argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-we23441.nw ============================== echo of input deck ============================== permanent_dir /home/bylaska/Projects/Work/RUNARROWS0 scratch_dir /home/bylaska/Projects/Work/RUNARROWS0 ######################### START NWCHEM INPUT DECK - NWJOB 100207 ######################## # # NWChemJobId: 5e22617349db98f82594f7fa # # NWChem Input Generation (tnt_submit5) - The current time is Fri Jan 17 17:37:50 2020 # - adding tag osmiles:[K+]:osmiles to input deck. # # - pubchem_synonyms = ['Potassium cation', 'potassium ion', 'potassium(1+)', 'Potassium(+)', 'Potassium (ion)', '24203-36-9', 'Potassium ion(+)', 'Potassium monocation', 'Potassium (K+)', 'Potassium ion(1+)', 'Potassium ion (K+)', 'UNII-295O53K152', 'K+ # # - queue_number = 100207 # - mformula = K1 # - name = [K+] # - smiles = [K+] # - csmiles = [K+] # - InChI = InChI=1S/K/q+1 # - InChIKey = NPYPAHLBTDXSSS-UHFFFAOYSA-N # - pubchem_cid = 813 # - pubchem_smiles = [K+] # - pubchem_iupac = potassium(1+) # - pubchem_synonym0 = Potassium cation # - theory = dft # - pspw4 = False # - paw = False # - xc = m06-2x # - basis = default # - basisHZ = default # - theory_property = dft # - property_pspw4 = False # - property_paw = False # - xc_property = m06-2x # - basis_property = default # - basisHZ_property = default # - type = ovcb # - solvation_type = COSMO # - charge = 1 # - mult = 1 # - babel gen. xyz = True # - cactus gen. xyz = False # - bonds rotated = False # - machine = Shirky # - emailresults = # # - twirl webpage = TwirlMol Link # - image webpage = GIF Image Link # - nmrdb webpage = 1H NMR prediction # - nmrdb webpage = 13C NMR prediction # - nmrdb webpage = COSY prediction # - nmrdb webpage = HSQC/HMBC prediction # # # # # # # # # # # # # # # # # # # # # # # # # # # # + # K # # # # # title "swnc: ovcb theory=dft xc=m06-2x formula=K1 charge=1 mult=1" #machinejob:Shirky #vtag= osmiles:[K+]:osmiles echo start dft-m06-2x-100207 memory 1900 mb charge 1 geometry units angstroms print xyz noautosym K 0.93527 0.06775 0.03493 end basis "ao basis" cartesian print K library "6-311++G(2d,2p)" end dft direct noio grid nodisk mult 1 xc m06-2x iterations 5001 end driver; default; maxiter 50; clear; end task dft optimize ignore task dft freq numerical unset scf:converged cosmo do_gasphase .true. rsolv 0.0 ifscrn 2 minbem 3 maxbem 3 radius 2.223000 end task dft energy ignore ### Generating HOMO and LUMO Gaussian cube files ### dplot TITLE HOMO_Orbital vectors dft-m06-2x-100207.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 9 gaussian output homo-restricted.cube end task dplot dplot TITLE LUMO_Orbital vectors dft-m06-2x-100207.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 10 gaussian output lumo-restricted.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 100207 ######################## ================================================================================ Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2018 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 = we23441 program = /home/bylaska/bin/nwchem date = Sat Jan 18 03:06:03 2020 compiled = Wed_Nov_21_16:54:31_2018 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = Development nwchem revision = N/A ga revision = 5.6.5 use scalapack = F input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-we23441.nw prefix = dft-m06-2x-100207. data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-m06-2x-100207.db status = startup nproc = 4 time left = -1s Memory information ------------------ heap = 62259198 doubles = 475.0 Mbytes stack = 62259195 doubles = 475.0 Mbytes global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack) total = 249036793 doubles = 1900.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = /home/bylaska/Projects/Work/RUNARROWS0 0 scratch = /home/bylaska/Projects/Work/RUNARROWS0 NWChem Input Module ------------------- swnc: ovcb theory=dft xc=m06-2x formula=K1 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 K 19.0000 0.00000000 0.00000000 0.00000000 Atomic Mass ----------- K 38.963710 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 K 0.00000000 0.00000000 0.00000000 Basis "ao basis" -> "" (cartesian) ----- K (Potassium) ------------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.82594000E+05 0.000228 1 S 2.73690000E+04 0.001766 1 S 6.22917000E+03 0.009195 1 S 1.76458000E+03 0.037455 1 S 5.77051000E+02 0.122045 1 S 2.10249000E+02 0.298990 2 S 8.26178000E+01 0.405147 2 S 3.32332000E+01 0.292532 3 S 8.10649000E+00 1.000000 4 S 3.33403000E+00 1.000000 5 S 8.45544000E-01 1.000000 6 S 3.28216000E-01 1.000000 7 S 3.64035000E-02 1.000000 8 S 1.76463000E-02 1.000000 9 P 8.91054000E+02 0.002184 9 P 2.11016000E+02 0.017589 9 P 6.76714000E+01 0.081778 10 P 2.52715000E+01 0.245656 10 P 1.01390000E+01 0.433984 10 P 4.20186000E+00 0.362377 11 P 1.62507000E+00 1.000000 12 P 6.43770000E-01 1.000000 13 P 2.46130000E-01 1.000000 14 P 4.54400000E-02 1.000000 15 P 1.61600000E-02 1.000000 16 S 4.70000000E-03 1.000000 17 P 4.70000000E-03 1.000000 18 D 1.33700000E+01 0.031602 18 D 3.42100000E+00 0.156879 18 D 1.06300000E+00 0.390582 19 D 4.58000000E-01 1.000000 20 D 1.14500000E-01 1.000000 Summary of "ao basis" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- K 6-311++G(2d,2p) 20 51 9s8p3d Deleted DRIVER restart files NWChem Geometry Optimization ---------------------------- swnc: ovcb theory=dft xc=m06-2x formula=K1 charge=1 mult=1 maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 rms cartesian step threshold (xrms) = 0.001200 fixed trust radius (trust) = 0.300000 maximum step size to saddle (sadstp) = 0.100000 energy precision (eprec) = 5.0D-06 maximum number of steps (nptopt) = 50 initial hessian option (inhess) = 0 line search option (linopt) = 1 hessian update option (modupd) = 1 saddle point option (modsad) = 0 initial eigen-mode to follow (moddir) = 0 initial variable to follow (vardir) = 0 follow first negative mode (firstneg) = T apply conjugacy (opcg) = F source of zmatrix = ------------------- Energy Minimization ------------------- Using diagonal initial Hessian -------- Step 0 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 K 19.0000 0.00000000 0.00000000 0.00000000 Atomic Mass ----------- K 38.963710 Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=K1 charge=1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- K 6-311++G(2d,2p) 20 51 9s8p3d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 1 No. of electrons : 18 Alpha electrons : 9 Beta electrons : 9 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: 51 number of shells: 20 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- K 2.20 112 23.0 590 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: -599.14895721 Renormalizing density from 19.00 to 18 Non-variational initial energy ------------------------------ Total energy = -578.776392 1-e energy = -780.419514 2-e energy = 201.643122 HOMO = -1.664233 LUMO = -0.304258 Time after variat. SCF: 0.2 Time prior to 1st pass: 0.2 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.26 62256910 Stack Space remaining (MW): 62.26 62258820 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -599.4979286912 -5.99D+02 3.61D-02 9.36D+00 0.5 d= 0,ls=0.0,diis 2 -599.6961368140 -1.98D-01 1.36D-02 1.34D+00 0.8 d= 0,ls=0.0,diis 3 -599.7436034677 -4.75D-02 1.21D-03 4.28D-03 1.0 d= 0,ls=0.0,diis 4 -599.7438475978 -2.44D-04 1.13D-04 6.87D-05 1.3 d= 0,ls=0.0,diis 5 -599.7438520007 -4.40D-06 5.96D-06 2.54D-08 1.7 d= 0,ls=0.0,diis 6 -599.7438520040 -3.29D-09 2.52D-07 2.37D-10 2.0 Total DFT energy = -599.743852003978 One electron energy = -819.899578703384 Coulomb energy = 253.474539467323 Exchange-Corr. energy = -33.318812767917 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000000157 Total iterative time = 1.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.312927D+02 MO Center= 1.1D-16, 4.9D-19, 8.8D-19, r^2= 2.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.684804 1 K s 1 0.385716 1 K s 6 -0.053986 1 K s 5 0.039290 1 K s 3 0.034613 1 K s Vector 2 Occ=2.000000D+00 E=-1.382787D+01 MO Center= 8.1D-16, 1.2D-16, -2.4D-17, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.568753 1 K s 3 0.524718 1 K s 2 -0.337588 1 K s 1 -0.120234 1 K s 5 0.112969 1 K s 6 -0.088806 1 K s Vector 3 Occ=2.000000D+00 E=-1.114665D+01 MO Center= -1.1D-16, -2.3D-16, -6.5D-17, r^2= 4.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.621311 1 K py 12 0.517296 1 K px 14 0.437768 1 K pz 10 0.066874 1 K py 9 0.055678 1 K px 16 0.048425 1 K py 11 0.047119 1 K pz 15 0.040318 1 K px 17 0.034120 1 K pz Vector 4 Occ=2.000000D+00 E=-1.114665D+01 MO Center= -2.1D-16, 2.2D-16, 1.1D-16, r^2= 4.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.759890 1 K px 13 -0.412122 1 K py 14 -0.313026 1 K pz 9 0.081790 1 K px 15 0.059226 1 K px 10 -0.044358 1 K py 11 -0.033692 1 K pz 16 -0.032121 1 K py Vector 5 Occ=2.000000D+00 E=-1.114665D+01 MO Center= 9.0D-17, 1.2D-17, 3.1D-17, r^2= 4.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.745411 1 K pz 13 -0.537951 1 K py 11 0.080231 1 K pz 10 -0.057902 1 K py 17 0.058098 1 K pz 16 -0.041928 1 K py Vector 6 Occ=2.000000D+00 E=-1.730998D+00 MO Center= -4.9D-16, -1.6D-16, -3.6D-16, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.631615 1 K s 6 0.588663 1 K s 4 -0.446448 1 K s 3 -0.257263 1 K s 2 0.120718 1 K s 1 0.040636 1 K s 7 -0.025121 1 K s Vector 7 Occ=2.000000D+00 E=-1.057771D+00 MO Center= -5.9D-16, 8.0D-15, -1.0D-15, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.489946 1 K py 22 0.310273 1 K py 13 -0.280095 1 K py 20 0.239776 1 K pz 16 0.230810 1 K py 23 0.151846 1 K pz 14 -0.137077 1 K pz 17 0.112957 1 K pz 18 0.071415 1 K px 21 0.045226 1 K px Vector 8 Occ=2.000000D+00 E=-1.057771D+00 MO Center= 4.6D-15, 1.4D-15, -5.7D-17, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.544244 1 K px 21 0.344659 1 K px 12 -0.311136 1 K px 15 0.256389 1 K px 19 -0.080220 1 K py 22 -0.050802 1 K py 13 0.045861 1 K py 16 -0.037791 1 K py 9 -0.030758 1 K px Vector 9 Occ=2.000000D+00 E=-1.057771D+00 MO Center= -3.4D-16, 2.3D-16, 7.3D-17, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.495120 1 K pz 23 0.313550 1 K pz 14 -0.283053 1 K pz 19 -0.236976 1 K py 17 0.233247 1 K pz 22 -0.150072 1 K py 13 0.135476 1 K py 16 -0.111638 1 K py 18 -0.036585 1 K px 11 -0.027982 1 K pz Vector 10 Occ=0.000000D+00 E=-2.015761D-01 MO Center= 7.9D-15, 9.6D-15, -1.0D-14, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.766933 1 K s 6 -0.389974 1 K s 5 -0.181969 1 K s 8 0.137733 1 K s 4 0.124198 1 K s 46 0.088661 1 K dxx 49 0.088661 1 K dyy 51 0.088661 1 K dzz 3 0.068933 1 K s 40 0.030220 1 K dxx Vector 11 Occ=0.000000D+00 E=-1.319123D-01 MO Center= 7.0D-14, 7.0D-14, -3.2D-14, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.572802 1 K px 26 -0.433198 1 K pz 25 -0.333725 1 K py 27 0.215580 1 K px 29 -0.163038 1 K pz 28 -0.125601 1 K py 18 -0.099473 1 K px 20 0.075229 1 K pz 21 -0.065202 1 K px 19 0.057955 1 K py Vector 12 Occ=0.000000D+00 E=-1.319123D-01 MO Center= -1.2D-14, -7.3D-15, -1.6D-14, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.662116 1 K pz 24 0.354103 1 K px 25 -0.251692 1 K py 29 0.249194 1 K pz 27 0.133270 1 K px 20 -0.114983 1 K pz 28 -0.094727 1 K py 23 -0.075368 1 K pz 18 -0.061494 1 K px 14 0.054359 1 K pz Vector 13 Occ=0.000000D+00 E=-1.319123D-01 MO Center= -4.2D-15, 3.3D-15, -5.9D-16, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.672617 1 K py 24 0.416706 1 K px 28 0.253146 1 K py 27 0.156831 1 K px 19 -0.116807 1 K py 22 -0.076563 1 K py 18 -0.072365 1 K px 13 0.055221 1 K py 16 -0.052063 1 K py 21 -0.047433 1 K px Vector 14 Occ=0.000000D+00 E=-7.088366D-02 MO Center= -1.2D-14, 6.4D-14, -1.7D-13, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.428675 1 K s 8 -1.050006 1 K s 30 -0.751358 1 K s 6 -0.181310 1 K s 5 -0.111625 1 K s 4 0.061308 1 K s 3 0.032542 1 K s Vector 15 Occ=0.000000D+00 E=-6.374762D-02 MO Center= -6.2D-14, 1.8D-14, 9.2D-14, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.792128 1 K dyy 46 -0.437660 1 K dxx 51 -0.354468 1 K dzz 37 0.228812 1 K dyy 43 0.217257 1 K dyy 34 -0.126422 1 K dxx 40 -0.120037 1 K dxx 39 -0.102391 1 K dzz 45 -0.097220 1 K dzz Vector 16 Occ=0.000000D+00 E=-6.374762D-02 MO Center= -1.5D-14, -2.1D-16, -2.3D-14, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 -0.710019 1 K dzz 46 0.661988 1 K dxx 39 -0.205094 1 K dzz 45 -0.194737 1 K dzz 34 0.191220 1 K dxx 40 0.181563 1 K dxx 49 0.048031 1 K dyy Vector 17 Occ=0.000000D+00 E=-6.374762D-02 MO Center= -4.2D-15, 3.5D-15, 3.4D-15, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.058553 1 K dxz 50 -0.876208 1 K dyz 36 0.305771 1 K dxz 42 0.290329 1 K dxz 38 -0.253100 1 K dyz 44 -0.240318 1 K dyz 47 -0.032361 1 K dxy Vector 18 Occ=0.000000D+00 E=-6.374762D-02 MO Center= -1.9D-16, 1.6D-15, -5.6D-15, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.998026 1 K dyz 48 0.811285 1 K dxz 47 -0.484854 1 K dxy 38 0.288288 1 K dyz 44 0.273729 1 K dyz 36 0.234346 1 K dxz 42 0.222511 1 K dxz 35 -0.140054 1 K dxy 41 -0.132981 1 K dxy Vector 19 Occ=0.000000D+00 E=-6.374762D-02 MO Center= -2.8D-14, -1.0D-14, -1.6D-14, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 1.285765 1 K dxy 35 0.371403 1 K dxy 41 0.352647 1 K dxy 50 0.354297 1 K dyz 48 0.332573 1 K dxz 38 0.102341 1 K dyz 44 0.097173 1 K dyz 36 0.096066 1 K dxz 42 0.091215 1 K dxz Vector 20 Occ=0.000000D+00 E=-5.280191D-02 MO Center= 3.7D-14, 7.0D-14, 7.1D-14, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.620809 1 K pz 32 0.563350 1 K py 26 -0.450289 1 K pz 25 -0.408613 1 K py 31 0.229040 1 K px 29 0.214111 1 K pz 28 0.194294 1 K py 24 -0.166129 1 K px 27 0.078994 1 K px 20 0.048429 1 K pz Vector 21 Occ=0.000000D+00 E=-5.280191D-02 MO Center= 2.3D-14, -8.3D-15, -2.5D-15, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.828870 1 K px 24 -0.601201 1 K px 27 0.285869 1 K px 32 -0.248502 1 K py 25 0.180245 1 K py 28 -0.085706 1 K py 33 -0.080299 1 K pz 18 0.064660 1 K px 26 0.058243 1 K pz 21 0.046349 1 K px Vector 22 Occ=0.000000D+00 E=-5.280191D-02 MO Center= 5.3D-15, -2.5D-13, 1.4D-13, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.613278 1 K py 33 -0.602806 1 K pz 25 -0.444827 1 K py 26 0.437231 1 K pz 28 0.211513 1 K py 29 -0.207902 1 K pz 31 0.125468 1 K px 24 -0.091005 1 K px 19 0.047842 1 K py 20 -0.047025 1 K pz Vector 23 Occ=0.000000D+00 E=-3.020475D-02 MO Center= -4.5D-14, 1.7D-13, -3.6D-13, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 4.124178 1 K s 7 -3.370899 1 K s 30 -1.719239 1 K s 5 0.213868 1 K s 46 0.154624 1 K dxx 49 0.154624 1 K dyy 51 0.154624 1 K dzz 6 0.134065 1 K s 40 0.068819 1 K dxx 43 0.068819 1 K dyy Vector 24 Occ=0.000000D+00 E=-1.668774D-02 MO Center= 4.6D-14, -8.2D-15, -2.2D-16, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.943748 1 K px 24 -1.302587 1 K px 31 -1.101331 1 K px 28 -0.287735 1 K py 25 0.192824 1 K py 32 0.163031 1 K py 18 0.097803 1 K px 21 0.087943 1 K px 29 -0.060071 1 K pz 12 -0.048179 1 K px Vector 25 Occ=0.000000D+00 E=-1.668774D-02 MO Center= -1.4D-14, -9.2D-14, -1.0D-14, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.929695 1 K py 25 -1.293170 1 K py 32 -1.093369 1 K py 27 0.292906 1 K px 29 0.234609 1 K pz 24 -0.196288 1 K px 31 -0.165961 1 K px 26 -0.157221 1 K pz 33 -0.132930 1 K pz 19 0.097096 1 K py Vector 26 Occ=0.000000D+00 E=-1.668774D-02 MO Center= 4.0D-15, -4.4D-14, 3.5D-13, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 1.950874 1 K pz 26 -1.307362 1 K pz 33 -1.105369 1 K pz 28 -0.240922 1 K py 25 0.161452 1 K py 32 0.136507 1 K py 20 0.098162 1 K pz 23 0.088265 1 K pz 14 -0.048356 1 K pz 17 0.048165 1 K pz Vector 27 Occ=0.000000D+00 E= 1.170463D-01 MO Center= 2.0D-14, 1.4D-15, -4.7D-16, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 9.755897 1 K s 8 -5.172485 1 K s 46 -2.235254 1 K dxx 49 -2.235254 1 K dyy 51 -2.235254 1 K dzz 5 -1.074559 1 K s 6 0.929766 1 K s 30 0.862958 1 K s 40 -0.837349 1 K dxx 43 -0.837349 1 K dyy Vector 28 Occ=0.000000D+00 E= 3.302722D-01 MO Center= 2.8D-16, 4.5D-17, -5.5D-16, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 -1.120362 1 K dxz 42 1.026392 1 K dxz 36 0.606840 1 K dxz 50 0.520435 1 K dyz 44 -0.476784 1 K dyz 47 0.391333 1 K dxy 41 -0.358510 1 K dxy 38 -0.281892 1 K dyz 35 -0.211964 1 K dxy Vector 29 Occ=0.000000D+00 E= 3.302722D-01 MO Center= 6.1D-17, -6.5D-16, -1.6D-16, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 -0.978658 1 K dyz 44 0.896573 1 K dyz 48 -0.646875 1 K dxz 42 0.592619 1 K dxz 47 -0.550443 1 K dxy 38 0.530086 1 K dyz 41 0.504275 1 K dxy 36 0.350377 1 K dxz 35 0.298145 1 K dxy Vector 30 Occ=0.000000D+00 E= 3.302722D-01 MO Center= 2.2D-16, -6.8D-16, -1.1D-16, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 -1.105928 1 K dxy 41 1.013169 1 K dxy 50 0.671254 1 K dyz 44 -0.614953 1 K dyz 35 0.599022 1 K dxy 38 -0.363582 1 K dyz 48 -0.074478 1 K dxz 42 0.068231 1 K dxz 36 0.040341 1 K dxz Vector 31 Occ=0.000000D+00 E= 3.302722D-01 MO Center= 1.3D-16, 2.4D-15, -1.3D-15, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.651650 1 K dzz 49 -0.644126 1 K dyy 45 -0.596993 1 K dzz 43 0.590100 1 K dyy 39 -0.352964 1 K dzz 37 0.348888 1 K dyy Vector 32 Occ=0.000000D+00 E= 3.302722D-01 MO Center= -3.3D-16, -3.8D-16, -1.6D-16, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 -0.748117 1 K dxx 40 0.685369 1 K dxx 34 0.405214 1 K dxx 49 0.380575 1 K dyy 51 0.367542 1 K dzz 43 -0.348654 1 K dyy 45 -0.336715 1 K dzz 37 -0.206137 1 K dyy 39 -0.199078 1 K dzz Vector 33 Occ=0.000000D+00 E= 5.519590D-01 MO Center= -8.7D-15, 1.3D-15, 4.3D-16, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.821527 1 K px 18 -1.342156 1 K px 24 -0.955178 1 K px 27 0.584903 1 K px 12 0.217017 1 K px 31 -0.178669 1 K px 22 -0.113881 1 K py 19 0.083911 1 K py 15 -0.072551 1 K px 25 0.059717 1 K py Vector 34 Occ=0.000000D+00 E= 5.519590D-01 MO Center= -2.0D-16, -4.9D-15, 6.3D-17, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.821583 1 K py 19 -1.342197 1 K py 25 -0.955207 1 K py 28 0.584920 1 K py 13 0.217023 1 K py 32 -0.178675 1 K py 21 0.113683 1 K px 18 -0.083765 1 K px 16 -0.072553 1 K py 24 -0.059613 1 K px Vector 35 Occ=0.000000D+00 E= 5.519590D-01 MO Center= -6.3D-16, -2.1D-16, 2.2D-15, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.825003 1 K pz 20 -1.344717 1 K pz 26 -0.957001 1 K pz 29 0.586018 1 K pz 14 0.217431 1 K pz 33 -0.179010 1 K pz 17 -0.072689 1 K pz Vector 36 Occ=0.000000D+00 E= 9.184613D-01 MO Center= -1.5D-16, 2.3D-16, -2.7D-16, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.928543 1 K s 7 -2.659919 1 K s 5 -2.063104 1 K s 40 -1.604122 1 K dxx 43 -1.604122 1 K dyy 45 -1.604122 1 K dzz 8 1.033591 1 K s 46 0.984345 1 K dxx 49 0.984345 1 K dyy 51 0.984345 1 K dzz Vector 37 Occ=0.000000D+00 E= 1.847388D+00 MO Center= 8.4D-16, -4.2D-16, -1.6D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 -1.931565 1 K dxz 36 1.852962 1 K dxz 41 -0.997334 1 K dxy 35 0.956749 1 K dxy 44 0.656114 1 K dyz 38 -0.629414 1 K dyz 48 0.572135 1 K dxz 47 0.295413 1 K dxy 50 -0.194343 1 K dyz Vector 38 Occ=0.000000D+00 E= 1.847388D+00 MO Center= 2.7D-16, -2.1D-17, 2.9D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 -2.039858 1 K dxy 35 1.956849 1 K dxy 42 0.937073 1 K dxz 36 -0.898941 1 K dxz 47 0.604212 1 K dxy 44 -0.342017 1 K dyz 38 0.328099 1 K dyz 48 -0.277564 1 K dxz 50 0.101306 1 K dyz Vector 39 Occ=0.000000D+00 E= 1.847388D+00 MO Center= 4.2D-16, 8.6D-16, -5.4D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 -2.146775 1 K dyz 38 2.059415 1 K dyz 42 -0.739631 1 K dxz 36 0.709533 1 K dxz 50 0.635881 1 K dyz 48 0.219081 1 K dxz Vector 40 Occ=0.000000D+00 E= 1.847388D+00 MO Center= 1.8D-15, 2.0D-15, 3.4D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -1.297266 1 K dyy 37 1.244476 1 K dyy 40 0.812496 1 K dxx 34 -0.779432 1 K dxx 45 0.484771 1 K dzz 39 -0.465044 1 K dzz 49 0.384254 1 K dyy 46 -0.240663 1 K dxx 51 -0.143590 1 K dzz Vector 41 Occ=0.000000D+00 E= 1.847388D+00 MO Center= 2.4D-15, -2.8D-16, 1.1D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 -1.218072 1 K dzz 39 1.168504 1 K dzz 40 1.028860 1 K dxx 34 -0.986992 1 K dxx 51 0.360796 1 K dzz 46 -0.304751 1 K dxx 43 0.189212 1 K dyy 37 -0.181512 1 K dyy 49 -0.056045 1 K dyy Vector 42 Occ=0.000000D+00 E= 3.600588D+00 MO Center= 1.1D-14, -2.9D-16, 5.4D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 2.516410 1 K px 15 -2.193053 1 K px 21 -1.183670 1 K px 12 0.632486 1 K px 24 0.351509 1 K px 27 -0.201064 1 K px 20 0.091744 1 K pz 17 -0.079955 1 K pz 31 0.060538 1 K px 9 0.052747 1 K px Vector 43 Occ=0.000000D+00 E= 3.600588D+00 MO Center= -2.7D-16, -8.3D-16, 4.7D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 2.493852 1 K pz 17 -2.173393 1 K pz 23 -1.173059 1 K pz 14 0.626816 1 K pz 26 0.348358 1 K pz 19 -0.337212 1 K py 16 0.293881 1 K py 29 -0.199262 1 K pz 22 0.158618 1 K py 18 -0.096134 1 K px Vector 44 Occ=0.000000D+00 E= 3.600588D+00 MO Center= 2.2D-16, -5.3D-15, -4.5D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.495401 1 K py 16 -2.174743 1 K py 22 -1.173787 1 K py 13 0.627205 1 K py 25 0.348574 1 K py 20 0.338433 1 K pz 17 -0.294945 1 K pz 28 -0.199386 1 K py 23 -0.159192 1 K pz 14 0.085063 1 K pz Vector 45 Occ=0.000000D+00 E= 4.356277D+00 MO Center= -1.6D-14, 5.9D-15, -5.1D-15, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 37.113671 1 K s 5 -23.669246 1 K s 40 -9.846007 1 K dxx 43 -9.846007 1 K dyy 45 -9.846007 1 K dzz 4 1.879386 1 K s 34 0.807184 1 K dxx 37 0.807184 1 K dyy 39 0.807184 1 K dzz 3 0.336948 1 K s Vector 46 Occ=0.000000D+00 E= 1.657751D+01 MO Center= -7.1D-16, 2.1D-16, -1.4D-16, r^2= 2.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 17.401147 1 K s 6 -17.280406 1 K s 4 -5.933953 1 K s 40 4.555973 1 K dxx 43 4.555973 1 K dyy 45 4.555973 1 K dzz 3 3.034566 1 K s 34 -2.268875 1 K dxx 37 -2.268875 1 K dyy 39 -2.268875 1 K dzz Vector 47 Occ=0.000000D+00 E= 1.952632D+01 MO Center= 2.9D-15, -1.4D-15, -6.3D-15, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 188.136783 1 K s 5 -48.756604 1 K s 40 -46.454298 1 K dxx 43 -46.454298 1 K dyy 45 -46.454298 1 K dzz 34 -25.964658 1 K dxx 37 -25.964658 1 K dyy 39 -25.964658 1 K dzz 3 -5.401785 1 K s 7 4.965251 1 K s Vector 48 Occ=0.000000D+00 E= 9.431625D+01 MO Center= -1.1D-16, 3.3D-16, 3.5D-16, r^2= 4.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.728689 1 K py 11 0.722520 1 K pz 13 -0.501904 1 K py 14 -0.497655 1 K pz 9 -0.444583 1 K px 16 0.411947 1 K py 17 0.408460 1 K pz 12 0.306218 1 K px 19 -0.300647 1 K py 20 -0.298102 1 K pz Vector 49 Occ=0.000000D+00 E= 9.431625D+01 MO Center= -1.1D-15, 1.5D-16, -9.0D-16, r^2= 4.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.897700 1 K px 11 0.658576 1 K pz 12 -0.618315 1 K px 15 0.507493 1 K px 14 -0.453612 1 K pz 17 0.372310 1 K pz 18 -0.370379 1 K px 20 -0.271720 1 K pz 21 0.153443 1 K px 23 0.112570 1 K pz Vector 50 Occ=0.000000D+00 E= 9.431625D+01 MO Center= 3.2D-16, 3.4D-16, -2.3D-16, r^2= 4.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.841784 1 K py 13 -0.579801 1 K py 11 -0.543064 1 K pz 9 0.497149 1 K px 16 0.475883 1 K py 14 0.374050 1 K pz 19 -0.347309 1 K py 12 -0.342425 1 K px 17 -0.307008 1 K pz 15 0.281051 1 K px Vector 51 Occ=0.000000D+00 E= 2.939929D+02 MO Center= 2.6D-16, -7.8D-17, -4.5D-17, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 18.660945 1 K s 40 -4.535435 1 K dxx 43 -4.535435 1 K dyy 45 -4.535435 1 K dzz 34 -3.728415 1 K dxx 37 -3.728415 1 K dyy 39 -3.728415 1 K dzz 4 -1.911677 1 K s 2 -1.843672 1 K s 5 -1.600241 1 K s General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 1 No. of electrons : 18 Alpha electrons : 9 Beta electrons : 9 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: 51 number of shells: 20 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- K 2.20 112 23.0 590 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=m06-2x formula=K1 charge=1 mult=1 charge = 1.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 K 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- @ 0 -599.74385200 0.0D+00 0.00000 0.00000 0.00000 0.00000 2.1 ok ok ok ok Warning ... line search gradient +ve 1.0000000000000000 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=K1 charge=1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- K 6-311++G(2d,2p) 20 51 9s8p3d The DFT is already converged Total DFT energy = -599.743852003978 Line search: step=-1.00 grad= 0.0D+00 hess= 0.0D+00 energy= -599.743852 mode=accept new step=-1.00 predicted energy= -599.743852 -------- Step 1 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 K 19.0000 0.00000000 0.00000000 0.00000000 Atomic Mass ----------- K 38.963710 Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=K1 charge=1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- K 6-311++G(2d,2p) 20 51 9s8p3d The DFT is already converged Total DFT energy = -599.743852003978 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 1 No. of electrons : 18 Alpha electrons : 9 Beta electrons : 9 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: 51 number of shells: 20 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- K 2.20 112 23.0 590 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=m06-2x formula=K1 charge=1 mult=1 charge = 1.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 K 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 1 -599.74385200 0.0D+00 0.00000 0.00000 0.00000 0.00000 2.2 ok ok ok ok ---------------------- Optimization converged ---------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 1 -599.74385200 0.0D+00 0.00000 0.00000 0.00000 0.00000 2.2 ok ok ok ok Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 K 19.0000 0.00000000 0.00000000 0.00000000 Atomic Mass ----------- K 38.963710 Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 Task times cpu: 2.2s wall: 2.2s NWChem Input Module ------------------- NWChem Nuclear Hessian and Frequency Analysis --------------------------------------------- xcut cfac 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 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0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 xcut cfac 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 1.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 MetaGGA xc detected NWChem Finite-difference Hessian -------------------------------- NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=K1 charge=1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- K 6-311++G(2d,2p) 20 51 9s8p3d The DFT is already converged Total DFT energy = -599.743852003978 Saving state for dft with suffix hess /home/bylaska/Projects/Work/RUNARROWS0/dft-m06-2x-100207.movecs initial hessian zero matrix atom: 1 xyz: 1(+) wall time: 2.3 date: Sat Jan 18 03:06:05 2020 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=K1 charge=1 mult=1 Caching 1-el integrals Time after variat. SCF: 2.3 Time prior to 1st pass: 2.3 Total DFT energy = -599.743852004161 One electron energy = -819.899530445137 Coulomb energy = 253.474487633872 Exchange-Corr. energy = -33.318809192897 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000000157 Total iterative time = 0.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 K 0.010000 0.000000 0.000000 0.000000 -0.000000 0.000000 atom: 1 xyz: 1(-) wall time: 3.0 date: Sat Jan 18 03:06:06 2020 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=K1 charge=1 mult=1 Caching 1-el integrals Time after variat. SCF: 3.1 Time prior to 1st pass: 3.1 Total DFT energy = -599.743852004140 One electron energy = -819.899530445357 Coulomb energy = 253.474487634135 Exchange-Corr. energy = -33.318809192918 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000000157 Total iterative time = 0.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 K -0.010000 0.000000 0.000000 -0.000000 0.000000 0.000000 atom: 1 xyz: 2(+) wall time: 3.8 date: Sat Jan 18 03:06:06 2020 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=K1 charge=1 mult=1 Caching 1-el integrals Time after variat. SCF: 3.8 Time prior to 1st pass: 3.8 Total DFT energy = -599.743852004115 One electron energy = -819.899530445225 Coulomb energy = 253.474487634024 Exchange-Corr. energy = -33.318809192915 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000000157 Total iterative time = 0.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 K 0.000000 0.010000 0.000000 -0.000000 0.000000 0.000000 atom: 1 xyz: 2(-) wall time: 4.5 date: Sat Jan 18 03:06:07 2020 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=K1 charge=1 mult=1 Caching 1-el integrals Time after variat. SCF: 4.6 Time prior to 1st pass: 4.6 Total DFT energy = -599.743852004115 One electron energy = -819.899530445225 Coulomb energy = 253.474487634025 Exchange-Corr. energy = -33.318809192915 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000000157 Total iterative time = 0.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 K 0.000000 -0.010000 0.000000 0.000000 -0.000000 -0.000000 atom: 1 xyz: 3(+) wall time: 5.3 date: Sat Jan 18 03:06:08 2020 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=K1 charge=1 mult=1 Caching 1-el integrals Time after variat. SCF: 5.3 Time prior to 1st pass: 5.3 Total DFT energy = -599.743852004115 One electron energy = -819.899530445225 Coulomb energy = 253.474487634024 Exchange-Corr. energy = -33.318809192915 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000000157 Total iterative time = 0.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 K 0.000000 0.000000 0.010000 -0.000000 -0.000000 0.000000 atom: 1 xyz: 3(-) wall time: 6.0 date: Sat Jan 18 03:06:09 2020 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=K1 charge=1 mult=1 Caching 1-el integrals Time after variat. SCF: 6.0 Time prior to 1st pass: 6.0 Total DFT energy = -599.743852004114 One electron energy = -819.899530445224 Coulomb energy = 253.474487634024 Exchange-Corr. energy = -33.318809192915 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 18.000000000157 Total iterative time = 0.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 K 0.000000 0.000000 -0.010000 0.000000 -0.000000 -0.000000 finite difference hessian delta = 1.0000000000000000E-002 1 2 3 1 0.0000 -0.0000 0.0000 2 -0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS0/dft-m06-2x-100207.hess Deleting state for dft with suffix hess /home/bylaska/Projects/Work/RUNARROWS0/dft-m06-2x-100207.movecs Vibrational analysis via the FX method See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross Vib: Default input used Nuclear Hessian passed symmetry test ---------------------------- Atom information ---------------------------- atom # X Y Z mass -------------------------------------------------------------------------- K 1 2.2204460D-16 0.0000000D+00 0.0000000D+00 3.8963710D+01 -------------------------------------------------------------------------- ---------------------------------------------------- MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu) ---------------------------------------------------- 1 2 3 ----- ----- ----- ----- ----- 1 3.49979D-24 2 -3.50671D-25 1.62239D-24 3 6.73105D-25 2.89111D-25 1.71782D-24 ------------------------------------------------- NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES ------------------------------------------------- (Frequencies expressed in cm-1) 1 2 3 Frequency 0.00 0.00 0.00 1 0.00000 0.00000 0.00000 2 0.00000 0.00000 0.00000 3 0.00000 0.00000 0.00000 Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- Dependent rotation vector no. 1 found in ECKART; assuming linear geometry Dependent rotation vector no. 2 found in ECKART; assuming linear geometry Dependent rotation vector no. 3 found in ECKART; assuming linear geometry Projected Nuclear Hessian trans-rot subspace norm:0.0000D+00 (should be close to zero!) -------------------------------------------------------- MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu) -------------------------------------------------------- 1 2 3 ----- ----- ----- ----- ----- 1 0.00000D+00 2 0.00000D+00 0.00000D+00 3 0.00000D+00 0.00000D+00 0.00000D+00 center of mass -------------- x = 0.00000000 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Rotational Constants -------------------- A= 0.000000 cm-1 ( 0.000000 K) B= 0.000000 cm-1 ( 0.000000 K) C= 0.000000 cm-1 ( 0.000000 K) Temperature = 298.15K frequency scaling parameter = 1.0000 Atom Zero-Point correction to Energy = 0.000 kcal/mol ( 0.000000 au) Thermal correction to Energy = 0.888 kcal/mol ( 0.001416 au) Thermal correction to Enthalpy = 1.481 kcal/mol ( 0.002359 au) Total Entropy = 36.892 cal/mol-K - Translational = 36.892 cal/mol-K (mol. weight = 38.9637) - Rotational = 0.000 cal/mol-K (symmetry # = 1) - Vibrational = 0.000 cal/mol-K Cv (constant volume heat capacity) = 2.979 cal/mol-K - Translational = 2.979 cal/mol-K - Rotational = 0.000 cal/mol-K - Vibrational = 0.000 cal/mol-K ------------------------------------------------- NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES ------------------------------------------------- (Projected Frequencies expressed in cm-1) 1 2 3 P.Frequency 0.00 0.00 0.00 1 0.00000 0.00000 0.00000 2 0.00000 0.00000 0.00000 3 0.00000 0.00000 0.00000 vib:animation F Task times cpu: 4.5s wall: 4.5s NWChem Input Module ------------------- unset: warning: scf:converged is not in the database NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=K1 charge=1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- K 6-311++G(2d,2p) 20 51 9s8p3d solvent parameters solvname_short: h2o solvname_long: water dielec: 78.4000 dielecinf: 1.7769 --------------- -cosmo- solvent --------------- Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian -lineq- algorithm = 0 -bem- low level = 3 -bem- from -octahedral- gaussian surface charge width = 0.98000 degree of switching = 1.00000 switching function tolerance = 0.00010 atomic radii = -------------- 1 19.000 2.223 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 ...... 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 : 18 Alpha electrons : 9 Beta electrons : 9 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: 51 number of shells: 20 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- K 2.20 112 23.0 590 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=K1 charge=1 mult=1 Time after variat. SCF: 6.8 Time prior to 1st pass: 6.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.26 62256366 Stack Space remaining (MW): 62.26 62258820 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -599.7438520040 -6.00D+02 1.31D-08 1.04D-13 7.1 d= 0,ls=0.0,diis 2 -599.7438520040 1.82D-12 7.18D-10 1.64D-15 7.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.26 62255822 Stack Space remaining (MW): 62.26 62258820 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.0,diis 1 -599.8614181970 -1.18D-01 1.59D-04 1.69D-05 7.8 d= 0,ls=0.0,diis 2 -599.8614184446 -2.48D-07 1.19D-05 3.25D-07 8.2 d= 0,ls=0.0,diis 3 -599.8614181026 3.42D-07 2.77D-06 5.75D-08 8.6 Total DFT energy = -599.861418102587 One electron energy = -815.665157730703 Coulomb energy = 253.469815888211 Exchange-Corr. energy = -33.318454371690 Nuclear repulsion energy = 0.000000000000 COSMO energy = -4.347621888405 Numeric. integr. density = 18.000000000159 Total iterative time = 1.8s COSMO solvation results ----------------------- gas phase energy = -599.743852004001 sol phase energy = -599.861418102587 (electrostatic) solvation energy = 0.117566098586 ( 73.77 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.310580D+02 MO Center= 1.2D-16, -4.9D-20, -7.7D-20, r^2= 2.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.684804 1 K s 1 0.385716 1 K s 6 -0.053992 1 K s 5 0.039292 1 K s 3 0.034613 1 K s Vector 2 Occ=2.000000D+00 E=-1.359321D+01 MO Center= -4.7D-16, 1.1D-15, 3.8D-16, r^2= 5.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.568753 1 K s 3 0.524722 1 K s 2 -0.337588 1 K s 1 -0.120234 1 K s 5 0.112984 1 K s 6 -0.088875 1 K s Vector 3 Occ=2.000000D+00 E=-1.091199D+01 MO Center= 4.6D-16, -7.6D-16, 3.2D-16, r^2= 4.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.754779 1 K py 12 -0.400640 1 K px 14 -0.339205 1 K pz 10 0.081240 1 K py 16 0.058827 1 K py 9 -0.043122 1 K px 11 -0.036510 1 K pz 15 -0.031226 1 K px 17 -0.026437 1 K pz Vector 4 Occ=2.000000D+00 E=-1.091199D+01 MO Center= 2.9D-16, -2.0D-17, -7.6D-17, r^2= 4.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.797360 1 K px 14 -0.382503 1 K pz 13 0.251342 1 K py 9 0.085823 1 K px 15 0.062145 1 K px 11 -0.041170 1 K pz 17 -0.029812 1 K pz 10 0.027053 1 K py Vector 5 Occ=2.000000D+00 E=-1.091199D+01 MO Center= 3.0D-17, -2.8D-16, -5.2D-16, r^2= 4.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.764131 1 K pz 13 0.460869 1 K py 12 0.221289 1 K px 11 0.082246 1 K pz 17 0.059556 1 K pz 10 0.049605 1 K py 16 0.035920 1 K py Vector 6 Occ=2.000000D+00 E=-1.496226D+00 MO Center= -1.8D-15, 1.2D-15, 2.7D-15, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.631980 1 K s 6 0.586986 1 K s 4 -0.446441 1 K s 3 -0.257214 1 K s 2 0.120729 1 K s 1 0.040636 1 K s 7 -0.025397 1 K s Vector 7 Occ=2.000000D+00 E=-8.229926D-01 MO Center= 9.9D-16, 1.3D-15, -2.2D-15, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.470712 1 K pz 23 0.297359 1 K pz 14 -0.268931 1 K pz 18 -0.266301 1 K px 17 0.221543 1 K pz 21 -0.168228 1 K px 12 0.152145 1 K px 15 -0.125336 1 K px 19 -0.102414 1 K py 22 -0.064697 1 K py Vector 8 Occ=2.000000D+00 E=-8.229926D-01 MO Center= 4.1D-16, -2.0D-15, -2.7D-16, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.534028 1 K py 22 0.337357 1 K py 13 -0.305105 1 K py 16 0.251343 1 K py 20 0.130838 1 K pz 23 0.082653 1 K pz 14 -0.074752 1 K pz 17 0.061580 1 K pz 10 -0.030163 1 K py 18 0.025892 1 K px Vector 9 Occ=2.000000D+00 E=-8.229926D-01 MO Center= 1.6D-15, 1.4D-17, 7.8D-16, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.481028 1 K px 21 0.303876 1 K px 12 -0.274824 1 K px 20 0.253548 1 K pz 15 0.226398 1 K px 23 0.160172 1 K pz 14 -0.144859 1 K pz 17 0.119333 1 K pz 19 -0.085442 1 K py 22 -0.053976 1 K py Vector 10 Occ=0.000000D+00 E=-1.117610D-02 MO Center= -9.1D-14, 1.2D-13, 7.3D-14, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.515339 1 K s 30 0.409107 1 K s 6 -0.243327 1 K s 7 0.166493 1 K s 5 -0.111382 1 K s 4 0.075933 1 K s 3 0.042233 1 K s Vector 11 Occ=0.000000D+00 E= 7.836561D-03 MO Center= -1.6D-13, -1.3D-13, 7.3D-13, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.984088 1 K pz 31 -0.209616 1 K px 32 -0.181475 1 K py 26 0.097304 1 K pz 29 -0.074897 1 K pz Vector 12 Occ=0.000000D+00 E= 7.836561D-03 MO Center= 1.1D-14, 8.5D-14, 1.8D-14, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.993957 1 K py 33 0.208419 1 K pz 31 0.117951 1 K px 25 0.098279 1 K py 28 -0.075648 1 K py Vector 13 Occ=0.000000D+00 E= 7.836561D-03 MO Center= -1.7D-12, 2.6D-13, -3.0D-13, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.993705 1 K px 33 0.182848 1 K pz 32 -0.156262 1 K py 24 0.098254 1 K px 27 -0.075629 1 K px Vector 14 Occ=0.000000D+00 E= 1.372985D-02 MO Center= 1.9D-12, -2.8D-13, -4.8D-13, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 2.131931 1 K s 30 -1.625214 1 K s 7 -1.079736 1 K s 6 -0.213370 1 K s 46 0.159722 1 K dxx 49 0.159722 1 K dyy 51 0.159722 1 K dzz 40 0.070723 1 K dxx 43 0.070723 1 K dyy 45 0.070723 1 K dzz Vector 15 Occ=0.000000D+00 E= 3.221200D-02 MO Center= 5.8D-15, -4.5D-15, -3.3D-15, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.992266 1 K px 28 -0.722884 1 K py 31 -0.634651 1 K px 29 -0.504828 1 K pz 32 0.462354 1 K py 33 0.322886 1 K pz 18 -0.053420 1 K px 19 0.038918 1 K py 20 0.027178 1 K pz Vector 16 Occ=0.000000D+00 E= 3.221200D-02 MO Center= -6.1D-15, -1.1D-14, 2.4D-15, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.110532 1 K py 32 -0.710293 1 K py 27 0.685129 1 K px 31 -0.438206 1 K px 29 -0.243560 1 K pz 33 0.155780 1 K pz 19 -0.059787 1 K py 18 -0.036885 1 K px 13 0.025172 1 K py Vector 17 Occ=0.000000D+00 E= 3.221200D-02 MO Center= -6.5D-16, 5.2D-15, -4.4D-15, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 1.203259 1 K pz 33 -0.769601 1 K pz 27 0.554987 1 K px 31 -0.354968 1 K px 28 -0.078496 1 K py 20 -0.064779 1 K pz 32 0.050206 1 K py 18 -0.029879 1 K px 14 0.027273 1 K pz Vector 18 Occ=0.000000D+00 E= 8.065515D-02 MO Center= 1.8D-15, -2.7D-14, -2.1D-14, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 5.796080 1 K s 8 -4.770087 1 K s 30 1.038866 1 K s 46 -0.605648 1 K dxx 49 -0.605648 1 K dyy 51 -0.605648 1 K dzz 5 -0.530610 1 K s 40 -0.238022 1 K dxx 43 -0.238022 1 K dyy 45 -0.238022 1 K dzz Vector 19 Occ=0.000000D+00 E= 1.200657D-01 MO Center= 7.1D-15, -7.0D-16, -1.3D-14, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.685917 1 K pz 29 -1.524461 1 K pz 33 0.485569 1 K pz 23 -0.206688 1 K pz 24 -0.186298 1 K px 27 0.168456 1 K px 20 -0.108852 1 K pz 17 -0.081263 1 K pz 14 0.074086 1 K pz 31 -0.053656 1 K px Vector 20 Occ=0.000000D+00 E= 1.200657D-01 MO Center= 1.8D-14, -4.0D-15, -1.8D-14, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.618316 1 K px 27 -1.463334 1 K px 25 0.474881 1 K py 31 0.466099 1 K px 28 -0.429403 1 K py 21 -0.198401 1 K px 26 0.180555 1 K pz 29 -0.163264 1 K pz 32 0.136773 1 K py 18 -0.104488 1 K px Vector 21 Occ=0.000000D+00 E= 1.200657D-01 MO Center= 4.7D-15, -1.6D-14, -5.7D-15, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.628345 1 K py 28 -1.472403 1 K py 24 -0.472658 1 K px 32 0.468987 1 K py 27 0.427393 1 K px 22 -0.199630 1 K py 31 -0.136132 1 K px 19 -0.105135 1 K py 16 -0.078488 1 K py 13 0.071556 1 K py Vector 22 Occ=0.000000D+00 E= 1.639895D-01 MO Center= 1.4D-15, -2.3D-15, 1.7D-14, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 1.311481 1 K dyz 48 0.405930 1 K dxz 38 0.365581 1 K dyz 44 0.331985 1 K dyz 47 0.256919 1 K dxy 36 0.113155 1 K dxz 42 0.102756 1 K dxz 35 0.071617 1 K dxy 41 0.065036 1 K dxy Vector 23 Occ=0.000000D+00 E= 1.639895D-01 MO Center= -3.9D-15, 4.7D-15, 7.7D-15, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.253833 1 K dxz 50 -0.466665 1 K dyz 47 0.401116 1 K dxy 36 0.349512 1 K dxz 42 0.317392 1 K dxz 38 -0.130085 1 K dyz 44 -0.118130 1 K dyz 35 0.111813 1 K dxy 41 0.101537 1 K dxy Vector 24 Occ=0.000000D+00 E= 1.639895D-01 MO Center= 1.4D-16, 1.7D-15, -4.8D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 1.312961 1 K dxy 48 -0.462484 1 K dxz 35 0.365994 1 K dxy 41 0.332359 1 K dxy 36 -0.128920 1 K dxz 42 -0.117072 1 K dxz 50 -0.114061 1 K dyz 38 -0.031795 1 K dyz 44 -0.028873 1 K dyz Vector 25 Occ=0.000000D+00 E= 1.651324D-01 MO Center= -6.0D-16, -2.4D-15, -4.2D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.790923 1 K dyy 46 -0.524481 1 K dxx 51 -0.266441 1 K dzz 37 0.221570 1 K dyy 43 0.202141 1 K dyy 34 -0.146928 1 K dxx 40 -0.134045 1 K dxx 39 -0.074641 1 K dzz 45 -0.068096 1 K dzz Vector 26 Occ=0.000000D+00 E= 1.651324D-01 MO Center= -3.3D-15, -5.0D-16, -1.0D-15, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.759449 1 K dzz 46 -0.610469 1 K dxx 39 0.212752 1 K dzz 45 0.194097 1 K dzz 34 -0.171017 1 K dxx 40 -0.156022 1 K dxx 49 -0.148979 1 K dyy 37 -0.041735 1 K dyy 43 -0.038076 1 K dyy Vector 27 Occ=0.000000D+00 E= 2.706827D-01 MO Center= 1.1D-14, -4.1D-16, 1.2D-16, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 8.681508 1 K s 8 -4.183014 1 K s 46 -2.174325 1 K dxx 49 -2.174325 1 K dyy 51 -2.174325 1 K dzz 6 1.110185 1 K s 5 -0.985034 1 K s 40 -0.822056 1 K dxx 43 -0.822056 1 K dyy 45 -0.822056 1 K dzz Vector 28 Occ=0.000000D+00 E= 5.590918D-01 MO Center= 7.5D-16, 3.7D-16, 9.7D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 -1.164106 1 K dxz 42 1.093895 1 K dxz 36 0.642973 1 K dxz 50 -0.436580 1 K dyz 44 0.410248 1 K dyz 47 -0.280502 1 K dxy 41 0.263584 1 K dxy 38 0.241137 1 K dyz 35 0.154930 1 K dxy Vector 29 Occ=0.000000D+00 E= 5.590918D-01 MO Center= 2.9D-16, -1.1D-16, 1.2D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 -0.862147 1 K dxy 41 0.810148 1 K dxy 50 -0.791527 1 K dyz 44 0.743788 1 K dyz 48 0.504592 1 K dxz 35 0.476191 1 K dxy 42 -0.474159 1 K dxz 38 0.437186 1 K dyz 36 -0.278702 1 K dxz Vector 30 Occ=0.000000D+00 E= 5.590918D-01 MO Center= 3.3D-16, -9.9D-16, -2.7D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 -0.895794 1 K dxy 50 0.898503 1 K dyz 41 0.841766 1 K dxy 44 -0.844312 1 K dyz 35 0.494776 1 K dxy 38 -0.496272 1 K dyz 48 -0.121120 1 K dxz 42 0.113815 1 K dxz 36 0.066899 1 K dxz Vector 31 Occ=0.000000D+00 E= 5.598357D-01 MO Center= 9.4D-15, 1.1D-14, -7.2D-16, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 -0.705930 1 K dxx 40 0.661271 1 K dxx 49 0.537581 1 K dyy 43 -0.503572 1 K dyy 34 0.388901 1 K dxx 37 -0.296156 1 K dyy 51 0.168349 1 K dzz 45 -0.157699 1 K dzz 39 -0.092745 1 K dzz Vector 32 Occ=0.000000D+00 E= 5.598357D-01 MO Center= 6.6D-16, -1.5D-15, 4.1D-17, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 -0.717941 1 K dzz 45 0.672522 1 K dzz 49 0.504765 1 K dyy 43 -0.472832 1 K dyy 39 0.395518 1 K dzz 37 -0.278078 1 K dyy 46 0.213176 1 K dxx 40 -0.199690 1 K dxx 34 -0.117440 1 K dxx Vector 33 Occ=0.000000D+00 E= 7.740618D-01 MO Center= -1.1D-14, -6.3D-15, -1.6D-15, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.481828 1 K py 19 -1.102052 1 K py 21 -1.055966 1 K px 18 0.785334 1 K px 25 -0.724351 1 K py 24 0.516180 1 K px 28 0.421524 1 K py 27 -0.300382 1 K px 13 0.178602 1 K py 12 -0.127274 1 K px Vector 34 Occ=0.000000D+00 E= 7.740618D-01 MO Center= 9.2D-17, 3.2D-16, 1.6D-15, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.798708 1 K pz 20 -1.337719 1 K pz 26 -0.879248 1 K pz 29 0.511664 1 K pz 21 -0.254412 1 K px 14 0.216795 1 K pz 18 0.189209 1 K px 33 -0.151117 1 K pz 24 0.124362 1 K px 22 -0.116754 1 K py Vector 35 Occ=0.000000D+00 E= 7.740618D-01 MO Center= -4.2D-15, -2.9D-15, -7.3D-16, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.460793 1 K px 18 -1.086408 1 K px 22 1.050838 1 K py 19 -0.781520 1 K py 24 -0.714068 1 K px 25 -0.513673 1 K py 27 0.415540 1 K px 28 0.298923 1 K py 23 0.274827 1 K pz 20 -0.204392 1 K pz Vector 36 Occ=0.000000D+00 E= 1.146830D+00 MO Center= 4.9D-16, -6.5D-17, -2.8D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.832554 1 K s 7 -2.489699 1 K s 5 -2.054512 1 K s 40 -1.591694 1 K dxx 43 -1.591694 1 K dyy 45 -1.591694 1 K dzz 8 0.954498 1 K s 46 0.943519 1 K dxx 49 0.943519 1 K dyy 51 0.943519 1 K dzz Vector 37 Occ=0.000000D+00 E= 2.080532D+00 MO Center= -3.4D-15, 2.1D-15, 1.2D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 -2.162483 1 K dxy 35 2.076769 1 K dxy 44 0.685133 1 K dyz 38 -0.657976 1 K dyz 47 0.636286 1 K dxy 50 -0.201593 1 K dyz 42 -0.049287 1 K dxz 36 0.047333 1 K dxz Vector 38 Occ=0.000000D+00 E= 2.080532D+00 MO Center= 3.7D-16, -5.4D-16, 6.0D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 -2.149718 1 K dyz 38 2.064509 1 K dyz 41 -0.686465 1 K dxy 35 0.659256 1 K dxy 50 0.632530 1 K dyz 42 0.235903 1 K dxz 36 -0.226553 1 K dxz 47 0.201985 1 K dxy 48 -0.069412 1 K dxz Vector 39 Occ=0.000000D+00 E= 2.080532D+00 MO Center= 6.5D-16, 5.7D-17, -3.9D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 -2.256123 1 K dxz 36 2.166697 1 K dxz 48 0.663839 1 K dxz 44 -0.239745 1 K dyz 38 0.230242 1 K dyz 50 0.070542 1 K dyz Vector 40 Occ=0.000000D+00 E= 2.080797D+00 MO Center= -8.0D-16, 1.8D-16, -2.4D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 -1.215905 1 K dzz 39 1.167540 1 K dzz 40 1.030412 1 K dxx 34 -0.989425 1 K dxx 51 0.357969 1 K dzz 46 -0.303359 1 K dxx 43 0.185493 1 K dyy 37 -0.178115 1 K dyy 49 -0.054610 1 K dyy Vector 41 Occ=0.000000D+00 E= 2.080797D+00 MO Center= 3.0D-16, 4.8D-16, -7.1D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -1.296912 1 K dyy 37 1.245325 1 K dyy 40 0.809098 1 K dxx 34 -0.776915 1 K dxx 45 0.487814 1 K dzz 39 -0.468410 1 K dzz 49 0.381818 1 K dyy 46 -0.238203 1 K dxx 51 -0.143615 1 K dzz Vector 42 Occ=0.000000D+00 E= 3.833638D+00 MO Center= 4.9D-16, 8.1D-17, 8.1D-16, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 2.423519 1 K pz 17 -2.113472 1 K pz 23 -1.137710 1 K pz 18 0.674140 1 K px 14 0.609703 1 K pz 15 -0.587896 1 K px 26 0.333495 1 K pz 21 -0.316472 1 K px 29 -0.189233 1 K pz 12 0.169598 1 K px Vector 43 Occ=0.000000D+00 E= 3.833638D+00 MO Center= 4.9D-16, 1.8D-17, 2.5D-16, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 2.403828 1 K px 15 -2.096300 1 K px 21 -1.128466 1 K px 20 -0.657796 1 K pz 12 0.604749 1 K px 17 0.573642 1 K pz 19 -0.349984 1 K py 24 0.330785 1 K px 23 0.308799 1 K pz 16 0.305210 1 K py Vector 44 Occ=0.000000D+00 E= 3.833638D+00 MO Center= 3.0D-16, 1.7D-15, -2.1D-16, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.491068 1 K py 16 -2.172379 1 K py 22 -1.169421 1 K py 13 0.626696 1 K py 25 0.342790 1 K py 18 0.317362 1 K px 15 -0.276761 1 K px 28 -0.194507 1 K py 20 -0.165629 1 K pz 21 -0.148984 1 K px Vector 45 Occ=0.000000D+00 E= 4.590965D+00 MO Center= -5.4D-17, -2.3D-15, -1.9D-15, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 37.108977 1 K s 5 -23.668004 1 K s 40 -9.844857 1 K dxx 43 -9.844857 1 K dyy 45 -9.844857 1 K dzz 4 1.879398 1 K s 34 0.807766 1 K dxx 37 0.807766 1 K dyy 39 0.807766 1 K dzz 3 0.337079 1 K s Vector 46 Occ=0.000000D+00 E= 1.681219D+01 MO Center= 9.7D-17, -2.8D-17, 1.4D-19, r^2= 2.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 17.406884 1 K s 6 -17.302582 1 K s 4 -5.933886 1 K s 40 4.561432 1 K dxx 43 4.561432 1 K dyy 45 4.561432 1 K dzz 3 3.035201 1 K s 34 -2.265823 1 K dxx 37 -2.265823 1 K dyy 39 -2.265823 1 K dzz Vector 47 Occ=0.000000D+00 E= 1.973726D+01 MO Center= 5.6D-17, 1.5D-16, 3.8D-16, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 188.137101 1 K s 5 -48.755342 1 K s 40 -46.454147 1 K dxx 43 -46.454147 1 K dyy 45 -46.454147 1 K dzz 34 -25.964625 1 K dxx 37 -25.964625 1 K dyy 39 -25.964625 1 K dzz 3 -5.401405 1 K s 7 4.954137 1 K s Vector 48 Occ=0.000000D+00 E= 9.455084D+01 MO Center= 1.3D-16, 2.5D-17, -1.1D-17, r^2= 4.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.972032 1 K py 13 -0.669512 1 K py 16 0.549509 1 K py 11 -0.415158 1 K pz 19 -0.401033 1 K py 9 0.365341 1 K px 14 0.285951 1 K pz 12 -0.251638 1 K px 17 -0.234697 1 K pz 15 0.206534 1 K px Vector 49 Occ=0.000000D+00 E= 9.455084D+01 MO Center= 1.8D-16, -1.2D-17, 3.4D-17, r^2= 4.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.990756 1 K px 12 -0.682409 1 K px 15 0.560094 1 K px 11 0.492817 1 K pz 18 -0.408758 1 K px 14 -0.339441 1 K pz 17 0.278600 1 K pz 20 -0.203323 1 K pz 21 0.169331 1 K px 10 -0.161894 1 K py Vector 50 Occ=0.000000D+00 E= 9.455084D+01 MO Center= 1.2D-16, -5.9D-18, -1.3D-17, r^2= 4.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.914030 1 K pz 14 -0.629562 1 K pz 10 0.528791 1 K py 17 0.516720 1 K pz 20 -0.377103 1 K pz 9 -0.368246 1 K px 13 -0.364218 1 K py 16 0.298936 1 K py 12 0.253639 1 K px 19 -0.218164 1 K py Vector 51 Occ=0.000000D+00 E= 2.942272D+02 MO Center= 1.2D-16, -1.2D-18, 2.6D-19, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 18.659019 1 K s 40 -4.534958 1 K dxx 43 -4.534958 1 K dyy 45 -4.534958 1 K dzz 34 -3.728145 1 K dxx 37 -3.728145 1 K dyy 39 -3.728145 1 K dzz 4 -1.911672 1 K s 2 -1.843664 1 K s 5 -1.599741 1 K s Task times cpu: 1.9s wall: 1.9s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-m06-2x-100207.movecs Output is written to : homo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 9 is plotted max element 0.41026337633846061 Task times cpu: 1.1s wall: 1.1s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-m06-2x-100207.movecs Output is written to : lumo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 10 is plotted max element 0.67409834020302450 Task times cpu: 1.0s wall: 1.1s NWChem Input Module ------------------- Summary of allocated global arrays ----------------------------------- No active global arrays GA Statistics for process 0 ------------------------------ create destroy get put acc scatter gather read&inc calls: 852 852 1.64e+05 3195 557 0 0 8960 number of processes/call 1.00e+00 1.13e+00 1.39e+00 0.00e+00 0.00e+00 bytes total: 1.39e+08 9.03e+06 1.15e+07 0.00e+00 0.00e+00 7.17e+04 bytes remote: 1.20e+06 5.08e+05 1.04e+06 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 749088 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- current number of blocks 0 0 maximum number of blocks 24 57 current total bytes 0 0 maximum total bytes 80120 32886392 maximum total K-bytes 81 32887 maximum total M-bytes 1 33 CITATION -------- Please cite the following reference when publishing results obtained with NWChem: M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 AUTHORS ------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. Total times cpu: 10.6s wall: 10.8s # MYMACHINENAME: Eric Bylaska - we23441.emsl.pnl.gov :MYMACHINENAME