nwout file for Id=66562 bylaska@archive.emsl.pnl.gov:chemdb2/41/67/nwchemarrows-2021-11-20-13-13-134213.out-398227-2021-11-20-13:37:47 argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2021-11-20-13-13-134213.nw ============================== echo of input deck ============================== permanent_dir /home/bylaska/Projects/Work/RUNARROWS0 scratch_dir /home/bylaska/Projects/Work/RUNARROWS0 ######################### START NWCHEM INPUT DECK - NWJOB 134213 ######################## # # NWChemJobId: 6198936909fd0929a2452556 # # NWChem Input Generation (tnt_submit5) - The current time is Fri Nov 19 22:19:15 2021 # - adding tag osmiles:[C]:osmiles to input deck. # # - pubchem_synonyms = ['(11c)methane', '(13c)methane', '02329_FLUKA', '0CB689EE-132E-4559-A597-C79A40192203', '14493-06-2', '150036-83-2', '295477_ALDRICH', '3B4-2254', '463035_ALDRICH', '490210_ALDRICH', '74-82-8', '8006-14-2', 'AC1L18XA', 'AC1Q2825', # # - queue_number = 134213 # - mformula = C1 # - name = [C] # - smiles = [C] # - csmiles = [C] # - InChI = InChI=1S/C # - InChIKey = OKTJSMMVPCPJKN-UHFFFAOYSA-N # - pubchem_cid = 297 # - pubchem_smiles = C # - pubchem_iupac = methane # - pubchem_synonym0 = (11c)methane # - theory = dft # - pspw4 = False # - paw = False # - xc = blyp # - basis = default # - basisHZ = default # - theory_property = dft # - property_pspw4 = False # - property_paw = False # - xc_property = blyp # - basis_property = default # - basisHZ_property = default # - type = ovcb # - solvation_type = COSMO # - charge = 0 # - mult = 3 # - 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 # # # # # # # # # # # # # # # # # # # # # # # # # # # # .. # C # # # # # title "swnc: ovcb theory=dft xc=blyp formula=C1 charge=0 mult=3" #machinejob:Shirky #vtag= osmiles:[C]:osmiles echo start dft-blyp-134213 memory 1900 mb charge 0 geometry units angstroms print xyz noautosym C 0.000000 -0.000000 0.000000 end basis "ao basis" cartesian print C library "6-311++G(2d,2p)" end dft direct noio grid nodisk mult 3 xc becke88 lyp 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 2.096000 end task dft energy ignore ### Generating HOMO and LUMO Gaussian cube files ### dplot TITLE HOMO_Alpha_Orbital vectors dft-blyp-134213.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin alpha orbitals view 1 4 gaussian output homo-alpha.cube end task dplot dplot TITLE LUMO_Alpha_Orbital vectors dft-blyp-134213.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin alpha orbitals view 1 5 gaussian output lumo-alpha.cube end task dplot dplot TITLE HOMO_Beta_Orbital vectors dft-blyp-134213.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin beta orbitals view 1 2 gaussian output homo-beta.cube end task dplot dplot TITLE LUMO_Beta_Orbital vectors dft-blyp-134213.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin beta orbitals view 1 3 gaussian output lumo-beta.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 134213 ######################## ================================================================================ 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 = arrow13 program = /home/bylaska/bin/nwchem date = Sat Nov 20 13:13:06 2021 compiled = Wed_Sep_01_21:43:00_2021 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = 7.0.0 nwchem revision = nwchem_on_git-2849-g9a2f8ae ga revision = 5.8.0 use scalapack = F input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2021-11-20-13-13-134213.nw prefix = dft-blyp-134213. data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-blyp-134213.db status = startup nproc = 32 time left = -1s Memory information ------------------ heap = 62259198 doubles = 475.0 Mbytes stack = 62259195 doubles = 475.0 Mbytes global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack) total = 249036793 doubles = 1900.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = /home/bylaska/Projects/Work/RUNARROWS0 0 scratch = /home/bylaska/Projects/Work/RUNARROWS0 NWChem Input Module ------------------- swnc: ovcb theory=dft xc=blyp formula=C1 charge=0 mult=3 -------------------------------------------------------- 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 C 6.0000 0.00000000 0.00000000 0.00000000 Atomic Mass ----------- C 12.000000 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 C 0.00000000 0.00000000 0.00000000 library name resolved from: .nwchemrc library file name is: Basis "ao basis" -> "" (cartesian) ----- C (Carbon) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 4.56324000E+03 0.001967 1 S 6.82024000E+02 0.015231 1 S 1.54973000E+02 0.076127 1 S 4.44553000E+01 0.260801 1 S 1.30290000E+01 0.616462 1 S 1.82773000E+00 0.221006 2 S 2.09642000E+01 0.114660 2 S 4.80331000E+00 0.919999 2 S 1.45933000E+00 -0.003031 3 P 2.09642000E+01 0.040249 3 P 4.80331000E+00 0.237594 3 P 1.45933000E+00 0.815854 4 S 4.83456000E-01 1.000000 5 P 4.83456000E-01 1.000000 6 S 1.45585000E-01 1.000000 7 P 1.45585000E-01 1.000000 8 S 4.38000000E-02 1.000000 9 P 4.38000000E-02 1.000000 10 D 1.25200000E+00 1.000000 11 D 3.13000000E-01 1.000000 Summary of "ao basis" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d Deleted DRIVER restart files NWChem Geometry Optimization ---------------------------- swnc: ovcb theory=dft xc=blyp formula=C1 charge=0 mult=3 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 C 6.0000 0.00000000 0.00000000 0.00000000 Atomic Mass ----------- C 12.000000 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=blyp formula=C1 charge=0 mult=3 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 6 Alpha electrons : 4 Beta electrons : 2 Charge : 0 Spin multiplicity: 3 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 29 number of shells: 11 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- Becke 1988 Exchange Functional 1.000 Lee-Yang-Parr Correlation Functional 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. --- ---------- --------- --------- --------- C 0.70 49 8.0 434 Grid pruning is: on Number of quadrature shells: 49 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: -37.66911787 Non-variational initial energy ------------------------------ Total energy = -37.313499 1-e energy = -50.414240 2-e energy = 13.100741 HOMO = -0.080013 LUMO = -0.080013 Time after variat. SCF: 4.4 Time prior to 1st pass: 4.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.26 62257662 Stack Space remaining (MW): 62.26 62258836 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -37.7906637584 -3.78D+01 1.42D-02 1.31D-01 4.6 4.11D-03 4.44D-02 d= 0,ls=0.0,diis 2 -37.8210846816 -3.04D-02 6.34D-03 5.26D-02 4.7 5.47D-03 2.18D-02 d= 0,ls=0.0,diis 3 -37.8452921062 -2.42D-02 5.38D-04 6.88D-04 4.9 2.57D-04 2.40D-04 d= 0,ls=0.0,diis 4 -37.8455052260 -2.13D-04 7.36D-05 6.34D-06 5.0 4.78D-05 1.19D-06 d= 0,ls=0.0,diis 5 -37.8455080662 -2.84D-06 4.41D-06 2.29D-08 5.2 5.49D-06 2.77D-08 d= 0,ls=0.0,diis 6 -37.8455080843 -1.82D-08 3.40D-07 4.86D-11 5.3 1.92D-07 1.79D-11 Total DFT energy = -37.845508084325 One electron energy = -50.458856616327 Coulomb energy = 17.830142037817 Exchange-Corr. energy = -5.216793505815 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 5.999999982442 Total iterative time = 0.9s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-1.004474D+01 MO Center= -6.7D-18, -1.9D-18, 1.3D-17, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.565429 1 C s 2 0.451432 1 C s 10 0.045678 1 C s 6 0.036983 1 C s Vector 2 Occ=1.000000D+00 E=-5.211807D-01 MO Center= -5.2D-16, 4.0D-16, 3.0D-15, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.647866 1 C s 10 0.374049 1 C s 2 -0.204187 1 C s 1 -0.134109 1 C s 24 0.034555 1 C dxx 27 0.034371 1 C dyy 29 0.029357 1 C dzz 14 0.027920 1 C s Vector 3 Occ=1.000000D+00 E=-2.182359D-01 MO Center= 6.5D-17, -1.6D-15, 1.5D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.447965 1 C py 12 0.399920 1 C py 4 0.302784 1 C py 9 -0.086185 1 C pz 13 -0.076941 1 C pz 16 0.065252 1 C py 5 -0.058253 1 C pz Vector 4 Occ=1.000000D+00 E=-2.182359D-01 MO Center= 1.6D-15, 1.1D-16, 8.9D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.455872 1 C px 11 0.406980 1 C px 3 0.308128 1 C px 15 0.066404 1 C px Vector 5 Occ=0.000000D+00 E=-1.959177D-01 MO Center= 1.2D-16, -6.8D-16, -3.0D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.433821 1 C pz 13 0.418644 1 C pz 5 0.287657 1 C pz 8 0.083350 1 C py 17 0.081041 1 C pz 12 0.080434 1 C py 4 0.055267 1 C py Vector 6 Occ=0.000000D+00 E= 1.774784D-02 MO Center= 2.9D-15, 6.0D-15, 2.4D-14, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.727805 1 C s 14 -1.644087 1 C s 24 -0.242939 1 C dxx 27 -0.242965 1 C dyy 29 -0.243669 1 C dzz 6 -0.126433 1 C s 2 -0.075087 1 C s 1 -0.042180 1 C s Vector 7 Occ=0.000000D+00 E= 5.952863D-02 MO Center= -5.0D-15, -7.1D-17, -1.8D-16, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.164609 1 C px 11 -0.360581 1 C px 7 -0.154537 1 C px 3 -0.130058 1 C px 17 0.040614 1 C pz Vector 8 Occ=0.000000D+00 E= 5.952891D-02 MO Center= 4.5D-19, 4.1D-16, -7.2D-17, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.144421 1 C py 12 -0.354330 1 C py 17 -0.220174 1 C pz 8 -0.151859 1 C py 4 -0.127804 1 C py 13 0.068168 1 C pz 9 0.029216 1 C pz Vector 9 Occ=0.000000D+00 E= 6.511104D-02 MO Center= 9.2D-16, -4.5D-15, -2.4D-14, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.150513 1 C pz 13 -0.382639 1 C pz 16 0.220995 1 C py 9 -0.156150 1 C pz 5 -0.129311 1 C pz 12 -0.073500 1 C py 15 -0.043394 1 C px 8 -0.029994 1 C py Vector 10 Occ=0.000000D+00 E= 3.453764D-01 MO Center= -2.6D-14, -6.7D-15, 9.4D-15, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.658904 1 C s 6 -3.205259 1 C s 14 -1.754293 1 C s 24 -1.651357 1 C dxx 27 -1.651253 1 C dyy 29 -1.648432 1 C dzz 2 0.090268 1 C s 1 0.077130 1 C s 18 -0.051050 1 C dxx 21 -0.050824 1 C dyy Vector 11 Occ=0.000000D+00 E= 4.805079D-01 MO Center= 2.9D-14, 1.8D-15, 1.8D-15, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.619756 1 C px 7 -0.853111 1 C px 15 -0.765495 1 C px 3 -0.263066 1 C px 12 0.112328 1 C py 8 -0.059163 1 C py 16 -0.053086 1 C py 13 0.039077 1 C pz Vector 12 Occ=0.000000D+00 E= 4.805080D-01 MO Center= -3.0D-16, 8.7D-15, 1.4D-16, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.591027 1 C py 8 -0.837979 1 C py 16 -0.751918 1 C py 13 -0.309527 1 C pz 4 -0.258400 1 C py 9 0.163025 1 C pz 17 0.146282 1 C pz 11 -0.102869 1 C px 7 0.054180 1 C px 5 0.050271 1 C pz Vector 13 Occ=0.000000D+00 E= 4.953226D-01 MO Center= 2.7D-16, -1.4D-15, -6.1D-15, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.586460 1 C pz 9 -0.860639 1 C pz 17 -0.742330 1 C pz 12 0.304797 1 C py 5 -0.258226 1 C pz 8 -0.165350 1 C py 16 -0.142619 1 C py 11 -0.059413 1 C px 4 -0.049612 1 C py 7 0.032229 1 C px Vector 14 Occ=0.000000D+00 E= 6.057341D-01 MO Center= 8.6D-16, 1.7D-15, -2.9D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.841932 1 C dxx 27 -0.810735 1 C dyy 25 0.340296 1 C dxy 28 0.324262 1 C dyz 29 -0.031197 1 C dzz Vector 15 Occ=0.000000D+00 E= 6.057341D-01 MO Center= 1.6D-16, 5.8D-16, -1.1D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.652416 1 C dxy 26 -0.329984 1 C dxz 27 0.172930 1 C dyy 24 -0.167209 1 C dxx 19 0.026884 1 C dxy Vector 16 Occ=0.000000D+00 E= 6.066831D-01 MO Center= -5.0D-16, 2.3D-16, -8.8D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.347149 1 C dxz 28 -0.931220 1 C dyz 25 0.297075 1 C dxy 29 0.238444 1 C dzz 27 -0.187736 1 C dyy 24 -0.050708 1 C dxx Vector 17 Occ=0.000000D+00 E= 6.066831D-01 MO Center= 3.6D-16, -3.1D-16, -3.3D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.297334 1 C dyz 26 1.012021 1 C dxz 27 0.257361 1 C dyy 29 -0.219823 1 C dzz 25 0.142776 1 C dxy 24 -0.037539 1 C dxx Vector 18 Occ=0.000000D+00 E= 6.167235D-01 MO Center= 9.7D-16, -1.4D-15, -2.6D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 0.950465 1 C dzz 28 0.552065 1 C dyz 24 -0.484219 1 C dxx 27 -0.433196 1 C dyy 26 -0.107484 1 C dxz 10 -0.038984 1 C s Vector 19 Occ=0.000000D+00 E= 1.269145D+00 MO Center= -1.0D-15, 7.1D-17, -7.1D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.135307 1 C s 24 -2.793018 1 C dxx 27 -2.792686 1 C dyy 29 -2.783698 1 C dzz 6 -1.771711 1 C s 14 -1.006983 1 C s 2 -0.322794 1 C s 1 -0.130692 1 C s 23 -0.082968 1 C dzz 21 -0.068445 1 C dyy Vector 20 Occ=0.000000D+00 E= 2.518019D+00 MO Center= 1.6D-16, 6.8D-16, -6.5D-17, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.576677 1 C py 4 -1.286617 1 C py 12 -0.873042 1 C py 9 -0.302615 1 C pz 16 0.288573 1 C py 5 0.246943 1 C pz 13 0.167565 1 C pz 17 -0.055387 1 C pz Vector 21 Occ=0.000000D+00 E= 2.518020D+00 MO Center= 1.1D-14, -1.8D-16, 4.8D-16, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.604372 1 C px 3 -1.309217 1 C px 11 -0.888377 1 C px 15 0.293642 1 C px 9 0.059464 1 C pz 5 -0.048525 1 C pz 13 -0.032927 1 C pz Vector 22 Occ=0.000000D+00 E= 2.544138D+00 MO Center= 1.3D-16, -1.6D-16, 5.2D-16, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.567592 1 C pz 5 -1.289115 1 C pz 13 -0.864970 1 C pz 8 0.301180 1 C py 17 0.285743 1 C pz 4 -0.247676 1 C py 12 -0.166186 1 C py 7 -0.058658 1 C px 16 0.054899 1 C py 3 0.048237 1 C px Vector 23 Occ=0.000000D+00 E= 3.061338D+00 MO Center= 4.7D-16, 1.9D-16, -1.8D-17, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.916544 1 C dxx 21 -0.880618 1 C dyy 19 0.653274 1 C dxy 24 -0.431426 1 C dxx 27 0.414515 1 C dyy 22 0.362823 1 C dyz 25 -0.307502 1 C dxy 28 -0.170784 1 C dyz 20 -0.056971 1 C dxz 23 -0.035926 1 C dzz Vector 24 Occ=0.000000D+00 E= 3.061338D+00 MO Center= -4.2D-16, 2.0D-16, -5.5D-17, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.796855 1 C dxy 25 -0.845796 1 C dxy 20 -0.369605 1 C dxz 18 -0.325926 1 C dxx 21 0.327215 1 C dyy 26 0.173976 1 C dxz 24 0.153416 1 C dxx 27 -0.154023 1 C dyy 22 -0.058523 1 C dyz 28 0.027547 1 C dyz Vector 25 Occ=0.000000D+00 E= 3.078514D+00 MO Center= -5.1D-18, 1.2D-16, 6.2D-17, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.807410 1 C dyz 28 -0.848522 1 C dyz 21 0.360621 1 C dyy 23 -0.362006 1 C dzz 27 -0.169300 1 C dyy 29 0.169950 1 C dzz 19 -0.077342 1 C dxy 25 0.036310 1 C dxy Vector 26 Occ=0.000000D+00 E= 3.078514D+00 MO Center= -2.7D-16, -6.9D-18, -8.4D-18, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.907945 1 C dxz 26 -0.895719 1 C dxz 19 0.365160 1 C dxy 25 -0.171431 1 C dxy 18 -0.071462 1 C dxx 22 0.061641 1 C dyz 23 0.061940 1 C dzz 24 0.033549 1 C dxx 28 -0.028938 1 C dyz 29 -0.029080 1 C dzz Vector 27 Occ=0.000000D+00 E= 3.107300D+00 MO Center= -2.1D-16, -3.4D-17, -1.6D-16, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.064482 1 C dzz 22 0.624364 1 C dyz 18 -0.558100 1 C dxx 29 -0.514742 1 C dzz 21 -0.500406 1 C dyy 28 -0.291788 1 C dyz 24 0.243550 1 C dxx 27 0.216588 1 C dyy 20 -0.121628 1 C dxz 26 0.056841 1 C dxz Vector 28 Occ=0.000000D+00 E= 8.398472D+00 MO Center= 1.5D-16, -2.5D-17, -2.6D-17, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 7.145570 1 C s 10 4.132623 1 C s 18 -3.152658 1 C dxx 21 -3.152621 1 C dyy 23 -3.151615 1 C dzz 24 -2.036292 1 C dxx 27 -2.036310 1 C dyy 29 -2.036798 1 C dzz 2 -1.799947 1 C s 14 -0.393900 1 C s Vector 29 Occ=0.000000D+00 E= 3.251261D+01 MO Center= 1.9D-16, 2.5D-18, -1.7D-16, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.585433 1 C s 10 4.826291 1 C s 2 -4.239095 1 C s 18 -2.498244 1 C dxx 21 -2.498234 1 C dyy 23 -2.497955 1 C dzz 1 2.476983 1 C s 24 -2.194946 1 C dxx 27 -2.194949 1 C dyy 29 -2.195032 1 C dzz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-1.001919D+01 MO Center= -1.4D-17, 4.5D-18, 1.6D-17, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566515 1 C s 2 0.452081 1 C s 10 0.039824 1 C s 6 0.033108 1 C s Vector 2 Occ=1.000000D+00 E=-4.363421D-01 MO Center= -3.4D-16, 5.8D-16, 3.4D-15, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.591792 1 C s 10 0.447371 1 C s 2 -0.196801 1 C s 1 -0.129926 1 C s 14 0.045866 1 C s 29 0.040811 1 C dzz Vector 3 Occ=0.000000D+00 E=-1.674917D-01 MO Center= -2.8D-16, -3.0D-16, -3.8D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.428464 1 C pz 9 0.412202 1 C pz 5 0.283438 1 C pz 17 0.110193 1 C pz 12 0.082321 1 C py 8 0.079197 1 C py 4 0.054457 1 C py Vector 4 Occ=0.000000D+00 E=-1.204101D-01 MO Center= 9.9D-16, 1.9D-16, 1.3D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.440493 1 C px 7 0.386387 1 C px 3 0.274790 1 C px 15 0.177634 1 C px Vector 5 Occ=0.000000D+00 E=-1.204100D-01 MO Center= 6.1D-17, 1.5D-15, 6.5D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.432893 1 C py 8 0.379720 1 C py 4 0.270049 1 C py 16 0.174569 1 C py 13 -0.083064 1 C pz 9 -0.072861 1 C pz 5 -0.051817 1 C pz 17 -0.033497 1 C pz Vector 6 Occ=0.000000D+00 E= 2.790924D-02 MO Center= 6.4D-15, 1.7D-15, 4.0D-14, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.966023 1 C s 14 -1.699819 1 C s 24 -0.283829 1 C dxx 27 -0.283795 1 C dyy 29 -0.282860 1 C dzz 6 -0.210503 1 C s 2 -0.075808 1 C s 1 -0.042641 1 C s Vector 7 Occ=0.000000D+00 E= 6.823209D-02 MO Center= 1.5D-15, -7.4D-15, -3.9D-14, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.156349 1 C pz 13 -0.417071 1 C pz 16 0.222170 1 C py 9 -0.159052 1 C pz 5 -0.137016 1 C pz 12 -0.080132 1 C py 15 -0.043251 1 C px 8 -0.030559 1 C py 4 -0.026325 1 C py Vector 8 Occ=0.000000D+00 E= 7.681328D-02 MO Center= -8.2D-15, -1.4D-16, -2.5D-16, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.186324 1 C px 11 -0.496466 1 C px 7 -0.166022 1 C px 3 -0.152717 1 C px 17 0.040431 1 C pz Vector 9 Occ=0.000000D+00 E= 7.681329D-02 MO Center= -5.0D-17, 4.9D-15, -9.3D-16, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.165715 1 C py 12 -0.487842 1 C py 17 -0.224438 1 C pz 8 -0.163138 1 C py 4 -0.150064 1 C py 13 0.093925 1 C pz 9 0.031409 1 C pz 5 0.028892 1 C pz Vector 10 Occ=0.000000D+00 E= 3.704412D-01 MO Center= -4.0D-15, 2.8D-15, 1.4D-14, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.768001 1 C s 6 -3.261504 1 C s 14 -1.716180 1 C s 24 -1.711212 1 C dxx 27 -1.710647 1 C dyy 29 -1.695309 1 C dzz 2 0.091111 1 C s 1 0.079250 1 C s 23 -0.055803 1 C dzz 21 -0.044431 1 C dyy Vector 11 Occ=0.000000D+00 E= 5.096803D-01 MO Center= -1.0D-15, -3.9D-15, -1.1D-14, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.576865 1 C pz 9 -0.869773 1 C pz 17 -0.729932 1 C pz 12 0.302964 1 C py 5 -0.262324 1 C pz 8 -0.167110 1 C py 16 -0.140242 1 C py 11 -0.058982 1 C px 4 -0.050400 1 C py 7 0.032534 1 C px Vector 12 Occ=0.000000D+00 E= 5.400320D-01 MO Center= 2.9D-17, 1.4D-15, 4.2D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.587749 1 C px 7 -0.904860 1 C px 15 -0.717159 1 C px 3 -0.271861 1 C px 13 0.058766 1 C pz 9 -0.033491 1 C pz 17 -0.026544 1 C pz Vector 13 Occ=0.000000D+00 E= 5.400321D-01 MO Center= -1.7D-15, -5.6D-16, 5.9D-16, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.560337 1 C py 8 -0.889238 1 C py 16 -0.704778 1 C py 13 -0.299493 1 C pz 4 -0.267168 1 C py 9 0.170681 1 C pz 17 0.135276 1 C pz 5 0.051280 1 C pz Vector 14 Occ=0.000000D+00 E= 6.432982D-01 MO Center= 1.3D-15, -8.6D-16, -2.1D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 0.994113 1 C dzz 28 0.553113 1 C dyz 24 -0.443294 1 C dxx 27 -0.392173 1 C dyy 10 -0.189998 1 C s 26 -0.107682 1 C dxz 6 0.032220 1 C s 14 0.029973 1 C s Vector 15 Occ=0.000000D+00 E= 6.528588D-01 MO Center= 1.5D-15, -1.0D-15, -5.4D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.691789 1 C dxz 25 0.324948 1 C dxy 24 -0.063366 1 C dxx 29 0.060632 1 C dzz 28 0.025879 1 C dyz Vector 16 Occ=0.000000D+00 E= 6.528588D-01 MO Center= 4.3D-17, 1.4D-15, -1.5D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.603264 1 C dyz 27 0.319846 1 C dyy 29 -0.319941 1 C dzz 25 -0.062755 1 C dxy Vector 17 Occ=0.000000D+00 E= 6.797869D-01 MO Center= 1.1D-15, 3.3D-16, -2.4D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.841678 1 C dxx 27 -0.815432 1 C dyy 25 -0.372533 1 C dxy 28 0.299404 1 C dyz 26 0.134540 1 C dxz 29 -0.026246 1 C dzz Vector 18 Occ=0.000000D+00 E= 6.797869D-01 MO Center= 2.8D-15, -1.3D-15, 3.5D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.656945 1 C dxy 26 -0.303726 1 C dxz 24 0.195481 1 C dxx 27 -0.177302 1 C dyy 28 0.130108 1 C dyz Vector 19 Occ=0.000000D+00 E= 1.322909D+00 MO Center= -3.5D-16, 1.8D-16, 4.2D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.973875 1 C s 24 -2.757966 1 C dxx 27 -2.757570 1 C dyy 29 -2.746839 1 C dzz 6 -1.680252 1 C s 14 -0.978929 1 C s 2 -0.328988 1 C s 1 -0.133888 1 C s 18 -0.083914 1 C dxx 21 -0.083153 1 C dyy Vector 20 Occ=0.000000D+00 E= 2.563353D+00 MO Center= -1.5D-16, 5.5D-16, -3.0D-16, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.568093 1 C pz 5 -1.288426 1 C pz 13 -0.861785 1 C pz 8 0.301278 1 C py 17 0.284379 1 C pz 4 -0.247546 1 C py 12 -0.165575 1 C py 7 -0.058657 1 C px 16 0.054638 1 C py 3 0.048196 1 C px Vector 21 Occ=0.000000D+00 E= 2.608502D+00 MO Center= 7.2D-16, 8.8D-17, 3.9D-17, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.593965 1 C px 3 -1.312477 1 C px 11 -0.870348 1 C px 15 0.286370 1 C px 9 0.059797 1 C pz 5 -0.049237 1 C pz 13 -0.032651 1 C pz Vector 22 Occ=0.000000D+00 E= 2.608502D+00 MO Center= 6.4D-17, 3.3D-16, -2.3D-17, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.566475 1 C py 4 -1.289842 1 C py 12 -0.855338 1 C py 9 -0.300513 1 C pz 16 0.281431 1 C py 5 0.247443 1 C pz 13 0.164088 1 C pz 17 -0.053990 1 C pz Vector 23 Occ=0.000000D+00 E= 3.153253D+00 MO Center= -5.2D-17, -5.0D-17, -4.4D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.071231 1 C dzz 22 0.624336 1 C dyz 18 -0.551264 1 C dxx 21 -0.493564 1 C dyy 29 -0.462877 1 C dzz 24 0.289396 1 C dxx 28 -0.289475 1 C dyz 27 0.262643 1 C dyy 20 -0.121555 1 C dxz 10 -0.069530 1 C s Vector 24 Occ=0.000000D+00 E= 3.168695D+00 MO Center= 2.8D-16, 1.9D-18, 2.2D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.908003 1 C dxz 26 -0.882616 1 C dxz 19 0.367189 1 C dxy 25 -0.169856 1 C dxy 23 0.071914 1 C dzz 18 -0.071470 1 C dxx 29 -0.033267 1 C dzz 24 0.033061 1 C dxx Vector 25 Occ=0.000000D+00 E= 3.168696D+00 MO Center= 1.8D-17, -8.6D-16, -5.0D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.808548 1 C dyz 28 -0.836610 1 C dyz 21 0.360773 1 C dyy 23 -0.360181 1 C dzz 27 -0.166889 1 C dyy 29 0.166615 1 C dzz 19 -0.067198 1 C dxy 25 0.031085 1 C dxy 20 0.029288 1 C dxz Vector 26 Occ=0.000000D+00 E= 3.213590D+00 MO Center= -2.2D-17, -1.3D-16, 2.5D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.948148 1 C dxx 21 -0.918549 1 C dyy 24 -0.435671 1 C dxx 27 0.422071 1 C dyy 19 -0.415129 1 C dxy 22 0.337434 1 C dyz 25 0.190751 1 C dxy 28 -0.155050 1 C dyz 20 0.150688 1 C dxz 26 -0.069241 1 C dxz Vector 27 Occ=0.000000D+00 E= 3.213590D+00 MO Center= 4.9D-16, -6.9D-17, 3.1D-17, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.866511 1 C dxy 25 -0.857656 1 C dxy 20 -0.342313 1 C dxz 18 0.217906 1 C dxx 21 -0.197506 1 C dyy 26 0.157292 1 C dxz 22 0.145710 1 C dyz 24 -0.100127 1 C dxx 27 0.090753 1 C dyy 28 -0.066953 1 C dyz Vector 28 Occ=0.000000D+00 E= 8.467632D+00 MO Center= 4.9D-18, -4.6D-18, 1.8D-17, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 7.141203 1 C s 10 4.122772 1 C s 18 -3.152181 1 C dxx 21 -3.152031 1 C dyy 23 -3.147963 1 C dzz 24 -2.031642 1 C dxx 27 -2.031705 1 C dyy 29 -2.033404 1 C dzz 2 -1.796215 1 C s 14 -0.392916 1 C s Vector 29 Occ=0.000000D+00 E= 3.254734D+01 MO Center= -4.0D-18, -1.4D-18, -1.0D-17, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.590320 1 C s 10 4.828579 1 C s 2 -4.240426 1 C s 18 -2.500020 1 C dxx 21 -2.500021 1 C dyy 23 -2.500056 1 C dzz 1 2.476668 1 C s 24 -2.196181 1 C dxx 27 -2.196184 1 C dyy 29 -2.196259 1 C dzz alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 5 4 3 6 8 9 7 10 overlap 1.000 0.998 0.990 0.990 0.999 0.999 0.990 0.990 0.999 0.999 alpha 11 12 13 14 15 16 17 18 19 20 beta 12 13 11 17 18 15 16 14 19 22 overlap 0.995 0.995 1.000 0.911 0.911 0.803 0.803 0.999 0.999 1.000 alpha 21 22 23 24 25 26 27 28 29 beta 21 20 26 27 25 24 23 28 29 overlap 1.000 1.000 0.843 0.843 1.000 1.000 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 2.0031 (Exact = 2.0000) General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 6 Alpha electrons : 4 Beta electrons : 2 Charge : 0 Spin multiplicity: 3 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 29 number of shells: 11 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- Becke 1988 Exchange Functional 1.000 Lee-Yang-Parr Correlation Functional 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. --- ---------- --------- --------- --------- C 0.70 49 8.0 434 Grid pruning is: on Number of quadrature shells: 49 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=blyp formula=C1 charge=0 mult=3 charge = 0.00 wavefunction = open shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.04 | ---------------------------------------- | WALL | 0.00 | 0.04 | ---------------------------------------- @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- @ 0 -37.84550808 0.0D+00 0.00000 0.00000 0.00000 0.00000 5.7 ok ok ok ok Warning ... line search gradient +ve 1.0000000000000000 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=blyp formula=C1 charge=0 mult=3 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d The DFT is already converged Total DFT energy = -37.845508084325 Line search: step=-1.00 grad= 0.0D+00 hess= 0.0D+00 energy= -37.845508 mode=accept new step=-1.00 predicted energy= -37.845508 -------- 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 C 6.0000 0.00000000 0.00000000 0.00000000 Atomic Mass ----------- C 12.000000 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=blyp formula=C1 charge=0 mult=3 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d The DFT is already converged Total DFT energy = -37.845508084325 General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 6 Alpha electrons : 4 Beta electrons : 2 Charge : 0 Spin multiplicity: 3 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 29 number of shells: 11 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- Becke 1988 Exchange Functional 1.000 Lee-Yang-Parr Correlation Functional 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. --- ---------- --------- --------- --------- C 0.70 49 8.0 434 Grid pruning is: on Number of quadrature shells: 49 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=blyp formula=C1 charge=0 mult=3 charge = 0.00 wavefunction = open shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.04 | ---------------------------------------- | WALL | 0.00 | 0.04 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 1 -37.84550808 0.0D+00 0.00000 0.00000 0.00000 0.00000 6.2 ok ok ok ok ---------------------- Optimization converged ---------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 1 -37.84550808 0.0D+00 0.00000 0.00000 0.00000 0.00000 6.2 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 C 6.0000 0.00000000 0.00000000 0.00000000 Atomic Mass ----------- C 12.000000 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: 6.0s wall: 6.1s NWChem Input Module ------------------- NWChem Nuclear Hessian and Frequency Analysis --------------------------------------------- NWChem Finite-difference Hessian -------------------------------- NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=blyp formula=C1 charge=0 mult=3 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d The DFT is already converged Total DFT energy = -37.845508084325 Saving state for dft with suffix hess /home/bylaska/Projects/Work/RUNARROWS0/dft-blyp-134213.movecs initial hessian zero matrix atom: 1 xyz: 1(+) wall time: 7.0 date: Sat Nov 20 13:13:13 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=blyp formula=C1 charge=0 mult=3 Caching 1-el integrals Time after variat. SCF: 7.2 Time prior to 1st pass: 7.2 Total DFT energy = -37.845508084411 One electron energy = -50.458875652227 Coulomb energy = 17.830165225618 Exchange-Corr. energy = -5.216797657802 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 5.999999982444 Total iterative time = 0.3s -------------------------- Expectation value of S2: -------------------------- = 2.0031 (Exact = 2.0000) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 atom: 1 xyz: 1(-) wall time: 7.9 date: Sat Nov 20 13:13:13 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=blyp formula=C1 charge=0 mult=3 Caching 1-el integrals Time after variat. SCF: 8.1 Time prior to 1st pass: 8.1 Total DFT energy = -37.845508084411 One electron energy = -50.458875652227 Coulomb energy = 17.830165225618 Exchange-Corr. energy = -5.216797657802 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 5.999999982444 Total iterative time = 0.3s -------------------------- Expectation value of S2: -------------------------- = 2.0031 (Exact = 2.0000) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 atom: 1 xyz: 2(+) wall time: 8.7 date: Sat Nov 20 13:13:14 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=blyp formula=C1 charge=0 mult=3 Caching 1-el integrals Time after variat. SCF: 8.9 Time prior to 1st pass: 8.9 Total DFT energy = -37.845508084411 One electron energy = -50.458875652227 Coulomb energy = 17.830165225618 Exchange-Corr. energy = -5.216797657802 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 5.999999982444 Total iterative time = 0.3s -------------------------- Expectation value of S2: -------------------------- = 2.0031 (Exact = 2.0000) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.000000 0.010000 0.000000 0.000000 -0.000000 0.000000 atom: 1 xyz: 2(-) wall time: 9.6 date: Sat Nov 20 13:13:15 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=blyp formula=C1 charge=0 mult=3 Caching 1-el integrals Time after variat. SCF: 9.8 Time prior to 1st pass: 9.8 Total DFT energy = -37.845508084411 One electron energy = -50.458875652227 Coulomb energy = 17.830165225618 Exchange-Corr. energy = -5.216797657802 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 5.999999982444 Total iterative time = 0.3s -------------------------- Expectation value of S2: -------------------------- = 2.0031 (Exact = 2.0000) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.000000 -0.010000 0.000000 0.000000 0.000000 -0.000000 atom: 1 xyz: 3(+) wall time: 10.5 date: Sat Nov 20 13:13:16 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=blyp formula=C1 charge=0 mult=3 Caching 1-el integrals Time after variat. SCF: 10.7 Time prior to 1st pass: 10.7 Total DFT energy = -37.845508084411 One electron energy = -50.458875652227 Coulomb energy = 17.830165225618 Exchange-Corr. energy = -5.216797657802 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 5.999999982444 Total iterative time = 0.3s -------------------------- Expectation value of S2: -------------------------- = 2.0031 (Exact = 2.0000) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.000000 0.000000 0.010000 -0.000000 0.000000 0.000000 atom: 1 xyz: 3(-) wall time: 11.3 date: Sat Nov 20 13:13:17 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=blyp formula=C1 charge=0 mult=3 Caching 1-el integrals Time after variat. SCF: 11.5 Time prior to 1st pass: 11.5 Total DFT energy = -37.845508084411 One electron energy = -50.458875652227 Coulomb energy = 17.830165225618 Exchange-Corr. energy = -5.216797657802 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 5.999999982444 Total iterative time = 0.3s -------------------------- Expectation value of S2: -------------------------- = 2.0031 (Exact = 2.0000) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.000000 0.000000 -0.010000 0.000000 0.000000 0.000000 finite difference hessian delta = 1.00000000000000002E-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-blyp-134213.hess Deleting state for dft with suffix hess /home/bylaska/Projects/Work/RUNARROWS0/dft-blyp-134213.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 -------------------------------------------------------------------------- C 1 0.0000000D+00 0.0000000D+00 0.0000000D+00 1.2000000D+01 -------------------------------------------------------------------------- ---------------------------------------------------- MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu) ---------------------------------------------------- 1 2 3 ----- ----- ----- ----- ----- 1 1.55498D-27 2 -7.75342D-30 -9.47990D-27 3 -2.17471D-27 2.66586D-27 5.48428D-28 ------------------------------------------------- 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 = 33.383 cal/mol-K - Translational = 33.383 cal/mol-K (mol. weight = 12.0000) - 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: 5.7s wall: 5.8s NWChem Input Module ------------------- unset: warning: scf:converged is not in the database NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=blyp formula=C1 charge=0 mult=3 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d solvent parameters solvname_short: h2o solvname_long: water dielec: 78.4000 dielecinf: 1.7769 --------------- -cosmo- solvent --------------- Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian -lineq- algorithm = 0 -bem- low level = 3 -bem- from -octahedral- gaussian surface charge width = 0.98000 degree of switching = 1.00000 switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.096 solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 0.00000000 0.00000000 0.00000000 2.096 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 = 55.207 angstrom**2 molecular volume = 38.571 angstrom**3 G(cav/disp) = 1.136 kcal/mol ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 6 Alpha electrons : 4 Beta electrons : 2 Charge : 0 Spin multiplicity: 3 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 29 number of shells: 11 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- Becke 1988 Exchange Functional 1.000 Lee-Yang-Parr Correlation Functional 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. --- ---------- --------- --------- --------- C 0.70 49 8.0 434 Grid pruning is: on Number of quadrature shells: 49 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=blyp formula=C1 charge=0 mult=3 Time after variat. SCF: 12.4 Time prior to 1st pass: 12.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.26 62257118 Stack Space remaining (MW): 62.26 62258836 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -37.8455080844 -3.78D+01 1.72D-07 1.63D-12 12.6 4.88D-08 9.69D-13 d= 0,ls=0.0,diis 2 -37.8455080844 -2.87D-12 9.05D-08 1.21D-12 12.7 2.20D-08 9.33D-13 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.26 62256574 Stack Space remaining (MW): 62.26 62258836 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.0,diis 1 -37.8464841258 -9.76D-04 1.53D-04 1.48D-05 13.0 1.16D-04 1.30D-05 d= 0,ls=0.0,diis 2 -37.8464975472 -1.34D-05 5.70D-05 1.50D-06 13.2 4.89D-05 8.07D-07 d= 0,ls=0.0,diis 3 -37.8464981075 -5.60D-07 3.00D-05 6.88D-07 13.4 1.51D-05 2.48D-07 d= 0,ls=0.0,diis 4 -37.8464984831 -3.76D-07 3.37D-05 9.88D-09 13.6 3.66D-06 2.05D-08 d= 0,ls=0.0,diis 5 -37.8464985990 -1.16D-07 6.67D-05 9.74D-09 13.8 7.15D-06 2.01D-08 d= 0,ls=0.0,diis 6 -37.8464988263 -2.27D-07 3.61D-03 9.50D-09 14.1 4.02D-04 1.96D-08 d= 0,ls=0.0,diis 7 -37.8465038544 -5.03D-06 1.01D-04 2.35D-06 14.3 1.21D-05 5.86D-06 d= 0,ls=0.0,diis 8 -37.8465036023 2.52D-07 2.72D-03 2.65D-06 14.5 3.07D-04 6.62D-06 d= 0,ls=0.0,diis 9 -37.8465018655 1.74D-06 2.18D-03 2.61D-08 14.7 2.44D-04 6.47D-08 d= 0,ls=0.0,diis 10 -37.8465036975 -1.83D-06 9.78D-04 2.18D-06 14.9 1.15D-04 5.43D-06 d= 0,ls=0.0,diis 11 -37.8465057047 -2.01D-06 9.96D-05 6.64D-07 15.1 2.76D-05 1.65D-06 d= 0,ls=0.0,diis 12 -37.8465063700 -6.65D-07 1.68D-05 3.00D-12 15.4 1.85D-06 8.53D-12 d= 0,ls=0.0,diis 13 -37.8465063701 -1.00D-10 1.28D-06 2.05D-11 15.6 2.79D-07 5.09D-11 Total DFT energy = -37.846506370149 One electron energy = -50.456256161941 Coulomb energy = 17.824657106489 Exchange-Corr. energy = -5.215920073730 Nuclear repulsion energy = 0.000000000000 COSMO energy = 0.001012759033 Numeric. integr. density = 5.999999981973 Total iterative time = 3.2s COSMO solvation results ----------------------- gas phase energy = -37.845508084364 sol phase energy = -37.846506370149 (electrostatic) solvation energy = 0.000998285784 ( 0.63 kcal/mol) DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-1.004613D+01 MO Center= -6.2D-18, 1.1D-15, 4.5D-14, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.565431 1 C s 2 0.451439 1 C s 10 0.045652 1 C s 6 0.036966 1 C s Vector 2 Occ=1.000000D+00 E=-5.218111D-01 MO Center= -3.0D-15, 3.8D-13, 1.2D-11, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.648174 1 C s 10 0.373970 1 C s 2 -0.204239 1 C s 1 -0.134139 1 C s 24 0.035550 1 C dxx 27 0.035550 1 C dyy 14 0.027797 1 C s 29 0.027004 1 C dzz Vector 3 Occ=1.000000D+00 E=-2.198263D-01 MO Center= -7.4D-14, 5.4D-14, 2.7D-12, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.446664 1 C px 11 0.400793 1 C px 3 0.302330 1 C px 8 0.086952 1 C py 12 0.078022 1 C py 15 0.066169 1 C px 4 0.058855 1 C py Vector 4 Occ=1.000000D+00 E=-2.198249D-01 MO Center= 8.2D-14, -3.5D-13, 2.7D-12, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.446663 1 C py 12 0.400794 1 C py 4 0.302330 1 C py 7 -0.086952 1 C px 11 -0.078023 1 C px 16 0.066170 1 C py 3 -0.058855 1 C px Vector 5 Occ=0.000000D+00 E=-1.943472D-01 MO Center= -6.5D-15, 7.3D-14, -1.2D-11, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.445263 1 C pz 13 0.423810 1 C pz 5 0.294546 1 C pz 17 0.079185 1 C pz Vector 6 Occ=0.000000D+00 E= 1.759310D-02 MO Center= -5.6D-15, 1.1D-12, 1.5D-11, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.726075 1 C s 14 -1.643651 1 C s 24 -0.244041 1 C dxx 27 -0.244041 1 C dyy 29 -0.240640 1 C dzz 6 -0.125704 1 C s 2 -0.075105 1 C s 1 -0.042191 1 C s Vector 7 Occ=0.000000D+00 E= 5.756137D-02 MO Center= -2.0D-13, -3.8D-14, -5.0D-14, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.144283 1 C px 11 -0.353158 1 C px 16 0.215429 1 C py 7 -0.153865 1 C px 3 -0.128471 1 C px 12 -0.066487 1 C py 8 -0.028967 1 C py Vector 8 Occ=0.000000D+00 E= 5.756198D-02 MO Center= 2.1D-13, -1.1D-12, -5.0D-14, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.144284 1 C py 12 -0.353159 1 C py 15 -0.215429 1 C px 8 -0.153864 1 C py 4 -0.128471 1 C py 11 0.066488 1 C px 7 0.028967 1 C px Vector 9 Occ=0.000000D+00 E= 6.850886D-02 MO Center= -5.9D-15, -2.7D-15, -1.6D-11, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.173887 1 C pz 13 -0.390454 1 C pz 9 -0.155204 1 C pz 5 -0.130494 1 C pz Vector 10 Occ=0.000000D+00 E= 3.451085D-01 MO Center= -2.3D-14, 8.3D-13, 2.3D-11, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.657863 1 C s 6 -3.204928 1 C s 14 -1.754567 1 C s 29 -1.658072 1 C dzz 24 -1.645792 1 C dxx 27 -1.645793 1 C dyy 2 0.090294 1 C s 1 0.077132 1 C s 18 -0.051299 1 C dxx 21 -0.051299 1 C dyy Vector 11 Occ=0.000000D+00 E= 4.783253D-01 MO Center= -1.0D-13, 1.8D-14, 1.2D-12, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.595076 1 C px 7 -0.840539 1 C px 15 -0.755213 1 C px 12 0.306961 1 C py 3 -0.258896 1 C px 8 -0.161756 1 C py 16 -0.145335 1 C py 4 -0.049823 1 C py Vector 12 Occ=0.000000D+00 E= 4.783264D-01 MO Center= 1.4D-13, -6.7D-13, 1.2D-12, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.595076 1 C py 8 -0.840540 1 C py 16 -0.755213 1 C py 11 -0.306961 1 C px 4 -0.258896 1 C py 7 0.161756 1 C px 15 0.145335 1 C px 3 0.049823 1 C px Vector 13 Occ=0.000000D+00 E= 4.984775D-01 MO Center= -1.2D-14, 4.2D-14, -1.9D-11, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.616601 1 C pz 9 -0.874733 1 C pz 17 -0.754343 1 C pz 5 -0.263429 1 C pz Vector 14 Occ=0.000000D+00 E= 6.030460D-01 MO Center= 1.3D-15, -8.2D-14, 1.4D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.859647 1 C dxx 27 -0.859663 1 C dyy Vector 15 Occ=0.000000D+00 E= 6.031255D-01 MO Center= 2.3D-15, -8.5D-14, 1.0D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.719297 1 C dxy 19 0.027473 1 C dxy Vector 16 Occ=0.000000D+00 E= 6.074077D-01 MO Center= -1.3D-14, -2.6D-15, -3.0D-12, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.688354 1 C dxz 28 0.329263 1 C dyz 20 0.025162 1 C dxz Vector 17 Occ=0.000000D+00 E= 6.074094D-01 MO Center= 1.7D-14, -9.4D-14, -3.0D-12, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.688354 1 C dyz 26 -0.329263 1 C dxz 22 0.025161 1 C dyz Vector 18 Occ=0.000000D+00 E= 6.188087D-01 MO Center= -1.5D-15, -1.9D-14, -3.6D-12, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 0.985493 1 C dzz 24 -0.505913 1 C dxx 27 -0.505886 1 C dyy 10 0.045324 1 C s Vector 19 Occ=0.000000D+00 E= 1.268696D+00 MO Center= -3.4D-16, 6.1D-14, 2.2D-12, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.136673 1 C s 24 -2.792699 1 C dxx 27 -2.792698 1 C dyy 29 -2.784990 1 C dzz 6 -1.772293 1 C s 14 -1.007212 1 C s 2 -0.322764 1 C s 1 -0.130668 1 C s 23 -0.083830 1 C dzz 18 -0.067821 1 C dxx Vector 20 Occ=0.000000D+00 E= 2.516509D+00 MO Center= -5.3D-15, -6.2D-15, -2.0D-13, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.575558 1 C px 3 -1.285877 1 C px 11 -0.872214 1 C px 8 0.307677 1 C py 15 0.288417 1 C px 4 -0.251108 1 C py 12 -0.170327 1 C py 16 0.056322 1 C py Vector 21 Occ=0.000000D+00 E= 2.516510D+00 MO Center= 8.0D-15, -4.6D-14, -2.0D-13, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.575558 1 C py 4 -1.285877 1 C py 12 -0.872213 1 C py 7 -0.307677 1 C px 16 0.288417 1 C py 3 0.251108 1 C px 11 0.170327 1 C px 15 -0.056322 1 C px Vector 22 Occ=0.000000D+00 E= 2.544746D+00 MO Center= -8.2D-16, -5.5D-15, -1.6D-12, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.598060 1 C pz 5 -1.313324 1 C pz 13 -0.882414 1 C pz 17 0.291290 1 C pz Vector 23 Occ=0.000000D+00 E= 3.059810D+00 MO Center= -2.6D-18, -1.6D-14, 2.6D-18, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.974077 1 C dxx 21 -0.974086 1 C dyy 24 -0.458274 1 C dxx 27 0.458279 1 C dyy Vector 24 Occ=0.000000D+00 E= 3.059832D+00 MO Center= 4.2D-16, -1.6D-14, 1.9D-18, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.948163 1 C dxy 25 -0.916578 1 C dxy Vector 25 Occ=0.000000D+00 E= 3.078168D+00 MO Center= -3.7D-15, -7.6D-16, -6.1D-13, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.911828 1 C dxz 26 -0.897880 1 C dxz 22 0.374636 1 C dyz 28 -0.175946 1 C dyz Vector 26 Occ=0.000000D+00 E= 3.078173D+00 MO Center= 2.9D-15, -1.6D-14, -6.1D-13, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.911829 1 C dyz 28 -0.897880 1 C dyz 20 -0.374636 1 C dxz 26 0.175946 1 C dxz Vector 27 Occ=0.000000D+00 E= 3.107397D+00 MO Center= -8.8D-17, -4.8D-15, -6.7D-13, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.126685 1 C dzz 18 -0.560425 1 C dxx 21 -0.560411 1 C dyy 29 -0.543896 1 C dzz 24 0.245111 1 C dxx 27 0.245104 1 C dyy 10 0.045950 1 C s Vector 28 Occ=0.000000D+00 E= 8.397639D+00 MO Center= -5.7D-18, -1.8D-17, -9.6D-16, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 7.145512 1 C s 10 4.132469 1 C s 18 -3.152615 1 C dxx 21 -3.152615 1 C dyy 23 -3.151571 1 C dzz 24 -2.036228 1 C dxx 27 -2.036228 1 C dyy 29 -2.036758 1 C dzz 2 -1.799888 1 C s 14 -0.393882 1 C s Vector 29 Occ=0.000000D+00 E= 3.251148D+01 MO Center= -2.9D-18, -1.2D-16, -4.5D-15, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.585516 1 C s 10 4.826364 1 C s 2 -4.239118 1 C s 18 -2.498287 1 C dxx 21 -2.498287 1 C dyy 23 -2.497973 1 C dzz 1 2.476981 1 C s 24 -2.194972 1 C dxx 27 -2.194972 1 C dyy 29 -2.195081 1 C dzz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-1.002065D+01 MO Center= -2.5D-18, 1.0D-15, 4.6D-14, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566515 1 C s 2 0.452085 1 C s 10 0.039813 1 C s 6 0.033099 1 C s Vector 2 Occ=1.000000D+00 E=-4.369391D-01 MO Center= 1.3D-15, 2.3D-13, 1.5D-11, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.592674 1 C s 10 0.446672 1 C s 2 -0.196932 1 C s 1 -0.130005 1 C s 14 0.045649 1 C s 29 0.039576 1 C dzz Vector 3 Occ=0.000000D+00 E=-1.657517D-01 MO Center= -7.2D-15, 4.2D-14, -1.6D-11, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.433934 1 C pz 9 0.423618 1 C pz 5 0.290473 1 C pz 17 0.108103 1 C pz Vector 4 Occ=0.000000D+00 E=-1.223447D-01 MO Center= 6.0D-14, -2.5D-13, 2.6D-12, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.433126 1 C py 8 0.378113 1 C py 4 0.269399 1 C py 16 0.175590 1 C py 11 -0.085624 1 C px 7 -0.074749 1 C px 3 -0.053257 1 C px 15 -0.034712 1 C px Vector 5 Occ=0.000000D+00 E=-1.223424D-01 MO Center= -5.4D-14, 3.9D-14, 2.6D-12, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.433126 1 C px 7 0.378110 1 C px 3 0.269398 1 C px 15 0.175594 1 C px 12 0.085624 1 C py 8 0.074748 1 C py 4 0.053257 1 C py 16 0.034713 1 C py Vector 6 Occ=0.000000D+00 E= 2.779268D-02 MO Center= 6.5D-15, 5.0D-13, 1.6D-11, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.964337 1 C s 14 -1.699448 1 C s 24 -0.284755 1 C dxx 27 -0.284755 1 C dyy 29 -0.280237 1 C dzz 6 -0.210026 1 C s 2 -0.075766 1 C s 1 -0.042613 1 C s Vector 7 Occ=0.000000D+00 E= 7.155543D-02 MO Center= -7.0D-15, -2.5D-15, -1.6D-11, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.179862 1 C pz 13 -0.424761 1 C pz 9 -0.158134 1 C pz 5 -0.138200 1 C pz Vector 8 Occ=0.000000D+00 E= 7.500617D-02 MO Center= 9.4D-14, -4.4D-13, 6.7D-14, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.160572 1 C py 12 -0.485217 1 C py 15 -0.245191 1 C px 8 -0.164177 1 C py 4 -0.150068 1 C py 11 0.102511 1 C px 7 0.034685 1 C px 3 0.031704 1 C px Vector 9 Occ=0.000000D+00 E= 7.500642D-02 MO Center= -9.3D-14, -1.8D-14, 6.7D-14, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.160572 1 C px 11 -0.485222 1 C px 16 0.245191 1 C py 7 -0.164178 1 C px 3 -0.150069 1 C px 12 -0.102511 1 C py 8 -0.034685 1 C py 4 -0.031705 1 C py Vector 10 Occ=0.000000D+00 E= 3.702565D-01 MO Center= 3.7D-15, 4.3D-13, 2.4D-11, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.768161 1 C s 6 -3.261101 1 C s 14 -1.716577 1 C s 24 -1.706017 1 C dxx 27 -1.706017 1 C dyy 29 -1.704550 1 C dzz 2 0.091006 1 C s 1 0.079174 1 C s 23 -0.055625 1 C dzz 18 -0.044297 1 C dxx Vector 11 Occ=0.000000D+00 E= 5.128367D-01 MO Center= -7.4D-15, 1.8D-14, -2.0D-11, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.607002 1 C pz 9 -0.883936 1 C pz 17 -0.741863 1 C pz 5 -0.267543 1 C pz Vector 12 Occ=0.000000D+00 E= 5.378223D-01 MO Center= 6.8D-14, -3.3D-13, 8.1D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.558424 1 C py 8 -0.888456 1 C py 16 -0.705127 1 C py 11 -0.310479 1 C px 4 -0.266703 1 C py 7 0.177004 1 C px 15 0.140480 1 C px 3 0.053134 1 C px Vector 13 Occ=0.000000D+00 E= 5.378237D-01 MO Center= -6.6D-14, 6.4D-15, 8.1D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.558423 1 C px 7 -0.888457 1 C px 15 -0.705125 1 C px 12 0.310478 1 C py 3 -0.266703 1 C px 8 -0.177004 1 C py 16 -0.140479 1 C py 4 -0.053134 1 C py Vector 14 Occ=0.000000D+00 E= 6.452658D-01 MO Center= -6.7D-16, -2.0D-14, -3.5D-12, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 1.029030 1 C dzz 24 -0.465401 1 C dxx 27 -0.465438 1 C dyy 10 -0.105308 1 C s Vector 15 Occ=0.000000D+00 E= 6.536706D-01 MO Center= 8.8D-15, -5.0D-14, -2.7D-12, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.694201 1 C dyz 26 -0.335829 1 C dxz Vector 16 Occ=0.000000D+00 E= 6.536720D-01 MO Center= -1.2D-14, -2.5D-15, -2.7D-12, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.694201 1 C dxz 28 0.335829 1 C dyz Vector 17 Occ=0.000000D+00 E= 6.770072D-01 MO Center= 3.0D-15, -5.2D-14, 5.7D-18, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.865343 1 C dxx 27 -0.865327 1 C dyy Vector 18 Occ=0.000000D+00 E= 6.770876D-01 MO Center= 2.7D-15, -5.7D-14, 6.4D-18, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.730658 1 C dxy Vector 19 Occ=0.000000D+00 E= 1.322400D+00 MO Center= 2.8D-16, 4.2D-14, 2.1D-12, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.975768 1 C s 24 -2.757783 1 C dxx 27 -2.757783 1 C dyy 29 -2.748243 1 C dzz 6 -1.681028 1 C s 14 -0.979224 1 C s 2 -0.328960 1 C s 1 -0.133865 1 C s 18 -0.083836 1 C dxx 21 -0.083835 1 C dyy Vector 20 Occ=0.000000D+00 E= 2.563977D+00 MO Center= -8.2D-16, -4.1D-15, -1.6D-12, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.598594 1 C pz 5 -1.312611 1 C pz 13 -0.879174 1 C pz 17 0.289902 1 C pz Vector 21 Occ=0.000000D+00 E= 2.606819D+00 MO Center= 5.1D-15, -3.1D-14, -2.0D-13, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.564834 1 C py 4 -1.288624 1 C py 12 -0.854281 1 C py 7 -0.308542 1 C px 16 0.281195 1 C py 3 0.254081 1 C px 11 0.168441 1 C px 15 -0.055444 1 C px Vector 22 Occ=0.000000D+00 E= 2.606821D+00 MO Center= -4.9D-15, -5.0D-15, -2.0D-13, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.564834 1 C px 3 -1.288624 1 C px 11 -0.854280 1 C px 8 0.308542 1 C py 15 0.281195 1 C px 4 -0.254081 1 C py 12 -0.168441 1 C py 16 0.055444 1 C py Vector 23 Occ=0.000000D+00 E= 3.153172D+00 MO Center= -2.5D-16, -3.9D-15, -6.2D-13, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.133394 1 C dzz 18 -0.553616 1 C dxx 21 -0.553658 1 C dyy 29 -0.491988 1 C dzz 24 0.290760 1 C dxx 27 0.290780 1 C dyy 10 -0.071376 1 C s Vector 24 Occ=0.000000D+00 E= 3.168170D+00 MO Center= 1.5D-15, -8.8D-15, -5.3D-13, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.911693 1 C dyz 28 -0.884711 1 C dyz 20 -0.376052 1 C dxz 26 0.174033 1 C dxz Vector 25 Occ=0.000000D+00 E= 3.168173D+00 MO Center= -1.7D-15, -3.5D-16, -5.3D-13, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.911693 1 C dxz 26 -0.884711 1 C dxz 22 0.376052 1 C dyz 28 -0.174033 1 C dyz Vector 26 Occ=0.000000D+00 E= 3.211707D+00 MO Center= 1.9D-16, -1.0D-14, 1.2D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.974189 1 C dxx 21 -0.974166 1 C dyy 24 -0.447467 1 C dxx 27 0.447452 1 C dyy Vector 27 Occ=0.000000D+00 E= 3.211728D+00 MO Center= 3.9D-16, -1.0D-14, 1.2D-18, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.948356 1 C dxy 25 -0.894942 1 C dxy Vector 28 Occ=0.000000D+00 E= 8.466658D+00 MO Center= 7.4D-18, 3.8D-17, 1.2D-15, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 7.141159 1 C s 10 4.122607 1 C s 18 -3.152135 1 C dxx 21 -3.152135 1 C dyy 23 -3.147814 1 C dzz 24 -2.031579 1 C dxx 27 -2.031580 1 C dyy 29 -2.033403 1 C dzz 2 -1.796160 1 C s 14 -0.392896 1 C s Vector 29 Occ=0.000000D+00 E= 3.254615D+01 MO Center= 5.1D-18, -8.9D-17, -4.2D-15, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.590402 1 C s 10 4.828650 1 C s 2 -4.240448 1 C s 18 -2.500062 1 C dxx 21 -2.500062 1 C dyy 23 -2.500086 1 C dzz 1 2.476666 1 C s 24 -2.196207 1 C dxx 27 -2.196207 1 C dyy 29 -2.196306 1 C dzz alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 5 4 3 6 9 8 7 10 overlap 1.000 0.998 0.990 0.990 0.999 0.999 0.990 0.990 0.999 0.999 alpha 11 12 13 14 15 16 17 18 19 20 beta 13 12 11 17 18 16 15 14 19 22 overlap 0.997 0.997 1.000 1.000 1.000 1.000 1.000 0.999 0.999 1.000 alpha 21 22 23 24 25 26 27 28 29 beta 21 20 26 27 25 24 23 28 29 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 2.0031 (Exact = 2.0000) Task times cpu: 3.5s wall: 3.6s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-blyp-134213.movecs Output is written to : homo-alpha.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 4 is plotted max element 0.43902026773193542 Task times cpu: 1.8s wall: 1.8s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-blyp-134213.movecs Output is written to : lumo-alpha.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 5 is plotted max element 0.43325611257161512 Task times cpu: 1.8s wall: 1.8s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-blyp-134213.movecs Output is written to : homo-beta.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : BETA The orbital 2 is plotted max element 1.6922555314115220 Task times cpu: 1.8s wall: 1.8s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-blyp-134213.movecs Output is written to : lumo-beta.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : BETA The orbital 3 is plotted max element 0.42447309628374441 Task times cpu: 1.8s wall: 1.8s NWChem Input Module ------------------- Summary of allocated global arrays ----------------------------------- No active global arrays GA Statistics for process 0 ------------------------------ create destroy get put acc scatter gather read&inc calls: 1529 1529 5590 3077 820 0 0 673 number of processes/call 5.16e+12 2.65e+15 2.18e+15 0.00e+00 0.00e+00 bytes total: 1.63e+07 7.11e+06 5.42e+06 0.00e+00 0.00e+00 5.38e+03 bytes remote: 8.45e+05 4.26e+05 8.21e+05 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 423864 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 29265400 maximum total K-bytes 81 29266 maximum total M-bytes 1 30 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, W. A. de Jong, T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. Total times cpu: 22.6s wall: 23.1s # MYMACHINENAME: Eric Bylaska - arrow13.emsl.pnl.gov :MYMACHINENAME