 -0.013764 4 S 1.19860700E+02 -0.030847 4 S 5.54489100E+01 -0.025622 4 S 2.49837200E+01 -0.010051 4 S 1.18805600E+01 0.179533 4 S 5.66031100E+00 0.152240 4 S 2.49570300E+00 0.094839 4 S 1.17786600E+00 -1.014876 4 S 5.20044000E-01 0.230881 4 S 1.15965000E-01 2.113321 4 S 5.89380000E-02 -1.253048 5 S 3.32185700E+06 -0.000000 5 S 4.97435600E+05 -0.000002 5 S 1.13202700E+05 -0.000009 5 S 3.20633300E+04 -0.000037 5 S 1.04596200E+04 -0.000136 5 S 3.77550600E+03 -0.000439 5 S 1.47204000E+03 -0.001287 5 S 6.09933100E+02 -0.003382 5 S 2.65263400E+02 -0.007766 5 S 1.19860700E+02 -0.014480 5 S 5.54489100E+01 -0.017155 5 S 2.49837200E+01 0.004610 5 S 1.18805600E+01 0.068278 5 S 5.66031100E+00 0.116137 5 S 2.49570300E+00 -0.032770 5 S 1.17786600E+00 -0.228000 5 S 5.20044000E-01 -0.279399 5 S 1.15965000E-01 0.277116 5 S 5.89380000E-02 0.585300 6 S 3.32185700E+06 -0.000001 6 S 4.97435600E+05 -0.000005 6 S 1.13202700E+05 -0.000026 6 S 3.20633300E+04 -0.000119 6 S 1.04596200E+04 -0.000397 6 S 3.77550600E+03 -0.001427 6 S 1.47204000E+03 -0.003679 6 S 6.09933100E+02 -0.011308 6 S 2.65263400E+02 -0.021282 6 S 1.19860700E+02 -0.052183 6 S 5.54489100E+01 -0.035990 6 S 2.49837200E+01 -0.030888 6 S 1.18805600E+01 0.338066 6 S 5.66031100E+00 0.238956 6 S 2.49570300E+00 0.076091 6 S 1.17786600E+00 -2.408113 6 S 5.20044000E-01 2.633592 6 S 1.15965000E-01 -0.053585 6 S 5.89380000E-02 -2.230135 7 S 2.69460000E-02 1.000000 8 S 1.23200000E-02 1.000000 9 P 1.32732000E+04 0.000043 9 P 3.14212600E+03 0.000384 9 P 1.02058800E+03 0.002210 9 P 3.90440700E+02 0.009678 9 P 1.65504300E+02 0.033936 9 P 7.53200600E+01 0.095917 9 P 3.60550300E+01 0.208853 9 P 1.78043600E+01 0.330660 9 P 9.00292900E+00 0.332312 9 P 4.59454400E+00 0.158188 9 P 2.27676000E+00 0.022252 9 P 1.10117800E+00 -0.001565 9 P 5.18638000E-01 -0.001353 9 P 2.00565000E-01 -0.000265 9 P 8.12910000E-02 0.000029 10 P 1.32732000E+04 -0.000015 10 P 3.14212600E+03 -0.000131 10 P 1.02058800E+03 -0.000755 10 P 3.90440700E+02 -0.003325 10 P 1.65504300E+02 -0.011811 10 P 7.53200600E+01 -0.034256 10 P 3.60550300E+01 -0.077363 10 P 1.78043600E+01 -0.128456 10 P 9.00292900E+00 -0.135078 10 P 4.59454400E+00 0.020838 10 P 2.27676000E+00 0.320499 10 P 1.10117800E+00 0.460260 10 P 5.18638000E-01 0.295346 10 P 2.00565000E-01 0.049046 10 P 8.12910000E-02 -0.003824 11 P 1.32732000E+04 0.000009 11 P 3.14212600E+03 0.000075 11 P 1.02058800E+03 0.000479 11 P 3.90440700E+02 0.001906 11 P 1.65504300E+02 0.007512 11 P 7.53200600E+01 0.019530 11 P 3.60550300E+01 0.050402 11 P 1.78043600E+01 0.070685 11 P 9.00292900E+00 0.108775 11 P 4.59454400E+00 -0.058536 11 P 2.27676000E+00 -0.215448 11 P 1.10117800E+00 -0.677342 11 P 5.18638000E-01 0.585979 11 P 2.00565000E-01 1.129108 11 P 8.12910000E-02 -0.974051 12 P 1.32732000E+04 0.000004 12 P 3.14212600E+03 0.000039 12 P 1.02058800E+03 0.000223 12 P 3.90440700E+02 0.000996 12 P 1.65504300E+02 0.003498 12 P 7.53200600E+01 0.010296 12 P 3.60550300E+01 0.022962 12 P 1.78043600E+01 0.039208 12 P 9.00292900E+00 0.039943 12 P 4.59454400E+00 -0.007121 12 P 2.27676000E+00 -0.116225 12 P 1.10117800E+00 -0.169496 12 P 5.18638000E-01 -0.155374 12 P 2.00565000E-01 0.395022 12 P 8.12910000E-02 0.678908 13 P 1.32732000E+04 0.000004 13 P 3.14212600E+03 0.000032 13 P 1.02058800E+03 0.000183 13 P 3.90440700E+02 0.000802 13 P 1.65504300E+02 0.002862 13 P 7.53200600E+01 0.008287 13 P 3.60550300E+01 0.018870 13 P 1.78043600E+01 0.031307 13 P 9.00292900E+00 0.033660 13 P 4.59454400E+00 -0.009479 13 P 2.27676000E+00 -0.092313 13 P 1.10117800E+00 -0.148989 13 P 5.18638000E-01 -0.083644 13 P 2.00565000E-01 0.249339 13 P 8.12910000E-02 0.580515 14 P 3.17950000E-02 1.000000 15 P 1.24400000E-02 1.000000 16 D 7.76115000E+01 0.003595 16 D 2.29159000E+01 0.025210 16 D 8.27954000E+00 0.094786 16 D 3.30993000E+00 0.230363 16 D 1.35863000E+00 0.352894 16 D 5.41350000E-01 0.370414 16 D 2.02356000E-01 0.245718 17 D 7.76115000E+01 0.006001 17 D 2.29159000E+01 0.042206 17 D 8.27954000E+00 0.170751 17 D 3.30993000E+00 0.385518 17 D 1.35863000E+00 0.206204 17 D 5.41350000E-01 -0.778669 17 D 2.02356000E-01 -0.114721 18 D 7.76115000E+01 -0.003818 18 D 2.29159000E+01 -0.026717 18 D 8.27954000E+00 -0.103690 18 D 3.30993000E+00 -0.247689 18 D 1.35863000E+00 -0.311523 18 D 5.41350000E-01 -0.022827 18 D 2.02356000E-01 0.569726 19 D 6.75680000E-02 1.000000 20 D 2.25600000E-02 1.000000 21 F 1.77490000E+00 1.000000 22 F 4.12500000E-01 1.000000 23 F 1.31120000E-01 1.000000 24 G 1.13680000E+00 1.000000 25 G 3.84650000E-01 1.000000 Summary of "ao basis" -> "" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- V aug-cc-pVTZ 25 93 8s7p5d3f2g unset: warning: scf:converged is not in the database NWChem DFT Module ----------------- swnc: cb theory=dft xc=pbe0 formula=V1 charge=1 mult=1 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- V 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 0.00000000 0.00000000 0.00000000 2.223 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 128, 0 ) 0 number of -cosmo- surface points = 128 molecular surface = 62.100 angstrom**2 molecular volume = 46.016 angstrom**3 G(cav/disp) = 1.170 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 23.000 2.223 ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 1 No. of electrons : 22 Alpha electrons : 11 Beta electrons : 11 Charge : 1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 93 number of shells: 25 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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. --- ---------- --------- --------- --------- V 1.35 112 15.0 590 Grid pruning is: on Number of quadrature shells: 112 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: -942.82021292 Renormalizing density from 23.00 to 22 Non-variational initial energy ------------------------------ Total energy = -915.774671 1-e energy = -1237.866215 2-e energy = 322.091544 HOMO = -0.794524 LUMO = -0.794524 Time after variat. SCF: 55.9 Time prior to 1st pass: 55.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62252348 Stack Space remaining (MW): 62.26 62258620 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -942.6685420938 -9.43D+02 2.19D-01 1.20D+01 60.0 d= 0,ls=0.5,diis 2 -940.1481463164 2.52D+00 1.26D-01 2.27D+01 65.5 d= 0,ls=0.5,diis 3 -941.4108138629 -1.26D+00 1.20D-01 5.32D+00 70.0 d= 0,ls=0.5,diis 4 -942.4531182554 -1.04D+00 7.93D-03 1.21D+01 74.3 d= 0,ls=0.5,diis 5 -942.4192799683 3.38D-02 8.65D-04 1.27D+01 78.5 Resetting Diis d= 0,ls=0.5,diis 6 -942.4206831182 -1.40D-03 2.61D-02 1.27D+01 102.9 d= 0,ls=0.5,diis 7 -942.5527877970 -1.32D-01 1.62D-01 1.07D+01 108.3 d= 0,ls=0.5,diis 8 -943.0393966658 -4.87D-01 1.21D-01 5.95D+00 113.5 d= 0,ls=0.5,diis 9 -943.3042802678 -2.65D-01 1.44D-02 5.35D-01 119.0 d= 0,ls=0.5,diis 10 -943.3362046864 -3.19D-02 1.81D-03 2.91D-02 123.5 d= 0,ls=0.5,diis 11 -943.3388793525 -2.67D-03 7.66D-04 1.55D-03 128.3 d= 0,ls=0.5,diis 12 -943.3394084481 -5.29D-04 4.90D-04 5.97D-04 133.7 d= 0,ls=0.5,diis 13 -943.3398432152 -4.35D-04 3.86D-04 4.54D-04 137.7 d= 0,ls=0.5,diis 14 -943.3401853590 -3.42D-04 3.30D-04 3.74D-04 141.9 d= 0,ls=0.5,diis 15 -943.3404720519 -2.87D-04 2.29D-04 3.66D-04 147.2 d= 0,ls=0.5,diis 16 -943.3406660024 -1.94D-04 1.75D-04 4.17D-04 153.1 d= 0,ls=0.5,diis 17 -943.3408104236 -1.44D-04 1.42D-04 4.77D-04 159.2 d= 0,ls=0.5,diis 18 -943.3407689873 4.14D-05 1.09D-04 4.87D-04 163.8 d= 0,ls=0.5,diis 19 -943.3407320743 3.69D-05 5.13D-04 5.06D-04 169.3 d= 0,ls=0.5,diis 20 -943.3403762890 3.56D-04 4.88D-04 5.68D-04 174.1 d= 0,ls=0.5,diis 21 -943.3400687935 3.07D-04 5.54D-04 4.97D-04 180.1 d= 0,ls=0.5,diis 22 -943.3397549210 3.14D-04 4.84D-04 4.55D-04 184.5 d= 0,ls=0.5,diis 23 -943.3395176139 2.37D-04 5.43D-04 3.83D-04 190.0 d= 0,ls=0.5,diis 24 -943.3392875181 2.30D-04 4.62D-04 3.29D-04 195.5 d= 0,ls=0.5,diis 25 -943.3391284732 1.59D-04 3.93D-04 2.24D-04 200.9 d= 0,ls=0.5,diis 26 -943.3390180211 1.10D-04 3.45D-04 1.39D-04 206.4 d= 0,ls=0.5,diis 27 -943.3389376969 8.03D-05 2.86D-04 8.88D-05 211.3 d= 0,ls=0.5,diis 28 -943.3388849056 5.28D-05 2.09D-04 6.05D-05 216.6 d= 0,ls=0.5,diis 29 -943.3388558014 2.91D-05 1.70D-04 3.59D-05 222.8 d= 0,ls=0.5,diis 30 -943.3388362356 1.96D-05 1.37D-04 2.32D-05 228.0 d= 0,ls=0.5,diis 31 -943.3388236226 1.26D-05 1.10D-04 1.59D-05 233.3 d= 0,ls=0.5,diis 32 -943.3388154432 8.18D-06 8.86D-05 1.04D-05 239.0 d= 0,ls=0.5,diis 33 -943.3388101134 5.33D-06 7.17D-05 7.21D-06 244.4 d= 0,ls=0.5,diis 34 -943.3388066045 3.51D-06 5.88D-05 4.83D-06 249.6 d= 0,ls=0.5,diis 35 -943.3388042775 2.33D-06 4.82D-05 3.30D-06 254.6 d= 0,ls=0.5,diis 36 -943.3388027429 1.53D-06 4.03D-05 2.22D-06 259.1 d= 0,ls=0.5,diis 37 -943.3388017201 1.02D-06 3.47D-05 1.54D-06 263.4 d= 0,ls=0.5,diis 38 -943.3388010861 6.34D-07 2.85D-05 1.07D-06 269.3 d= 0,ls=0.5,diis 39 -943.3388006566 4.30D-07 2.50D-05 7.57D-07 273.6 d= 0,ls=0.5,diis 40 -943.3388003899 2.67D-07 2.15D-05 5.34D-07 279.1 d= 0,ls=0.5,diis 41 -943.3388002274 1.63D-07 1.75D-05 3.73D-07 284.0 d= 0,ls=0.5,diis 42 -943.3388001353 9.20D-08 1.62D-05 2.70D-07 288.2 d= 0,ls=0.5,diis 43 -943.3388001224 1.30D-08 1.28D-05 1.88D-07 294.4 d= 0,ls=0.5,diis 44 -943.3388001362 -1.38D-08 1.06D-05 1.41D-07 299.4 d= 0,ls=0.5,diis 45 -943.3388001662 -3.00D-08 8.80D-06 1.11D-07 303.5 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62251868 Stack Space remaining (MW): 62.26 62258620 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.5,diis 1 -943.4601952313 -1.21D-01 3.65D-04 5.03D-04 316.1 d= 0,ls=0.5,diis 2 -943.4604144920 -2.19D-04 5.12D-04 2.38D-04 323.3 d= 0,ls=0.5,diis 3 -943.4605014892 -8.70D-05 2.20D-04 8.90D-05 330.8 d= 0,ls=0.5,diis 4 -943.4605410603 -3.96D-05 1.06D-04 4.30D-05 337.5 d= 0,ls=0.5,diis 5 -943.4605602320 -1.92D-05 6.40D-05 1.71D-05 346.3 d= 0,ls=0.5,diis 6 -943.4605690759 -8.84D-06 4.33D-05 1.13D-05 354.7 d= 0,ls=0.5,diis 7 -943.4605736892 -4.61D-06 3.26D-05 6.25D-06 361.7 d= 0,ls=0.5,diis 8 -943.4605761358 -2.45D-06 2.36D-05 3.57D-06 369.2 d= 0,ls=0.5,diis 9 -943.4605774949 -1.36D-06 1.85D-05 1.91D-06 376.5 d= 0,ls=0.5,diis 10 -943.4605783203 -8.25D-07 1.33D-05 1.09D-06 383.5 d= 0,ls=0.5,diis 11 -943.4605786824 -3.62D-07 9.15D-06 5.79D-07 390.8 Total DFT energy = -943.460578826255 One electron energy = -1285.864978644016 Coulomb energy = 392.643258848207 Exchange-Corr. energy = -44.952072256531 Nuclear repulsion energy = 0.000000000000 COSMO energy = -5.286786773915 Numeric. integr. density = 21.999999999889 Total iterative time = 343.3s COSMO solvation results ----------------------- gas phase energy = -943.338800204566 sol phase energy = -943.460578826255 (electrostatic) solvation energy = 0.121778621688 ( 76.42 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.970785D+02 MO Center= -2.2D-12, -7.8D-12, 3.1D-13, r^2= 1.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.975724 1 V s 2 -0.219063 1 V s Vector 2 Occ=2.000000D+00 E=-2.225840D+01 MO Center= -2.8D-09, -9.9D-09, 3.8D-10, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.974014 1 V s 1 0.218524 1 V s 5 -0.025237 1 V s Vector 3 Occ=2.000000D+00 E=-1.874224D+01 MO Center= 5.9D-09, 5.5D-09, -9.4D-12, r^2= 2.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.711081 1 V py 9 0.702850 1 V px 22 -0.057569 1 V py 19 0.056965 1 V py 21 -0.056903 1 V px 18 0.056306 1 V px Vector 4 Occ=2.000000D+00 E=-1.874222D+01 MO Center= -3.6D-09, 2.7D-09, 4.0D-11, r^2= 2.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.711074 1 V px 10 -0.702860 1 V py 21 -0.057566 1 V px 18 0.056962 1 V px 22 0.056901 1 V py 19 -0.056304 1 V py Vector 5 Occ=2.000000D+00 E=-1.871117D+01 MO Center= -1.8D-10, -6.5D-10, -3.2D-10, r^2= 2.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.999832 1 V pz 23 -0.070186 1 V pz 20 0.069461 1 V pz Vector 6 Occ=2.000000D+00 E=-2.598480D+00 MO Center= -4.1D-08, -1.5D-07, 4.9D-09, r^2= 3.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.995515 1 V s Vector 7 Occ=2.000000D+00 E=-1.635887D+00 MO Center= 6.4D-08, 1.2D-08, 2.3D-09, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.719751 1 V py 12 0.691790 1 V px 22 -0.121894 1 V py 19 0.119381 1 V py 21 -0.117152 1 V px 18 0.114736 1 V px Vector 8 Occ=2.000000D+00 E=-1.635870D+00 MO Center= -6.9D-08, -3.1D-08, 2.1D-09, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.719754 1 V px 13 -0.691783 1 V py 21 -0.121900 1 V px 18 0.119388 1 V px 22 0.117160 1 V py 19 -0.114746 1 V py Vector 9 Occ=2.000000D+00 E=-1.583781D+00 MO Center= -1.6D-08, -5.8D-08, -2.4D-09, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.997886 1 V pz 20 0.190491 1 V pz 23 -0.189561 1 V pz Vector 10 Occ=2.000000D+00 E=-1.588524D-01 MO Center= -2.8D-08, -4.1D-08, 9.3D-10, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.699089 1 V d -1 33 0.699789 1 V d 1 46 0.069470 1 V d -1 48 0.069542 1 V d 1 41 0.048400 1 V d -1 43 0.048449 1 V d 1 Vector 11 Occ=2.000000D+00 E=-1.588468D-01 MO Center= 7.9D-09, -3.1D-08, 3.5D-09, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.699661 1 V d -1 33 -0.699003 1 V d 1 46 0.069549 1 V d -1 48 -0.069480 1 V d 1 41 0.048439 1 V d -1 43 -0.048395 1 V d 1 Vector 12 Occ=0.000000D+00 E=-8.531428D-02 MO Center= -1.6D-07, -5.6D-07, 2.3D-08, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.565876 1 V s 7 0.348979 1 V s 4 0.106965 1 V s 3 -0.059044 1 V s 8 0.045729 1 V s 6 -0.043899 1 V s Vector 13 Occ=0.000000D+00 E=-4.653487D-02 MO Center= 7.1D-09, 2.6D-08, 1.6D-09, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.970800 1 V d -2 45 0.132626 1 V d -2 40 0.077661 1 V d -2 50 0.036268 1 V d -2 35 0.026588 1 V d -2 Vector 14 Occ=0.000000D+00 E=-4.636254D-02 MO Center= 7.6D-09, 2.7D-08, 1.7D-09, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.971167 1 V d 2 49 0.131623 1 V d 2 44 0.077431 1 V d 2 54 0.036334 1 V d 2 39 0.026480 1 V d 2 Vector 15 Occ=0.000000D+00 E= 2.339066D-03 MO Center= -1.9D-08, -1.0D-07, -3.1D-07, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 0.664082 1 V pz 23 0.442622 1 V pz 26 0.201756 1 V pz 20 -0.151956 1 V pz 28 -0.052138 1 V py 27 -0.048053 1 V px 14 -0.038322 1 V pz 22 -0.031319 1 V py 21 -0.028684 1 V px Vector 16 Occ=0.000000D+00 E= 3.904739D-03 MO Center= -2.8D-08, -1.2D-07, 9.6D-08, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.927595 1 V d 0 47 0.178802 1 V d 0 52 0.130900 1 V d 0 42 0.101151 1 V d 0 8 0.034897 1 V s 37 0.033653 1 V d 0 Vector 17 Occ=0.000000D+00 E= 5.471136D-03 MO Center= -8.1D-07, 7.1D-07, 1.4D-08, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 -0.518621 1 V py 27 0.501226 1 V px 22 -0.299638 1 V py 21 0.289610 1 V px 25 -0.099839 1 V py 24 0.096399 1 V px 19 0.078168 1 V py 18 -0.075589 1 V px Vector 18 Occ=0.000000D+00 E= 5.514834D-03 MO Center= 1.3D-06, 1.2D-06, 1.9D-07, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.516696 1 V px 28 0.498552 1 V py 21 0.298429 1 V px 22 0.287908 1 V py 24 0.098608 1 V px 25 0.095235 1 V py 29 0.078660 1 V pz 18 -0.078146 1 V px 19 -0.075327 1 V py 23 0.049836 1 V pz Vector 19 Occ=0.000000D+00 E= 1.849792D-02 MO Center= -7.8D-07, -2.8D-06, 6.4D-08, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -2.323568 1 V s 7 2.158450 1 V s 5 -0.563126 1 V s 3 -0.313631 1 V s 4 0.272836 1 V s 6 -0.175151 1 V s 2 -0.062497 1 V s 32 0.027046 1 V d 0 52 -0.026096 1 V d 0 Vector 20 Occ=0.000000D+00 E= 4.398134D-02 MO Center= 8.6D-08, 2.0D-07, -3.6D-07, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 -1.410636 1 V pz 26 1.380065 1 V pz 20 1.368728 1 V pz 23 -1.287329 1 V pz 19 -0.192142 1 V py 28 0.185006 1 V py 18 -0.182351 1 V px 25 -0.179709 1 V py 22 0.178573 1 V py 27 0.175131 1 V px Vector 21 Occ=0.000000D+00 E= 4.528033D-02 MO Center= -6.0D-07, 7.1D-07, -2.3D-09, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.087437 1 V px 19 -1.070431 1 V py 21 -1.012365 1 V px 22 0.996549 1 V py 27 -1.001390 1 V px 24 0.993503 1 V px 28 0.985847 1 V py 25 -0.978024 1 V py 12 -0.070144 1 V px 13 0.069049 1 V py Vector 22 Occ=0.000000D+00 E= 4.532941D-02 MO Center= 1.1D-06, 1.2D-06, 2.9D-07, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.070499 1 V py 18 1.055193 1 V px 22 -0.996686 1 V py 21 -0.982435 1 V px 28 -0.984163 1 V py 25 0.977149 1 V py 27 -0.970054 1 V px 24 0.963207 1 V px 20 0.258702 1 V pz 26 0.254680 1 V pz Vector 23 Occ=0.000000D+00 E= 5.667507D-02 MO Center= 4.2D-08, -3.9D-08, 4.0D-09, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 0.789045 1 V d 1 51 0.721562 1 V d -1 48 -0.098898 1 V d 1 46 -0.090438 1 V d -1 33 -0.060953 1 V d 1 31 -0.055735 1 V d -1 54 0.034966 1 V d 2 43 0.033088 1 V d 1 41 0.030258 1 V d -1 Vector 24 Occ=0.000000D+00 E= 5.668277D-02 MO Center= -7.6D-08, -8.4D-08, -8.5D-09, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.789107 1 V d -1 53 -0.721554 1 V d 1 46 -0.098931 1 V d -1 48 0.090455 1 V d 1 31 -0.060962 1 V d -1 33 0.055724 1 V d 1 50 -0.034292 1 V d -2 41 0.033094 1 V d -1 7 -0.031150 1 V s 43 -0.030263 1 V d 1 Vector 25 Occ=0.000000D+00 E= 6.183394D-02 MO Center= -2.2D-08, -7.6D-08, -2.2D-09, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 1.088547 1 V d -2 45 -0.179406 1 V d -2 30 -0.115075 1 V d -2 40 0.047152 1 V d -2 53 -0.028042 1 V d 1 Vector 26 Occ=0.000000D+00 E= 6.193768D-02 MO Center= -2.1D-08, -7.5D-08, -2.2D-09, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.089306 1 V d 2 49 -0.180865 1 V d 2 34 -0.114041 1 V d 2 44 0.047479 1 V d 2 51 -0.027508 1 V d -1 Vector 27 Occ=0.000000D+00 E= 6.371383D-02 MO Center= -1.3D-08, -4.6D-08, 1.3D-09, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.091059 1 V d 0 7 0.226264 1 V s 32 -0.222546 1 V d 0 47 -0.222378 1 V d 0 5 -0.154898 1 V s 8 -0.136540 1 V s 3 -0.061819 1 V s 4 0.036029 1 V s 42 0.030080 1 V d 0 Vector 28 Occ=0.000000D+00 E= 1.192064D-01 MO Center= -4.4D-07, -1.6D-06, 5.8D-08, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 5.819320 1 V s 5 -4.740238 1 V s 8 -2.508347 1 V s 3 -1.740918 1 V s 4 1.065850 1 V s 6 -0.767737 1 V s 2 -0.341477 1 V s 1 -0.128556 1 V s 52 -0.047328 1 V d 0 47 0.031449 1 V d 0 Vector 29 Occ=0.000000D+00 E= 1.759967D-01 MO Center= 6.3D-07, 6.4D-07, -5.2D-07, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 4.903468 1 V py 21 4.722796 1 V px 23 -4.049636 1 V pz 19 -3.744353 1 V py 18 -3.606293 1 V px 20 3.113959 1 V pz 25 -1.523045 1 V py 24 -1.467117 1 V px 26 1.218427 1 V pz 28 0.616376 1 V py Vector 30 Occ=0.000000D+00 E= 1.761628D-01 MO Center= -4.6D-07, 4.3D-07, 4.9D-09, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 5.629835 1 V px 22 -5.470996 1 V py 18 -4.298606 1 V px 19 4.177324 1 V py 24 -1.748744 1 V px 25 1.699395 1 V py 27 0.707505 1 V px 28 -0.687542 1 V py 12 0.200532 1 V px 15 -0.197597 1 V px Vector 31 Occ=0.000000D+00 E= 1.766892D-01 MO Center= 1.9D-07, 1.7D-07, 4.7D-07, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 7.038428 1 V pz 20 -5.410977 1 V pz 21 2.762007 1 V px 22 2.766531 1 V py 18 -2.108416 1 V px 19 -2.111690 1 V py 26 -2.117219 1 V pz 24 -0.857758 1 V px 25 -0.859481 1 V py 29 0.854455 1 V pz Vector 32 Occ=0.000000D+00 E= 2.137306D-01 MO Center= -2.6D-08, -2.0D-09, -2.7D-09, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.028119 1 V d 1 46 0.904750 1 V d -1 53 -0.538797 1 V d 1 51 -0.474144 1 V d -1 33 -0.340769 1 V d 1 31 -0.299875 1 V d -1 43 -0.110013 1 V d 1 41 -0.096812 1 V d -1 38 -0.054784 1 V d 1 36 -0.048210 1 V d -1 Vector 33 Occ=0.000000D+00 E= 2.137429D-01 MO Center= 3.3D-08, 2.3D-08, -5.3D-09, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 1.028177 1 V d -1 48 -0.904748 1 V d 1 51 -0.538807 1 V d -1 53 0.474126 1 V d 1 31 -0.340799 1 V d -1 33 0.299877 1 V d 1 41 -0.110013 1 V d -1 43 0.096803 1 V d 1 36 -0.054785 1 V d -1 38 0.048207 1 V d 1 Vector 34 Occ=0.000000D+00 E= 2.281419D-01 MO Center= 8.0D-09, 2.9D-08, 1.9D-09, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.363763 1 V d -2 50 -0.688563 1 V d -2 30 -0.494281 1 V d -2 40 -0.152682 1 V d -2 35 -0.073833 1 V d -2 48 -0.025871 1 V d 1 Vector 35 Occ=0.000000D+00 E= 2.288829D-01 MO Center= 8.0D-09, 2.9D-08, 1.8D-09, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.363746 1 V d 2 54 -0.687383 1 V d 2 34 -0.493571 1 V d 2 44 -0.152708 1 V d 2 39 -0.073903 1 V d 2 Vector 36 Occ=0.000000D+00 E= 2.364387D-01 MO Center= -3.1D-09, -1.1D-08, -2.7D-09, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 1.369582 1 V d 0 52 -0.676540 1 V d 0 32 -0.572902 1 V d 0 5 0.277248 1 V s 7 -0.246070 1 V s 42 -0.195037 1 V d 0 4 -0.111618 1 V s 3 0.095152 1 V s 37 -0.087676 1 V d 0 8 0.087218 1 V s Vector 37 Occ=0.000000D+00 E= 4.273909D-01 MO Center= 6.6D-09, 2.4D-08, -1.2D-09, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.017449 1 V f -2 63 -0.038248 1 V f -2 Vector 38 Occ=0.000000D+00 E= 4.282989D-01 MO Center= 6.2D-09, 2.2D-08, -1.2D-09, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 1.017266 1 V f 2 67 -0.037957 1 V f 2 Vector 39 Occ=0.000000D+00 E= 4.403141D-01 MO Center= 1.3D-08, 1.1D-08, 1.3D-09, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.763120 1 V f -1 73 -0.656526 1 V f 1 19 -0.382057 1 V py 22 0.373349 1 V py 18 -0.329025 1 V px 21 0.321474 1 V px 72 -0.156863 1 V f 0 23 -0.140908 1 V pz 20 0.128150 1 V pz 64 -0.032113 1 V f -1 Vector 40 Occ=0.000000D+00 E= 4.403521D-01 MO Center= -9.7D-09, 1.7D-09, -1.1D-09, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.770244 1 V f 1 71 0.666416 1 V f -1 18 0.388365 1 V px 21 -0.379535 1 V px 19 -0.335886 1 V py 22 0.328229 1 V py 66 -0.032395 1 V f 1 64 -0.028028 1 V f -1 Vector 41 Occ=0.000000D+00 E= 4.424341D-01 MO Center= 2.4D-09, 7.7D-09, -6.3D-09, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 1.008300 1 V f 0 23 0.767500 1 V pz 20 -0.687151 1 V pz 73 -0.115695 1 V f 1 71 0.106498 1 V f -1 26 -0.077645 1 V pz 18 -0.075220 1 V px 21 0.074090 1 V px 19 -0.073057 1 V py 22 0.071519 1 V py Vector 42 Occ=0.000000D+00 E= 4.467763D-01 MO Center= -2.4D-07, -8.5D-07, 2.8D-08, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.230292 1 V s 7 -5.658385 1 V s 4 -4.059382 1 V s 3 2.906800 1 V s 6 2.369155 1 V s 8 1.705956 1 V s 2 0.564396 1 V s 1 0.212896 1 V s 47 -0.046535 1 V d 0 42 0.033075 1 V d 0 Vector 43 Occ=0.000000D+00 E= 4.468010D-01 MO Center= 2.1D-08, 2.6D-08, 3.9D-09, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.970365 1 V f 3 69 0.303811 1 V f -3 18 -0.045110 1 V px 21 0.044663 1 V px 68 -0.036128 1 V f 3 73 -0.029305 1 V f 1 Vector 44 Occ=0.000000D+00 E= 4.468065D-01 MO Center= -2.9D-10, 4.0D-08, 1.1D-09, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 0.970402 1 V f -3 75 -0.303751 1 V f 3 19 -0.044483 1 V py 22 0.044022 1 V py 62 -0.036126 1 V f -3 71 0.028081 1 V f -1 Vector 45 Occ=0.000000D+00 E= 6.261762D-01 MO Center= -1.7D-07, 3.3D-07, 5.2D-09, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 -24.469604 1 V py 19 23.481452 1 V py 21 4.411202 1 V px 18 -4.233075 1 V px 25 1.613092 1 V py 16 0.874676 1 V py 28 -0.508742 1 V py 13 -0.327075 1 V py 24 -0.290791 1 V px 23 0.271947 1 V pz Vector 46 Occ=0.000000D+00 E= 6.261809D-01 MO Center= 2.1D-07, -1.9D-07, 5.0D-09, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -24.466501 1 V px 18 23.478458 1 V px 22 -4.404921 1 V py 19 4.227030 1 V py 24 1.612891 1 V px 15 0.874571 1 V px 23 0.530448 1 V pz 20 -0.510321 1 V pz 27 -0.508677 1 V px 12 -0.327034 1 V px Vector 47 Occ=0.000000D+00 E= 6.344450D-01 MO Center= -8.3D-08, -3.0D-07, -2.3D-09, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -25.141394 1 V pz 20 24.172858 1 V pz 26 1.619888 1 V pz 17 0.874401 1 V pz 29 -0.511283 1 V pz 21 -0.464277 1 V px 18 0.445287 1 V px 22 -0.350680 1 V py 14 -0.336537 1 V pz 19 0.336053 1 V py Vector 48 Occ=0.000000D+00 E= 7.420721D-01 MO Center= -1.0D-07, 6.7D-08, -1.7D-08, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.393817 1 V d 1 41 1.076653 1 V d -1 48 -0.767199 1 V d 1 46 -0.592622 1 V d -1 33 0.571622 1 V d 1 38 0.479270 1 V d 1 31 0.441550 1 V d -1 36 0.370212 1 V d -1 53 0.264455 1 V d 1 51 0.204278 1 V d -1 Vector 49 Occ=0.000000D+00 E= 7.420793D-01 MO Center= 1.9D-07, 2.4D-07, -1.5D-08, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.394102 1 V d -1 43 -1.076704 1 V d 1 46 -0.767359 1 V d -1 48 0.592655 1 V d 1 31 0.571737 1 V d -1 36 0.479368 1 V d -1 33 -0.441570 1 V d 1 38 -0.370229 1 V d 1 51 0.264508 1 V d -1 53 -0.204288 1 V d 1 Vector 50 Occ=0.000000D+00 E= 7.489384D-01 MO Center= 7.2D-08, 2.6D-07, 6.6D-09, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.760255 1 V d -2 45 -0.966029 1 V d -2 30 0.710482 1 V d -2 35 0.605281 1 V d -2 50 0.331203 1 V d -2 43 -0.035035 1 V d 1 Vector 51 Occ=0.000000D+00 E= 7.493112D-01 MO Center= 7.1D-08, 2.6D-07, 6.6D-09, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.760039 1 V d 2 49 -0.965829 1 V d 2 34 0.710522 1 V d 2 39 0.605111 1 V d 2 54 0.331064 1 V d 2 41 -0.032427 1 V d -1 43 -0.031234 1 V d 1 Vector 52 Occ=0.000000D+00 E= 7.771419D-01 MO Center= 1.4D-08, 5.1D-08, -1.4D-08, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.763406 1 V d 0 47 -0.942301 1 V d 0 32 0.687067 1 V d 0 37 0.614178 1 V d 0 52 0.321938 1 V d 0 5 -0.162112 1 V s 7 0.105218 1 V s 4 0.087092 1 V s 3 -0.066308 1 V s 6 -0.057102 1 V s Vector 53 Occ=0.000000D+00 E= 1.381440D+00 MO Center= -2.6D-08, -9.3D-08, 3.2D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 1.131065 1 V f -2 70 -0.536075 1 V f -2 56 0.046118 1 V f -2 Vector 54 Occ=0.000000D+00 E= 1.381685D+00 MO Center= -2.6D-08, -9.4D-08, 3.2D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 1.131063 1 V f 2 74 -0.536327 1 V f 2 60 0.046138 1 V f 2 Vector 55 Occ=0.000000D+00 E= 1.391282D+00 MO Center= -3.3D-08, -1.2D-07, 2.9D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.111622 1 V f 3 75 -0.527129 1 V f 3 62 0.205357 1 V f -3 69 -0.097381 1 V f -3 61 0.046827 1 V f 3 Vector 56 Occ=0.000000D+00 E= 1.391283D+00 MO Center= -3.3D-08, -1.2D-07, 2.9D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 1.111624 1 V f -3 69 -0.527133 1 V f -3 68 -0.205359 1 V f 3 75 0.097382 1 V f 3 55 0.046828 1 V f -3 Vector 57 Occ=0.000000D+00 E= 1.404404D+00 MO Center= -1.8D-08, -1.1D-07, 4.8D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 1.100698 1 V f -1 71 -0.517763 1 V f -1 66 0.261083 1 V f 1 19 0.235287 1 V py 22 -0.234726 1 V py 73 -0.122811 1 V f 1 18 -0.055734 1 V px 21 0.055601 1 V px 57 0.044076 1 V f -1 Vector 58 Occ=0.000000D+00 E= 1.404406D+00 MO Center= -3.8D-08, -8.8D-08, 4.9D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.100691 1 V f 1 73 -0.517764 1 V f 1 64 -0.261117 1 V f -1 18 -0.235244 1 V px 21 0.234679 1 V px 71 0.122829 1 V f -1 19 -0.055928 1 V py 22 0.055794 1 V py 59 0.044076 1 V f 1 Vector 59 Occ=0.000000D+00 E= 1.413668D+00 MO Center= -2.8D-08, -9.9D-08, 5.0D-09, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -1.381742 1 V pz 20 1.370935 1 V pz 65 1.130663 1 V f 0 72 -0.528531 1 V f 0 58 0.045069 1 V f 0 26 0.039547 1 V pz Vector 60 Occ=0.000000D+00 E= 1.641790D+00 MO Center= 3.4D-08, 1.2D-07, -3.4D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.785080 1 V g 3 86 0.673600 1 V g -3 83 -0.060823 1 V g 3 77 -0.052186 1 V g -3 Vector 61 Occ=0.000000D+00 E= 1.641790D+00 MO Center= 3.3D-08, 1.2D-07, -3.4D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 0.785082 1 V g -3 92 -0.673600 1 V g 3 77 -0.060824 1 V g -3 83 0.052186 1 V g 3 Vector 62 Occ=0.000000D+00 E= 1.652959D+00 MO Center= 2.7D-08, 9.8D-08, -5.3D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 1.034825 1 V g -2 78 -0.081053 1 V g -2 Vector 63 Occ=0.000000D+00 E= 1.653260D+00 MO Center= 2.7D-08, 9.8D-08, -5.3D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 1.034804 1 V g 2 82 -0.081022 1 V g 2 Vector 64 Occ=0.000000D+00 E= 1.654506D+00 MO Center= 4.5D-08, 1.6D-07, 1.2D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 1.034090 1 V g -4 76 -0.079114 1 V g -4 Vector 65 Occ=0.000000D+00 E= 1.654564D+00 MO Center= 4.5D-08, 1.6D-07, 1.2D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 1.034077 1 V g 4 84 -0.079106 1 V g 4 Vector 66 Occ=0.000000D+00 E= 1.661932D+00 MO Center= -4.2D-08, 7.1D-08, -6.6D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.796595 1 V g -1 90 0.660574 1 V g 1 79 -0.062544 1 V g -1 81 -0.051865 1 V g 1 Vector 67 Occ=0.000000D+00 E= 1.661932D+00 MO Center= 8.4D-08, 8.2D-08, -6.9D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 90 0.796644 1 V g 1 88 -0.660579 1 V g -1 81 -0.062547 1 V g 1 79 0.051865 1 V g -1 Vector 68 Occ=0.000000D+00 E= 1.669556D+00 MO Center= 1.8D-08, 6.4D-08, -7.6D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 1.034928 1 V g 0 80 -0.081771 1 V g 0 5 0.032330 1 V s 42 0.029437 1 V d 0 Vector 69 Occ=0.000000D+00 E= 2.204564D+00 MO Center= -7.1D-06, -8.6D-06, -2.6D-08, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 -38.880001 1 V py 19 38.664426 1 V py 21 -32.260108 1 V px 18 32.081237 1 V px 16 -0.856871 1 V py 15 -0.710974 1 V px 25 0.615426 1 V py 24 0.510641 1 V px 13 -0.291202 1 V py 12 -0.241620 1 V px Vector 70 Occ=0.000000D+00 E= 2.204572D+00 MO Center= 3.7D-06, -3.3D-06, -1.1D-08, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -38.880172 1 V px 18 38.664595 1 V px 22 32.259650 1 V py 19 -32.080783 1 V py 15 -0.856877 1 V px 16 0.710970 1 V py 24 0.615428 1 V px 25 -0.510632 1 V py 12 -0.291202 1 V px 13 0.241616 1 V py Vector 71 Occ=0.000000D+00 E= 2.220648D+00 MO Center= 3.2D-06, 1.2D-05, 4.4D-07, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.155790 1 V s 6 5.011608 1 V s 4 -3.525631 1 V s 3 2.841901 1 V s 7 -2.707015 1 V s 8 0.782680 1 V s 2 0.556690 1 V s 1 0.209035 1 V s 37 0.071719 1 V d 0 42 0.057228 1 V d 0 Vector 72 Occ=0.000000D+00 E= 2.238364D+00 MO Center= -3.6D-08, -1.3D-07, -3.9D-07, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -50.318291 1 V pz 20 50.040898 1 V pz 17 -1.120244 1 V pz 26 0.790746 1 V pz 14 -0.374988 1 V pz 29 -0.245210 1 V pz 22 0.201265 1 V py 19 -0.200166 1 V py 11 -0.089976 1 V pz 21 -0.037137 1 V px Vector 73 Occ=0.000000D+00 E= 2.832189D+00 MO Center= 3.4D-08, 1.2D-07, -2.0D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.808597 1 V d -2 40 1.371096 1 V d -2 30 0.860818 1 V d -2 45 -0.458258 1 V d -2 50 0.151275 1 V d -2 Vector 74 Occ=0.000000D+00 E= 2.832390D+00 MO Center= 3.4D-08, 1.2D-07, -2.8D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.808607 1 V d 2 44 1.371193 1 V d 2 34 0.860864 1 V d 2 49 -0.458247 1 V d 2 54 0.151263 1 V d 2 Vector 75 Occ=0.000000D+00 E= 2.843443D+00 MO Center= 7.8D-08, 9.2D-08, -4.5D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.361085 1 V d -1 38 -1.190628 1 V d 1 41 1.031641 1 V d -1 43 -0.902442 1 V d 1 31 0.644149 1 V d -1 33 -0.563479 1 V d 1 46 -0.344408 1 V d -1 48 0.301276 1 V d 1 51 0.113840 1 V d -1 53 -0.099583 1 V d 1 Vector 76 Occ=0.000000D+00 E= 2.843447D+00 MO Center= -4.0D-08, 4.2D-08, -4.0D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.361086 1 V d 1 36 1.190616 1 V d -1 43 1.031641 1 V d 1 41 0.902432 1 V d -1 33 0.644148 1 V d 1 31 0.563471 1 V d -1 48 -0.344407 1 V d 1 46 -0.301272 1 V d -1 53 0.113840 1 V d 1 51 0.099582 1 V d -1 Vector 77 Occ=0.000000D+00 E= 2.880735D+00 MO Center= 9.5D-09, 3.4D-08, -7.3D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.803348 1 V d 0 42 1.359086 1 V d 0 32 0.855980 1 V d 0 47 -0.452710 1 V d 0 5 -0.292373 1 V s 6 -0.186037 1 V s 52 0.149429 1 V d 0 4 0.121049 1 V s 3 -0.099920 1 V s 7 0.089579 1 V s Vector 78 Occ=0.000000D+00 E= 4.877820D+00 MO Center= -4.4D-08, -1.6D-07, 2.5D-09, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 1.059877 1 V f 3 68 -0.483353 1 V f 3 75 0.174246 1 V f 3 55 0.145141 1 V f -3 62 -0.066191 1 V f -3 Vector 79 Occ=0.000000D+00 E= 4.877820D+00 MO Center= -4.4D-08, -1.6D-07, 2.5D-09, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.059877 1 V f -3 62 -0.483353 1 V f -3 69 0.174246 1 V f -3 61 -0.145141 1 V f 3 68 0.066191 1 V f 3 Vector 80 Occ=0.000000D+00 E= 4.908099D+00 MO Center= -3.9D-08, -1.4D-07, 4.7D-09, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.069806 1 V f -2 63 -0.486253 1 V f -2 70 0.174814 1 V f -2 Vector 81 Occ=0.000000D+00 E= 4.908144D+00 MO Center= -3.8D-08, -1.4D-07, 4.7D-09, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.069806 1 V f 2 67 -0.486279 1 V f 2 74 0.174839 1 V f 2 Vector 82 Occ=0.000000D+00 E= 4.929839D+00 MO Center= -6.2D-08, -1.3D-07, 6.8D-09, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.775557 1 V f -1 59 -0.736927 1 V f 1 64 -0.351838 1 V f -1 66 0.334314 1 V f 1 71 0.126394 1 V f -1 73 -0.120099 1 V f 1 Vector 83 Occ=0.000000D+00 E= 4.929852D+00 MO Center= -6.5D-09, -1.1D-07, 6.8D-09, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.775562 1 V f 1 57 0.736880 1 V f -1 66 -0.351840 1 V f 1 64 -0.334292 1 V f -1 73 0.126395 1 V f 1 71 0.120091 1 V f -1 Vector 84 Occ=0.000000D+00 E= 4.936117D+00 MO Center= -3.4D-08, -1.2D-07, 7.0D-09, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.069806 1 V f 0 65 -0.485012 1 V f 0 72 0.174139 1 V f 0 20 -0.052445 1 V pz 23 0.051993 1 V pz Vector 85 Occ=0.000000D+00 E= 5.172023D+00 MO Center= 4.9D-08, 1.8D-07, 1.7D-09, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.125149 1 V g -4 85 -0.450485 1 V g -4 Vector 86 Occ=0.000000D+00 E= 5.172046D+00 MO Center= 4.9D-08, 1.8D-07, 1.7D-09, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 1.125149 1 V g 4 93 -0.450492 1 V g 4 Vector 87 Occ=0.000000D+00 E= 5.188035D+00 MO Center= 3.9D-08, 1.4D-07, -2.7D-09, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 1.040678 1 V g -3 83 0.427210 1 V g 3 86 -0.415814 1 V g -3 92 -0.170696 1 V g 3 Vector 88 Occ=0.000000D+00 E= 5.188035D+00 MO Center= 3.8D-08, 1.4D-07, -2.7D-09, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 1.040679 1 V g 3 77 -0.427210 1 V g -3 92 -0.415814 1 V g 3 86 0.170696 1 V g -3 Vector 89 Occ=0.000000D+00 E= 5.209228D+00 MO Center= 2.9D-08, 1.0D-07, -5.4D-09, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 1.115647 1 V g -2 87 -0.444965 1 V g -2 82 -0.142758 1 V g 2 91 0.056941 1 V g 2 Vector 90 Occ=0.000000D+00 E= 5.209229D+00 MO Center= 2.9D-08, 1.0D-07, -5.5D-09, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.115665 1 V g 2 91 -0.445000 1 V g 2 78 0.142772 1 V g -2 87 -0.056943 1 V g -2 Vector 91 Occ=0.000000D+00 E= 5.215969D+00 MO Center= 8.8D-08, 1.1D-07, -8.9D-09, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 79 0.823398 1 V g -1 81 -0.766204 1 V g 1 88 -0.328260 1 V g -1 90 0.305459 1 V g 1 Vector 92 Occ=0.000000D+00 E= 5.215978D+00 MO Center= -4.1D-08, 6.0D-08, -9.0D-09, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.823509 1 V g 1 79 0.766130 1 V g -1 90 -0.328304 1 V g 1 88 -0.305429 1 V g -1 Vector 93 Occ=0.000000D+00 E= 5.226256D+00 MO Center= 2.0D-08, 7.3D-08, -8.6D-09, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.124870 1 V g 0 89 -0.447989 1 V g 0 Task times cpu: 371.7s wall: 398.5s 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-pbe0-163714.movecs Output is written to : homo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 11 is plotted Grid minima (bohr) -28.345897-28.345897-28.345897 Grid maxima (bohr) 28.345898 28.345898 28.345898 max element 0.390494137785476 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-pbe0-163714.movecs Output is written to : lumo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 12 is plotted Grid minima (bohr) -28.345897-28.345897-28.345897 Grid maxima (bohr) 28.345898 28.345898 28.345898 max element 1.61183619515150 Task times cpu: 0.5s wall: 1.0s 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 80136 96764072 maximum total K-bytes 81 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: 372.9s wall: 403.7s # MYMACHINENAME: Eric Bylaska - constance.pnl.gov :MYMACHINENAME