nwout file for Id=59913 bylaska@archive.emsl.pnl.gov:chemdb2/54/96/nwchemarrows.out-739502-2021-2-6-19:37:27 argument 1 = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw ============================== echo of input deck ============================== permanent_dir /home/bylaska/Projects/Work/RUNARROWS scratch_dir /home/bylaska/Projects/Work/RUNARROWS ######################### START NWCHEM INPUT DECK - NWJOB 116750 ######################## # # NWChemJobId: 601f31871ab3b06dfb7a9405 # # NWChem Input Generation (tnt_submit5) - The current time is Sat Feb 6 16:17:06 2021 # - adding tag osmiles:N:osmiles to input deck. # # - pubchem_synonyms = ['ammonia', '7664-41-7', 'azane', 'Ammonia gas', 'Spirit of hartshorn', 'Nitro-sil', 'Ammonia, anhydrous', 'Ammoniakgas', 'Ammonia anhydrous', 'Anhydrous ammonia', 'Ammoniak', 'AM-Fol', 'Liquid Ammonia', 'Ammoniak Kconzentrierter', # # - queue_number = 116750 # - mformula = H3N1 # - name = N # - smiles = N # - csmiles = N # - InChI = InChI=1S/H3N/h1H3 # - InChIKey = QGZKDVFQNNGYKY-UHFFFAOYSA-N # - pubchem_cid = 222 # - pubchem_smiles = N # - pubchem_iupac = azane # - pubchem_synonym0 = ammonia # - theory = dft # - pspw4 = False # - paw = False # - xc = b3lyp # - basis = default # - basisHZ = default # - theory_property = dft # - property_pspw4 = False # - property_paw = False # - xc_property = b3lyp # - basis_property = default # - basisHZ_property = default # - type = ovcb # - solvation_type = COSMO-SMD # - charge = 0 # - 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 # # # # # # H H # # # # # __ __ # \__ __/ # \__ __/ # \__ __/ # \_ _/ # # # # # N # # # # # # # # # | # | # | # | # | # | # | # | # | # | # # # # # # # # H # # # # # title "swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1" #machinejob:Shirky #vtag= osmiles:N:osmiles echo start dft-b3lyp-116750 memory 1900 mb charge 0 geometry units angstroms print xyz noautosym N -0.037757 -0.061780 -0.087099 H 0.974910 -0.036818 -0.051902 H -0.354966 0.899458 -0.139576 H -0.354969 -0.429020 0.802773 end basis "ao basis" cartesian print H library "6-311++G(2d,2p)" N library "6-311++G(2d,2p)" end dft direct noio grid nodisk mult 1 xc b3lyp iterations 5001 end driver; default; maxiter 50; clear; end task dft optimize ignore task dft freq numerical cosmo do_cosmo_smd .true. solvent h2o end task dft energy ignore ### Generating HOMO and LUMO Gaussian cube files ### dplot TITLE HOMO_Orbital vectors dft-b3lyp-116750.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 5 gaussian output homo-restricted.cube end task dplot dplot TITLE LUMO_Orbital vectors dft-b3lyp-116750.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 6 gaussian output lumo-restricted.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 116750 ######################## ================================================================================ Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2015 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = we19993 program = /home/bylaska/bin/nwchem date = Sat Feb 6 19:29:04 2021 compiled = Fri_Jan_12_16:40:02_2018 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = Development nwchem revision = 29635 ga revision = input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw prefix = dft-b3lyp-116750. data base = /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-116750.db status = startup nproc = 2 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/RUNARROWS 0 scratch = /home/bylaska/Projects/Work/RUNARROWS NWChem Input Module ------------------- swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1 ----------------------------------------------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) ------ auto-z ------ Looking for out-of-plane bends no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 N 7.0000 -0.03782460 -0.06189600 -0.08725920 2 H 1.0000 0.97484240 -0.03693400 -0.05206220 3 H 1.0000 -0.35503360 0.89934200 -0.13973620 4 H 1.0000 -0.35503660 -0.42913600 0.80261280 Atomic Mass ----------- N 14.003070 H 1.007825 Effective nuclear repulsion energy (a.u.) 11.9384510692 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.0000000000 0.0000000000 0.0000000000 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.01359 2 Stretch 1 3 1.01358 3 Stretch 1 4 1.01359 4 Bend 2 1 3 106.92479 5 Bend 2 1 4 106.92454 6 Bend 3 1 4 106.92479 7 Torsion 2 1 3 4 -114.24654 8 Torsion 2 1 4 3 114.24671 9 Torsion 3 1 2 4 114.24671 10 Torsion 2 4 1 3 -114.24671 11 Torsion 3 2 1 4 -114.24671 12 Torsion 2 3 1 4 114.24654 XYZ format geometry ------------------- 4 geometry N -0.03782460 -0.06189600 -0.08725920 H 0.97484240 -0.03693400 -0.05206220 H -0.35503360 0.89934200 -0.13973620 H -0.35503660 -0.42913600 0.80261280 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 H | 1 N | 1.91540 | 1.01359 3 H | 1 N | 1.91540 | 1.01358 4 H | 1 N | 1.91540 | 1.01359 ------------------------------------------------------------------------------ number of included internuclear distances: 3 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 H | 1 N | 3 H | 106.92 2 H | 1 N | 4 H | 106.92 3 H | 1 N | 4 H | 106.92 ------------------------------------------------------------------------------ number of included internuclear angles: 3 ============================================================================== Basis "ao basis" -> "" (cartesian) ----- H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 3.38650000E+01 0.025494 1 S 5.09479000E+00 0.190373 1 S 1.15879000E+00 0.852161 2 S 3.25840000E-01 1.000000 3 S 1.02741000E-01 1.000000 4 S 3.60000000E-02 1.000000 5 P 1.50000000E+00 1.000000 6 P 3.75000000E-01 1.000000 N (Nitrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 6.29348000E+03 0.001970 1 S 9.49044000E+02 0.014961 1 S 2.18776000E+02 0.073501 1 S 6.36916000E+01 0.248937 1 S 1.88282000E+01 0.602460 1 S 2.72023000E+00 0.256202 2 S 3.06331000E+01 0.111906 2 S 7.02614000E+00 0.921666 2 S 2.11205000E+00 -0.002569 3 P 3.06331000E+01 0.038312 3 P 7.02614000E+00 0.237403 3 P 2.11205000E+00 0.817592 4 S 6.84009000E-01 1.000000 5 P 6.84009000E-01 1.000000 6 S 2.00878000E-01 1.000000 7 P 2.00878000E-01 1.000000 8 S 6.39000000E-02 1.000000 9 P 6.39000000E-02 1.000000 10 D 1.82600000E+00 1.000000 11 D 4.56500000E-01 1.000000 Summary of "ao basis" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d Deleted DRIVER restart files NWChem Geometry Optimization ---------------------------- swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1 no constraints, skipping 0.0000000000000000 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 = autoz ------------------- Energy Minimization ------------------- Names of Z-matrix variables 1 2 3 4 5 6 7 8 9 10 11 12 Variables with the same non-blank name are constrained to be equal Using diagonal initial Hessian Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- 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 N 7.0000 -0.03782460 -0.06189600 -0.08725920 2 H 1.0000 0.97484240 -0.03693400 -0.05206220 3 H 1.0000 -0.35503360 0.89934200 -0.13973620 4 H 1.0000 -0.35503660 -0.42913600 0.80261280 Atomic Mass ----------- N 14.003070 H 1.007825 Effective nuclear repulsion energy (a.u.) 11.9384510692 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.0000000000 0.0000000000 0.0000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 4 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 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: 59 number of shells: 29 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- N 0.65 49 9.0 434 H 0.35 45 11.0 434 Grid pruning is: on Number of quadrature shells: 184 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: -55.80742251 Non-variational initial energy ------------------------------ Total energy = -56.213187 1-e energy = -98.148532 2-e energy = 29.996895 HOMO = -0.384024 LUMO = 0.017319 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 62256926 Stack Space remaining (MW): 62.26 62258732 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -56.5597615801 -6.85D+01 9.76D-03 3.42D-01 0.8 d= 0,ls=0.0,diis 2 -56.5610239456 -1.26D-03 5.66D-03 2.44D-01 1.3 d= 0,ls=0.0,diis 3 -56.5826522589 -2.16D-02 1.13D-03 4.28D-02 1.9 d= 0,ls=0.0,diis 4 -56.5868375954 -4.19D-03 3.01D-04 2.53D-04 2.4 d= 0,ls=0.0,diis 5 -56.5868638276 -2.62D-05 1.08D-05 1.88D-06 2.9 d= 0,ls=0.0,diis 6 -56.5868640384 -2.11D-07 1.68D-06 1.96D-08 3.5 Total DFT energy = -56.586864038450 One electron energy = -99.646867684554 Coulomb energy = 39.149687968471 Exchange-Corr. energy = -8.028135391596 Nuclear repulsion energy = 11.938451069229 Numeric. integr. density = 9.999999082265 Total iterative time = 3.2s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429902D+01 MO Center= -3.8D-02, -6.2D-02, -8.7D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.559103 1 N s 2 0.457790 1 N s 10 0.030550 1 N s 6 0.025458 1 N s Vector 2 Occ=2.000000D+00 E=-8.577952D-01 MO Center= 2.8D-02, 4.5D-02, 6.4D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.492893 1 N s 10 0.243487 1 N s 2 -0.170881 1 N s 1 -0.112440 1 N s 30 0.093482 2 H s 40 0.093482 3 H s 50 0.093481 4 H s 31 0.086200 2 H s 41 0.086200 3 H s 51 0.086199 4 H s Vector 3 Occ=2.000000D+00 E=-4.675821D-01 MO Center= -1.6D-02, 1.8D-01, -5.1D-02, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.239466 1 N py 41 0.237543 3 H s 7 -0.189183 1 N px 40 0.173506 3 H s 4 0.169112 1 N py 31 -0.152043 2 H s 12 0.142178 1 N py 3 -0.133602 1 N px 11 -0.112323 1 N px 30 -0.111055 2 H s Vector 4 Occ=2.000000D+00 E=-4.675810D-01 MO Center= 5.3D-02, -1.2D-01, 1.4D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.232070 1 N px 51 -0.224928 4 H s 31 0.186510 2 H s 9 -0.183017 1 N pz 3 0.163890 1 N px 50 -0.164291 4 H s 11 0.137787 1 N px 30 0.136230 2 H s 5 -0.129248 1 N pz 8 0.116193 1 N py Vector 5 Occ=2.000000D+00 E=-2.743771D-01 MO Center= -8.2D-02, -1.3D-01, -1.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.282981 1 N pz 13 0.256879 1 N pz 10 -0.238601 1 N s 8 0.200731 1 N py 6 -0.199041 1 N s 5 0.197984 1 N pz 12 0.182215 1 N py 4 0.140439 1 N py 7 0.122665 1 N px 17 0.114242 1 N pz Vector 6 Occ=0.000000D+00 E=-1.593963D-02 MO Center= 1.8D-01, 3.0D-01, 4.2D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.531972 1 N s 33 -0.601628 2 H s 43 -0.601693 3 H s 53 -0.601692 4 H s 32 -0.328583 2 H s 42 -0.328584 3 H s 52 -0.328586 4 H s 6 0.211631 1 N s 10 0.182106 1 N s 17 0.110303 1 N pz Vector 7 Occ=0.000000D+00 E= 3.348210D-02 MO Center= 7.7D-01, -1.8D-01, 4.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 2.763475 2 H s 53 -2.060645 4 H s 43 -0.702851 3 H s 15 -0.555584 1 N px 17 0.256946 1 N pz 32 0.142045 2 H s 52 -0.105951 4 H s 7 -0.093925 1 N px 31 -0.082142 2 H s 3 -0.070071 1 N px Vector 8 Occ=0.000000D+00 E= 3.348320D-02 MO Center= -4.4D-01, 7.1D-01, 3.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.785174 3 H s 53 -2.001248 4 H s 33 -0.783913 2 H s 16 -0.512867 1 N py 17 0.295477 1 N pz 15 0.157596 1 N px 42 0.143188 3 H s 52 -0.102876 4 H s 8 -0.086707 1 N py 41 -0.082783 3 H s Vector 9 Occ=0.000000D+00 E= 1.034149D-01 MO Center= -2.5D-02, -4.2D-02, -5.9D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.071518 1 N s 17 1.478215 1 N pz 32 -1.279027 2 H s 42 -1.279041 3 H s 52 -1.279025 4 H s 16 1.048570 1 N py 15 0.640753 1 N px 33 -0.470020 2 H s 43 -0.470037 3 H s 53 -0.470027 4 H s Vector 10 Occ=0.000000D+00 E= 1.371388D-01 MO Center= -3.0D-01, 9.5D-02, -4.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.437580 4 H s 32 -2.417208 2 H s 15 2.288229 1 N px 17 -1.484233 1 N pz 53 1.324778 4 H s 33 -1.313595 2 H s 16 0.694055 1 N py 11 0.110115 1 N px 50 0.074474 4 H s 30 -0.073855 2 H s Vector 11 Occ=0.000000D+00 E= 1.371394D-01 MO Center= 4.5D-02, -5.2D-01, -1.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 2.802939 3 H s 16 -2.254385 1 N py 43 1.523394 3 H s 32 -1.419077 2 H s 52 -1.383848 4 H s 15 1.343347 1 N px 17 1.016803 1 N pz 33 -0.771113 2 H s 53 -0.751938 4 H s 12 -0.108498 1 N py Vector 12 Occ=0.000000D+00 E= 1.399465D-01 MO Center= 1.6D-01, 2.6D-01, 3.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.612146 1 N s 10 -3.027415 1 N s 33 -1.068221 2 H s 43 -1.067951 3 H s 53 -1.068121 4 H s 29 0.362715 1 N dzz 24 0.360874 1 N dxx 27 0.361596 1 N dyy 6 0.335493 1 N s 17 0.168110 1 N pz Vector 13 Occ=0.000000D+00 E= 1.904904D-01 MO Center= 5.5D-01, -1.9D-01, 3.9D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 3.177301 2 H s 53 -2.595093 4 H s 15 -1.372079 1 N px 32 -1.253819 2 H s 11 1.111451 1 N px 52 1.023900 4 H s 17 0.703678 1 N pz 43 -0.582180 3 H s 13 -0.569960 1 N pz 31 -0.479258 2 H s Vector 14 Occ=0.000000D+00 E= 1.904919D-01 MO Center= -3.0D-01, 6.0D-01, 1.9D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.332722 3 H s 53 -2.170557 4 H s 42 -1.314964 3 H s 16 -1.289703 1 N py 33 -1.162147 2 H s 12 1.044666 1 N py 52 0.856519 4 H s 17 0.697269 1 N pz 13 -0.564827 1 N pz 15 0.501849 1 N px Vector 15 Occ=0.000000D+00 E= 2.132627D-01 MO Center= 1.2D-02, 1.9D-02, 2.7D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.455106 1 N s 32 -4.274470 2 H s 42 -4.274512 3 H s 52 -4.274473 4 H s 10 2.531086 1 N s 17 1.437672 1 N pz 16 1.019783 1 N py 13 0.772575 1 N pz 33 -0.695937 2 H s 43 -0.695756 3 H s Vector 16 Occ=0.000000D+00 E= 4.736469D-01 MO Center= 5.2D-02, 3.6D-02, 1.3D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.181365 4 H s 32 -2.572710 2 H s 15 1.235070 1 N px 51 -1.206290 4 H s 17 -1.000785 1 N pz 31 0.975511 2 H s 16 0.656114 1 N py 42 -0.608623 3 H s 47 -0.248753 3 H px 41 0.230779 3 H s Vector 17 Occ=0.000000D+00 E= 4.736480D-01 MO Center= 3.8D-02, 1.1D-01, 8.0D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 3.322112 3 H s 32 -2.188147 2 H s 16 -1.283361 1 N py 41 -1.259664 3 H s 52 -1.133963 4 H s 15 1.050455 1 N px 31 0.829691 2 H s 17 0.454995 1 N pz 51 0.429970 4 H s 57 -0.255152 4 H px Vector 18 Occ=0.000000D+00 E= 5.597582D-01 MO Center= -1.0D-01, 1.3D-01, 3.3D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 -0.924271 3 H s 42 0.917456 3 H s 12 0.847707 1 N py 51 0.645402 4 H s 52 -0.640647 4 H s 57 0.572075 4 H px 39 0.482272 2 H pz 13 -0.479477 1 N pz 16 -0.443278 1 N py 38 -0.402785 2 H py Vector 19 Occ=0.000000D+00 E= 5.597589D-01 MO Center= 1.4D-01, -6.2D-02, 6.5D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.913413 1 N px 31 -0.906244 2 H s 32 0.899544 2 H s 51 0.694622 4 H s 52 -0.689516 4 H s 58 0.556782 4 H py 15 -0.477629 1 N px 38 -0.453916 2 H py 47 -0.443030 3 H px 13 -0.435880 1 N pz Vector 20 Occ=0.000000D+00 E= 5.878114D-01 MO Center= 1.4D-01, 2.4D-01, 3.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.872662 1 N s 14 4.531368 1 N s 32 -3.386826 2 H s 42 -3.386824 3 H s 52 -3.386796 4 H s 6 -1.924814 1 N s 29 -0.930239 1 N dzz 27 -0.879788 1 N dyy 17 0.867104 1 N pz 24 -0.847772 1 N dxx Vector 21 Occ=0.000000D+00 E= 6.494881D-01 MO Center= 2.2D-01, 3.6D-01, 5.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.847742 1 N s 14 -4.661438 1 N s 31 -1.696259 2 H s 41 -1.696277 3 H s 51 -1.696251 4 H s 13 1.345961 1 N pz 32 0.999077 2 H s 42 0.999063 3 H s 52 0.999083 4 H s 17 -0.981775 1 N pz Vector 22 Occ=0.000000D+00 E= 7.009964D-01 MO Center= -2.8D-02, -5.8D-02, -1.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.298578 1 N px 12 -1.960847 1 N py 33 1.925799 2 H s 31 -1.852702 2 H s 43 -1.714577 3 H s 41 1.649455 3 H s 15 -1.407314 1 N px 32 -1.053164 2 H s 37 1.019365 2 H px 42 0.937610 3 H s Vector 23 Occ=0.000000D+00 E= 7.009968D-01 MO Center= -5.5D-02, -7.9D-02, -8.3D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.549537 1 N py 13 -2.452906 1 N pz 53 -2.101775 4 H s 51 2.021964 4 H s 11 1.486653 1 N px 43 1.233822 3 H s 41 -1.186976 3 H s 52 1.149334 4 H s 16 -1.087738 1 N py 17 1.046535 1 N pz Vector 24 Occ=0.000000D+00 E= 7.268472D-01 MO Center= -2.7D-01, -4.4D-01, -6.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.341302 1 N s 10 -4.769107 1 N s 6 2.959989 1 N s 32 -1.698683 2 H s 42 -1.698714 3 H s 52 -1.698709 4 H s 24 1.684180 1 N dxx 27 1.635608 1 N dyy 29 1.559034 1 N dzz 13 1.304196 1 N pz Vector 25 Occ=0.000000D+00 E= 9.045951D-01 MO Center= 8.8D-02, 1.4D-01, 2.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.672555 2 H py 47 -0.673267 3 H px 57 0.673263 4 H px 39 -0.477073 2 H pz 58 -0.474001 4 H py 49 0.432689 3 H pz 48 -0.198555 3 H py 59 0.044383 4 H pz 35 -0.031835 2 H py 44 0.031869 3 H px Vector 26 Occ=0.000000D+00 E= 9.208994D-01 MO Center= 2.3D-02, 3.8D-02, 5.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.235048 1 N s 13 2.185899 1 N pz 6 -1.632965 1 N s 12 1.550556 1 N py 31 -1.510720 2 H s 41 -1.510722 3 H s 51 -1.510714 4 H s 11 0.947533 1 N px 29 -0.842855 1 N dzz 27 -0.758557 1 N dyy Vector 27 Occ=0.000000D+00 E= 1.004696D+00 MO Center= -3.2D-02, 6.3D-02, 1.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.013658 1 N py 13 -1.535469 1 N pz 51 1.351088 4 H s 41 -1.198671 3 H s 49 0.985384 3 H pz 58 -0.809314 4 H py 38 -0.725691 2 H py 59 -0.659837 4 H pz 39 0.644582 2 H pz 48 0.262760 3 H py Vector 28 Occ=0.000000D+00 E= 1.004697D+00 MO Center= 1.1D-01, 6.0D-02, 5.8D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 2.386037 1 N px 31 -1.472105 2 H s 57 -0.886053 4 H px 47 -0.875743 3 H px 41 0.868051 3 H s 39 0.776294 2 H pz 12 -0.701810 1 N py 38 0.673135 2 H py 51 0.604041 4 H s 13 -0.536457 1 N pz Vector 29 Occ=0.000000D+00 E= 1.282259D+00 MO Center= 6.8D-02, -2.3D-01, 3.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.859039 4 H s 32 -1.369189 2 H s 59 -1.130928 4 H pz 37 0.989396 2 H px 58 0.558811 4 H py 7 0.493035 1 N px 42 -0.489815 3 H s 57 0.463651 4 H px 15 0.447332 1 N px 9 -0.441846 1 N pz Vector 30 Occ=0.000000D+00 E= 1.282261D+00 MO Center= 6.1D-02, 4.4D-01, -8.8D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.863812 3 H s 32 -1.356121 2 H s 48 -1.255250 3 H py 37 0.979954 2 H px 8 -0.526420 1 N py 52 -0.507716 4 H s 27 0.502292 1 N dyy 7 0.488322 1 N px 16 -0.477625 1 N py 25 -0.462693 1 N dxy Vector 31 Occ=0.000000D+00 E= 1.380505D+00 MO Center= 4.6D-02, 7.6D-02, 1.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.348543 1 N s 14 2.903123 1 N s 13 2.438003 1 N pz 31 -2.274458 2 H s 41 -2.274460 3 H s 51 -2.274458 4 H s 32 -1.822922 2 H s 42 -1.822941 3 H s 52 -1.822905 4 H s 12 1.729367 1 N py Vector 32 Occ=0.000000D+00 E= 1.534845D+00 MO Center= -1.5D-02, -5.2D-02, 1.9D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.290927 1 N dxz 28 -1.496412 1 N dyz 57 -0.870738 4 H px 39 -0.710084 2 H pz 11 0.660456 1 N px 12 -0.616153 1 N py 49 0.567054 3 H pz 58 0.554356 4 H py 25 -0.408911 1 N dxy 38 0.328527 2 H py Vector 33 Occ=0.000000D+00 E= 1.534845D+00 MO Center= 2.5D-03, 3.2D-02, -4.8D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.402165 1 N dxy 47 -0.854831 3 H px 38 -0.847148 2 H py 28 -0.777104 1 N dyz 27 0.689646 1 N dyy 13 -0.565635 1 N pz 11 0.556054 1 N px 59 0.514054 4 H pz 29 -0.488090 1 N dzz 12 0.457654 1 N py Vector 34 Occ=0.000000D+00 E= 1.599947D+00 MO Center= 7.1D-02, 1.2D-01, 1.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.777982 1 N s 31 -3.532307 2 H s 41 -3.532303 3 H s 51 -3.532302 4 H s 37 1.947389 2 H px 48 1.911083 3 H py 28 -1.846409 1 N dyz 59 1.841311 4 H pz 13 1.561041 1 N pz 6 1.292807 1 N s Vector 35 Occ=0.000000D+00 E= 1.791296D+00 MO Center= -5.1D-02, -2.1D-01, -1.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 5.446370 3 H s 12 -3.767945 1 N py 31 -2.964317 2 H s 51 -2.481963 4 H s 11 2.446008 1 N px 48 -2.311689 3 H py 27 -2.033542 1 N dyy 13 1.612459 1 N pz 25 1.543480 1 N dxy 37 1.330991 2 H px Vector 36 Occ=0.000000D+00 E= 1.791297D+00 MO Center= -1.2D-01, -6.7D-02, -2.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 -4.855866 4 H s 31 4.577444 2 H s 11 -3.777059 1 N px 13 2.590215 1 N pz 37 -2.055295 2 H px 59 1.898593 4 H pz 24 -1.759696 1 N dxx 29 1.701078 1 N dzz 26 -1.418653 1 N dxz 12 -1.343461 1 N py Vector 37 Occ=0.000000D+00 E= 2.102340D+00 MO Center= -1.2D-01, -1.9D-01, -2.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.142239 1 N s 24 -3.564701 1 N dxx 27 -3.439655 1 N dyy 29 -3.242595 1 N dzz 6 -2.872612 1 N s 31 2.855736 2 H s 41 2.855744 3 H s 51 2.855742 4 H s 13 -1.346795 1 N pz 37 -1.175142 2 H px Vector 38 Occ=0.000000D+00 E= 2.615363D+00 MO Center= -2.3D-01, -2.7D-02, 3.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 2.544597 4 H s 41 -1.729344 3 H s 50 -1.355715 4 H s 52 -1.326691 4 H s 40 0.921362 3 H s 42 0.901636 3 H s 31 -0.815253 2 H s 59 -0.595286 4 H pz 12 0.527835 1 N py 13 -0.469200 1 N pz Vector 39 Occ=0.000000D+00 E= 2.615363D+00 MO Center= 3.5D-01, 2.2D-01, -7.4D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 2.467567 2 H s 41 -1.939798 3 H s 30 -1.314674 2 H s 32 -1.286531 2 H s 40 1.033492 3 H s 42 1.011364 3 H s 11 -0.661834 1 N px 37 -0.650022 2 H px 7 -0.534757 1 N px 51 -0.527741 4 H s Vector 40 Occ=0.000000D+00 E= 2.778226D+00 MO Center= 1.3D-01, 2.1D-01, 2.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.294724 1 N s 31 -3.980092 2 H s 41 -3.980105 3 H s 51 -3.980105 4 H s 14 -3.797949 1 N s 13 1.874202 1 N pz 12 1.329440 1 N py 32 1.131889 2 H s 42 1.131894 3 H s 52 1.131893 4 H s Vector 41 Occ=0.000000D+00 E= 3.683991D+00 MO Center= 5.4D-02, -1.5D-01, 2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.886809 4 H s 52 -0.792327 4 H s 56 -0.733706 4 H pz 31 -0.672895 2 H s 34 0.604333 2 H px 32 0.601199 2 H s 29 -0.550814 1 N dzz 24 0.525999 1 N dxx 28 0.515575 1 N dyz 11 0.474438 1 N px Vector 42 Occ=0.000000D+00 E= 3.683996D+00 MO Center= 2.6D-02, 2.8D-01, -5.5D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.900503 3 H s 42 -0.804551 3 H s 45 -0.771021 3 H py 27 -0.651242 1 N dyy 31 -0.635517 2 H s 25 0.569356 1 N dxy 34 0.570760 2 H px 32 0.567795 2 H s 12 -0.502100 1 N py 24 0.496785 1 N dxx Vector 43 Occ=0.000000D+00 E= 3.722533D+00 MO Center= 8.8D-02, 1.4D-01, 2.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.596674 2 H py 44 -0.597295 3 H px 54 0.597306 4 H px 38 -0.465553 2 H py 47 0.466037 3 H px 57 -0.466046 4 H px 36 -0.423244 2 H pz 55 -0.420520 4 H py 46 0.383864 3 H pz 39 0.330236 2 H pz Vector 44 Occ=0.000000D+00 E= 3.788910D+00 MO Center= 7.0D-02, 1.1D-01, 1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.659299 1 N s 31 -2.171762 2 H s 41 -2.171777 3 H s 51 -2.171749 4 H s 13 1.235431 1 N pz 12 0.876353 1 N py 6 0.728201 1 N s 37 0.708605 2 H px 28 -0.646802 1 N dyz 58 -0.622195 4 H py Vector 45 Occ=0.000000D+00 E= 3.809959D+00 MO Center= 2.1D-01, -3.0D-02, 2.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.708055 4 H py 35 -0.606519 2 H py 25 0.537759 1 N dxy 36 -0.540050 2 H pz 11 0.484119 1 N px 46 0.356299 3 H pz 28 -0.350192 1 N dyz 39 0.335679 2 H pz 26 0.333605 1 N dxz 44 -0.329689 3 H px Vector 46 Occ=0.000000D+00 E= 3.809960D+00 MO Center= -7.0D-02, 2.6D-01, 1.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.694654 3 H pz 54 -0.596461 4 H px 26 0.544171 1 N dxz 36 -0.521751 2 H pz 44 0.510616 3 H px 12 -0.458736 1 N py 49 -0.374842 3 H pz 25 -0.360629 1 N dxy 41 0.324986 3 H s 28 -0.290984 1 N dyz Vector 47 Occ=0.000000D+00 E= 3.857607D+00 MO Center= 2.7D-02, 2.5D-01, 1.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.108874 4 H s 11 1.099391 1 N px 31 -0.999002 2 H s 13 -0.792221 1 N pz 36 -0.664248 2 H pz 44 0.657812 3 H px 59 -0.654287 4 H pz 39 0.597528 2 H pz 54 0.532716 4 H px 47 -0.525058 3 H px Vector 48 Occ=0.000000D+00 E= 3.857609D+00 MO Center= 1.2D-01, -2.6D-03, 2.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 -1.217000 3 H s 12 1.109502 1 N py 11 -0.774333 1 N px 35 0.751581 2 H py 31 0.703614 2 H s 38 -0.627519 2 H py 55 0.610502 4 H py 48 0.604965 3 H py 51 0.513324 4 H s 54 -0.508073 4 H px Vector 49 Occ=0.000000D+00 E= 4.034879D+00 MO Center= 3.0D-02, 4.8D-02, 6.8D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.597512 1 N s 31 -1.674929 2 H s 41 -1.674932 3 H s 51 -1.674935 4 H s 37 1.153147 2 H px 48 1.030985 3 H py 9 1.007568 1 N pz 14 1.009417 1 N s 59 0.881127 4 H pz 13 0.823986 1 N pz Vector 50 Occ=0.000000D+00 E= 4.502466D+00 MO Center= 2.2D-02, 3.6D-02, 5.1D-02, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 -1.480753 2 H s 41 -1.480780 3 H s 51 -1.480734 4 H s 14 -1.431214 1 N s 6 1.391139 1 N s 9 1.276822 1 N pz 24 1.047042 1 N dxx 8 0.905723 1 N py 27 0.904196 1 N dyy 32 0.754928 2 H s Vector 51 Occ=0.000000D+00 E= 4.907007D+00 MO Center= -5.4D-02, -1.7D-03, -7.2D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 2.603069 2 H s 51 -2.416040 4 H s 7 -2.037339 1 N px 11 -1.431579 1 N px 24 -1.356953 1 N dxx 9 1.205619 1 N pz 37 -1.136801 2 H px 28 -1.019665 1 N dyz 29 1.017359 1 N dzz 3 1.001046 1 N px Vector 52 Occ=0.000000D+00 E= 4.907009D+00 MO Center= 4.3D-03, -8.0D-02, -4.2D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.897791 3 H s 8 -1.968565 1 N py 51 -1.610831 4 H s 12 -1.383261 1 N py 25 1.355955 1 N dxy 27 -1.328028 1 N dyy 31 -1.286939 2 H s 48 -1.217172 3 H py 7 1.007247 1 N px 4 0.967252 1 N py Vector 53 Occ=0.000000D+00 E= 5.091393D+00 MO Center= -4.3D-02, -7.9D-02, -1.0D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.433234 2 H s 19 1.388998 1 N dxy 51 -1.367262 4 H s 11 -1.206884 1 N px 25 -1.103413 1 N dxy 26 -0.948022 1 N dxz 20 0.791064 1 N dxz 29 0.771017 1 N dzz 7 -0.756072 1 N px 13 0.736269 1 N pz Vector 54 Occ=0.000000D+00 E= 5.091394D+00 MO Center= -4.9D-02, -7.0D-02, -1.1D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.616904 3 H s 20 -1.364721 1 N dxz 12 -1.173521 1 N py 26 0.991502 1 N dxz 27 -0.865127 1 N dyy 51 -0.865557 4 H s 22 0.850264 1 N dyz 28 -0.845832 1 N dyz 31 -0.751334 2 H s 8 -0.735176 1 N py Vector 55 Occ=0.000000D+00 E= 5.216844D+00 MO Center= -9.6D-03, -1.6D-02, -2.2D-02, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.448642 1 N s 22 1.363842 1 N dyz 28 -0.905969 1 N dyz 20 0.833416 1 N dxz 19 0.591195 1 N dxy 31 -0.565461 2 H s 41 -0.565465 3 H s 51 -0.565459 4 H s 26 -0.553616 1 N dxz 59 0.485921 4 H pz Vector 56 Occ=0.000000D+00 E= 5.905483D+00 MO Center= -3.7D-03, -1.2D-01, 1.3D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.783334 1 N dzz 56 0.743064 4 H pz 18 -0.646209 1 N dxx 7 -0.642274 1 N px 22 -0.645306 1 N dyz 20 -0.625506 1 N dxz 9 0.617030 1 N pz 34 -0.576546 2 H px 52 0.498457 4 H s 8 -0.477379 1 N py Vector 57 Occ=0.000000D+00 E= 5.905492D+00 MO Center= 2.6D-02, 1.6D-01, -7.8D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.875233 1 N dyy 45 0.784055 3 H py 18 -0.707985 1 N dxx 7 -0.703682 1 N px 8 0.699596 1 N py 19 -0.699149 1 N dxy 34 -0.631662 2 H px 42 0.486423 3 H s 11 0.394123 1 N px 12 -0.391829 1 N py Vector 58 Occ=0.000000D+00 E= 1.270150D+01 MO Center= -4.2D-02, -6.8D-02, -9.6D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 7.213532 1 N s 10 4.341693 1 N s 23 -3.225532 1 N dzz 18 -3.205537 1 N dxx 21 -3.213299 1 N dyy 24 -2.362712 1 N dxx 27 -2.350665 1 N dyy 29 -2.331680 1 N dzz 2 -1.861006 1 N s 14 -0.707732 1 N s Vector 59 Occ=0.000000D+00 E= 5.011290D+01 MO Center= -4.4D-02, -7.2D-02, -1.0D-01, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.499829 1 N s 10 4.760395 1 N s 2 -4.391486 1 N s 1 2.626241 1 N s 23 -2.530123 1 N dzz 18 -2.509814 1 N dxx 21 -2.517698 1 N dyy 24 -2.426180 1 N dxx 27 -2.413906 1 N dyy 29 -2.394565 1 N dzz center of mass -------------- x = -0.02916923 y = -0.04773239 z = -0.06729174 moments of inertia (a.u.) ------------------ 6.433534043770 0.637024596758 0.898044038449 0.637024596758 7.086685711705 1.469583393225 0.898044038449 1.469583393225 8.115981783272 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 1 1 0 0 0.208481 0.104240 0.104240 -0.000000 1 0 1 0 0.341159 0.170580 0.170580 0.000000 1 0 0 1 0.480953 0.240476 0.240476 0.000000 2 2 0 0 -5.006916 -4.668295 -4.668295 4.329674 2 1 1 0 -0.434451 0.115873 0.115873 -0.666197 2 1 0 1 -0.612465 0.163353 0.163353 -0.939170 2 0 2 0 -5.452362 -4.549487 -4.549487 3.646613 2 0 1 1 -1.002251 0.267315 0.267315 -1.536882 2 0 0 2 -6.154350 -4.362264 -4.362264 2.570178 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 4 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 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: 59 number of shells: 29 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- N 0.65 49 9.0 434 H 0.35 45 11.0 434 Grid pruning is: on Number of quadrature shells: 184 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=b3lyp formula=H3N1 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 N -0.071478 -0.116966 -0.164896 -0.000313 -0.000508 -0.000722 2 H 1.842185 -0.069795 -0.098383 0.000083 0.000174 0.000246 3 H -0.670916 1.699510 -0.264063 0.000115 0.000152 0.000247 4 H -0.670922 -0.810949 1.516718 0.000115 0.000182 0.000229 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.82 | ---------------------------------------- | WALL | 0.00 | 0.83 | ---------------------------------------- no constraints, skipping 0.0000000000000000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- @ 0 -56.58686404 0.0D+00 0.00010 0.00007 0.00000 0.00000 5.3 ok ok ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.01359 0.00010 2 Stretch 1 3 1.01358 0.00010 3 Stretch 1 4 1.01359 0.00010 4 Bend 2 1 3 106.92479 -0.00003 5 Bend 2 1 4 106.92454 -0.00003 6 Bend 3 1 4 106.92479 -0.00003 7 Torsion 2 1 3 4 -114.24654 0.00006 8 Torsion 2 1 4 3 114.24671 -0.00006 9 Torsion 3 1 2 4 114.24671 -0.00006 10 Torsion 2 4 1 3 -114.24671 0.00006 11 Torsion 3 2 1 4 -114.24671 0.00006 12 Torsion 2 3 1 4 114.24654 -0.00006 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 4 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 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: 59 number of shells: 29 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- N 0.65 49 9.0 434 H 0.35 45 11.0 434 Grid pruning is: on Number of quadrature shells: 184 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=b3lyp formula=H3N1 charge=0 mult=1 Time after variat. SCF: 5.4 Time prior to 1st pass: 5.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.26 62256926 Stack Space remaining (MW): 62.26 62258732 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -56.5868645670 -6.85D+01 9.85D-06 5.50D-07 5.9 d= 0,ls=0.0,diis 2 -56.5868646259 -5.89D-08 3.64D-06 9.19D-08 6.5 Total DFT energy = -56.586864625934 One electron energy = -99.650659508530 Coulomb energy = 39.152224908157 Exchange-Corr. energy = -8.028429545397 Nuclear repulsion energy = 11.939999519835 Numeric. integr. density = 9.999998507627 Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429886D+01 MO Center= -3.8D-02, -6.2D-02, -8.7D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.559103 1 N s 2 0.457789 1 N s 10 0.030557 1 N s 6 0.025457 1 N s Vector 2 Occ=2.000000D+00 E=-8.577732D-01 MO Center= 2.8D-02, 4.6D-02, 6.4D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.492873 1 N s 10 0.243547 1 N s 2 -0.170885 1 N s 1 -0.112444 1 N s 30 0.093495 2 H s 40 0.093495 3 H s 50 0.093496 4 H s 31 0.086181 2 H s 41 0.086181 3 H s 51 0.086182 4 H s Vector 3 Occ=2.000000D+00 E=-4.676284D-01 MO Center= 1.9D-01, -2.8D-02, 1.1D-02, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.298411 1 N px 31 0.239862 2 H s 3 0.210754 1 N px 11 0.177134 1 N px 30 0.175213 2 H s 51 -0.136776 4 H s 41 -0.103086 3 H s 9 -0.100904 1 N pz 32 0.099907 2 H s 50 -0.099911 4 H s Vector 4 Occ=2.000000D+00 E=-4.676275D-01 MO Center= -1.5D-01, 8.9D-02, 7.5D-02, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.263110 1 N py 41 0.217452 3 H s 51 -0.198001 4 H s 4 0.185822 1 N py 9 -0.176146 1 N pz 40 0.158843 3 H s 12 0.156180 1 N py 50 -0.144635 4 H s 5 -0.124404 1 N pz 13 -0.104559 1 N pz Vector 5 Occ=2.000000D+00 E=-2.742770D-01 MO Center= -8.2D-02, -1.3D-01, -1.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.283016 1 N pz 13 0.256949 1 N pz 10 -0.238380 1 N s 8 0.200755 1 N py 5 0.198002 1 N pz 6 -0.198886 1 N s 12 0.182265 1 N py 4 0.140451 1 N py 7 0.122681 1 N px 17 0.114275 1 N pz Vector 6 Occ=0.000000D+00 E=-1.591687D-02 MO Center= 1.8D-01, 3.0D-01, 4.2D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.532025 1 N s 33 -0.601805 2 H s 43 -0.601762 3 H s 53 -0.601753 4 H s 32 -0.328461 2 H s 42 -0.328458 3 H s 52 -0.328458 4 H s 6 0.211627 1 N s 10 0.181947 1 N s 17 0.110117 1 N pz Vector 7 Occ=0.000000D+00 E= 3.349156D-02 MO Center= 8.2D-01, -9.2D-02, 3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 2.822106 2 H s 53 -1.875513 4 H s 43 -0.946578 3 H s 15 -0.567343 1 N px 17 0.229762 1 N pz 32 0.144940 2 H s 7 -0.095856 1 N px 52 -0.096311 4 H s 31 -0.083996 2 H s 3 -0.071527 1 N px Vector 8 Occ=0.000000D+00 E= 3.349432D-02 MO Center= -5.0D-01, 6.3D-01, 4.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.712088 3 H s 53 -2.175796 4 H s 33 -0.536296 2 H s 16 -0.512808 1 N py 17 0.317027 1 N pz 42 0.139283 3 H s 52 -0.111740 4 H s 15 0.107804 1 N px 8 -0.086657 1 N py 41 -0.080703 3 H s Vector 9 Occ=0.000000D+00 E= 1.034386D-01 MO Center= -2.5D-02, -4.1D-02, -5.8D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.067345 1 N s 17 1.477034 1 N pz 32 -1.277767 2 H s 42 -1.277757 3 H s 52 -1.277763 4 H s 16 1.047722 1 N py 15 0.640267 1 N px 33 -0.469519 2 H s 43 -0.469509 3 H s 53 -0.469514 4 H s Vector 10 Occ=0.000000D+00 E= 1.371605D-01 MO Center= -4.3D-01, 2.4D-02, -3.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 -2.679771 2 H s 15 2.538056 1 N px 52 2.053617 4 H s 33 -1.458973 2 H s 17 -1.210912 1 N pz 53 1.117988 4 H s 42 0.626111 3 H s 43 0.340825 3 H s 16 0.156118 1 N py 11 0.121797 1 N px Vector 11 Occ=0.000000D+00 E= 1.371609D-01 MO Center= 1.7D-01, -4.5D-01, -2.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 2.732855 3 H s 16 -2.355326 1 N py 52 -1.908676 4 H s 43 1.487687 3 H s 17 1.332384 1 N pz 53 -1.039115 4 H s 32 -0.824175 2 H s 15 0.780576 1 N px 33 -0.448731 2 H s 12 -0.113065 1 N py Vector 12 Occ=0.000000D+00 E= 1.399821D-01 MO Center= 1.6D-01, 2.6D-01, 3.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.612495 1 N s 10 -3.028177 1 N s 33 -1.068170 2 H s 43 -1.068304 3 H s 53 -1.068200 4 H s 29 0.362746 1 N dzz 24 0.360893 1 N dxx 27 0.361609 1 N dyy 6 0.335564 1 N s 17 0.167927 1 N pz Vector 13 Occ=0.000000D+00 E= 1.905255D-01 MO Center= 6.4D-01, -6.2D-02, 2.5D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 3.332580 2 H s 53 -2.166467 4 H s 15 -1.437874 1 N px 32 -1.317522 2 H s 11 1.166494 1 N px 43 -1.166153 3 H s 52 0.856556 4 H s 17 0.567547 1 N pz 31 -0.502935 2 H s 13 -0.460448 1 N pz Vector 14 Occ=0.000000D+00 E= 1.905291D-01 MO Center= -3.9D-01, 4.7D-01, 3.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.174965 3 H s 53 -2.597424 4 H s 16 -1.294960 1 N py 42 -1.255136 3 H s 12 1.050484 1 N py 52 1.026788 4 H s 17 0.810561 1 N pz 13 -0.657524 1 N pz 33 -0.577554 2 H s 41 -0.479130 3 H s Vector 15 Occ=0.000000D+00 E= 2.131842D-01 MO Center= 1.1D-02, 1.8D-02, 2.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.447545 1 N s 32 -4.271684 2 H s 42 -4.271698 3 H s 52 -4.271728 4 H s 10 2.530247 1 N s 17 1.434588 1 N pz 16 1.017612 1 N py 13 0.771444 1 N pz 33 -0.695340 2 H s 43 -0.695423 3 H s Vector 16 Occ=0.000000D+00 E= 4.737290D-01 MO Center= 4.3D-03, 9.1D-02, 1.1D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 3.115981 3 H s 52 -2.686558 4 H s 16 -1.434398 1 N py 41 -1.181579 3 H s 51 1.018749 4 H s 17 0.928066 1 N pz 32 -0.429405 2 H s 12 0.246897 1 N py 38 0.226416 2 H py 57 -0.224541 4 H px Vector 17 Occ=0.000000D+00 E= 4.737296D-01 MO Center= 8.5D-02, 5.6D-02, 9.8D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 3.350120 2 H s 52 -2.046899 4 H s 15 -1.609282 1 N px 42 -1.303137 3 H s 31 -1.270359 2 H s 51 0.776192 4 H s 17 0.590648 1 N pz 41 0.494155 3 H s 11 0.276992 1 N px 58 -0.212884 4 H py Vector 18 Occ=0.000000D+00 E= 5.598721D-01 MO Center= 1.6D-01, 4.3D-02, -1.8D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.945866 1 N px 31 -0.938492 2 H s 32 0.931576 2 H s 41 0.589603 3 H s 42 -0.585191 3 H s 49 0.552355 3 H pz 15 -0.494997 1 N px 39 -0.494035 2 H pz 58 0.494384 4 H py 57 -0.378722 4 H px Vector 19 Occ=0.000000D+00 E= 5.598735D-01 MO Center= -1.2D-01, 2.7D-02, 1.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.882243 4 H s 52 -0.875673 4 H s 12 0.789621 1 N py 41 -0.743262 3 H s 42 0.737767 3 H s 13 -0.620843 1 N pz 38 -0.558883 2 H py 47 -0.543317 3 H px 57 0.453009 4 H px 16 -0.413219 1 N py Vector 20 Occ=0.000000D+00 E= 5.878081D-01 MO Center= 1.4D-01, 2.4D-01, 3.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.864014 1 N s 14 4.531795 1 N s 32 -3.385892 2 H s 42 -3.385933 3 H s 52 -3.385959 4 H s 6 -1.922636 1 N s 29 -0.929310 1 N dzz 27 -0.878786 1 N dyy 17 0.866099 1 N pz 24 -0.846726 1 N dxx Vector 21 Occ=0.000000D+00 E= 6.495926D-01 MO Center= 2.2D-01, 3.6D-01, 5.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.860302 1 N s 14 -4.661598 1 N s 31 -1.697613 2 H s 41 -1.697620 3 H s 51 -1.697631 4 H s 13 1.346593 1 N pz 32 0.997093 2 H s 42 0.997103 3 H s 52 0.997091 4 H s 17 -0.980683 1 N pz Vector 22 Occ=0.000000D+00 E= 7.009643D-01 MO Center= -2.2D-02, -7.9D-02, -9.6D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.545730 1 N px 33 2.069993 2 H s 31 -1.991700 2 H s 15 -1.512367 1 N px 13 -1.465955 1 N pz 53 -1.400334 4 H s 51 1.347391 4 H s 32 -1.132656 2 H s 37 1.095732 2 H px 52 0.766281 4 H s Vector 23 Occ=0.000000D+00 E= 7.009663D-01 MO Center= -6.1D-02, -5.7D-02, -9.5D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.215272 1 N py 43 2.003624 3 H s 13 -1.967509 1 N pz 41 -1.927822 3 H s 53 -1.581749 4 H s 51 1.521916 4 H s 16 -1.371427 1 N py 42 -1.096333 3 H s 48 1.000386 3 H py 52 0.865537 4 H s Vector 24 Occ=0.000000D+00 E= 7.268400D-01 MO Center= -2.7D-01, -4.4D-01, -6.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.332303 1 N s 10 -4.771858 1 N s 6 2.961670 1 N s 32 -1.694661 2 H s 42 -1.694661 3 H s 52 -1.694652 4 H s 24 1.685083 1 N dxx 27 1.636414 1 N dyy 29 1.559721 1 N dzz 13 1.303418 1 N pz Vector 25 Occ=0.000000D+00 E= 9.045871D-01 MO Center= 8.8D-02, 1.4D-01, 2.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.672537 2 H py 47 -0.673239 3 H px 57 0.673239 4 H px 39 -0.477059 2 H pz 58 -0.473975 4 H py 49 0.432665 3 H pz 48 -0.198554 3 H py 59 0.044391 4 H pz 35 -0.031830 2 H py 44 0.031863 3 H px Vector 26 Occ=0.000000D+00 E= 9.211530D-01 MO Center= 2.3D-02, 3.8D-02, 5.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.223041 1 N s 13 2.183063 1 N pz 6 -1.631990 1 N s 12 1.548537 1 N py 31 -1.506582 2 H s 41 -1.506578 3 H s 51 -1.506585 4 H s 11 0.946304 1 N px 29 -0.842529 1 N dzz 27 -0.758261 1 N dyy Vector 27 Occ=0.000000D+00 E= 1.004803D+00 MO Center= 1.1D-01, 6.5D-02, 5.4D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 2.375104 1 N px 31 -1.465462 2 H s 41 0.920622 3 H s 57 -0.883875 4 H px 47 -0.869081 3 H px 12 -0.790027 1 N py 39 0.746885 2 H pz 38 0.704079 2 H py 51 0.544865 4 H s 48 -0.489670 3 H py Vector 28 Occ=0.000000D+00 E= 1.004804D+00 MO Center= -3.0D-02, 5.7D-02, 1.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.982801 1 N py 13 -1.558899 1 N pz 51 1.377600 4 H s 41 -1.160651 3 H s 49 0.980645 3 H pz 58 -0.797553 4 H py 38 -0.696134 2 H py 39 0.678299 2 H pz 59 -0.674236 4 H pz 11 0.351608 1 N px Vector 29 Occ=0.000000D+00 E= 1.282406D+00 MO Center= -8.2D-02, 4.5D-01, -2.9D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.922964 3 H s 48 -1.294263 3 H py 32 -1.076226 2 H s 52 -0.846737 4 H s 37 0.777493 2 H px 8 -0.577321 1 N py 25 -0.532320 1 N dxy 16 -0.524078 1 N py 59 0.514332 4 H pz 27 0.494217 1 N dyy Vector 30 Occ=0.000000D+00 E= 1.282407D+00 MO Center= 2.1D-01, -2.4D-01, 3.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -1.731580 4 H s 32 1.599091 2 H s 37 -1.155225 2 H px 59 1.053507 4 H pz 7 -0.575719 1 N px 15 -0.522626 1 N px 58 -0.521619 4 H py 24 0.478081 1 N dxx 28 0.448458 1 N dyz 57 -0.429249 4 H px Vector 31 Occ=0.000000D+00 E= 1.380053D+00 MO Center= 4.6D-02, 7.6D-02, 1.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.335897 1 N s 14 2.896810 1 N s 13 2.434363 1 N pz 31 -2.272390 2 H s 41 -2.272390 3 H s 51 -2.272389 4 H s 32 -1.819500 2 H s 42 -1.819489 3 H s 52 -1.819493 4 H s 12 1.726806 1 N py Vector 32 Occ=0.000000D+00 E= 1.535025D+00 MO Center= 2.9D-02, 1.5D-02, -4.7D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.417817 1 N dxy 38 -0.906437 2 H py 47 -0.769829 3 H px 26 -0.685038 1 N dxz 27 0.660039 1 N dyy 12 0.617806 1 N py 13 -0.585727 1 N pz 29 -0.536927 1 N dzz 59 0.534815 4 H pz 48 -0.456273 3 H py Vector 33 Occ=0.000000D+00 E= 1.535025D+00 MO Center= -4.1D-02, -3.5D-02, 1.9D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.186922 1 N dxz 28 -1.658275 1 N dyz 57 -0.838757 4 H px 11 0.794596 1 N px 49 0.654395 3 H pz 58 0.630362 4 H py 39 -0.621857 2 H pz 12 -0.456892 1 N py 47 -0.408067 3 H px 25 0.307798 1 N dxy Vector 34 Occ=0.000000D+00 E= 1.600333D+00 MO Center= 7.1D-02, 1.2D-01, 1.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.784880 1 N s 31 -3.536891 2 H s 41 -3.536903 3 H s 51 -3.536913 4 H s 37 1.949166 2 H px 48 1.912393 3 H py 28 -1.847862 1 N dyz 59 1.842119 4 H pz 13 1.561598 1 N pz 6 1.295994 1 N s Vector 35 Occ=0.000000D+00 E= 1.791174D+00 MO Center= -1.7D-01, -1.3D-01, -1.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 5.451580 2 H s 11 -4.498252 1 N px 41 -2.879133 3 H s 51 -2.572451 4 H s 37 -2.447510 2 H px 24 -2.094970 1 N dxx 48 1.265965 3 H py 13 1.207517 1 N pz 27 1.208294 1 N dyy 15 1.131948 1 N px Vector 36 Occ=0.000000D+00 E= 1.791176D+00 MO Center= -1.2D-03, -1.5D-01, -2.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 -4.809770 4 H s 41 4.632671 3 H s 12 -3.861601 1 N py 13 2.802546 1 N pz 48 -1.935083 3 H py 59 1.868647 4 H pz 29 1.703802 1 N dzz 27 -1.635749 1 N dyy 25 1.322561 1 N dxy 28 -1.191689 1 N dyz Vector 37 Occ=0.000000D+00 E= 2.102379D+00 MO Center= -1.2D-01, -1.9D-01, -2.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.141722 1 N s 24 -3.566555 1 N dxx 27 -3.441082 1 N dyy 29 -3.243358 1 N dzz 6 -2.875475 1 N s 31 2.858161 2 H s 41 2.858158 3 H s 51 2.858160 4 H s 13 -1.345948 1 N pz 37 -1.176042 2 H px Vector 38 Occ=0.000000D+00 E= 2.615493D+00 MO Center= 4.1D-01, 8.7D-02, -4.2D-03, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 2.587791 2 H s 41 -1.512264 3 H s 30 -1.378042 2 H s 32 -1.348468 2 H s 51 -1.075582 4 H s 40 0.805299 3 H s 42 0.788029 3 H s 11 -0.695763 1 N px 37 -0.681602 2 H px 50 0.572760 4 H s Vector 39 Occ=0.000000D+00 E= 2.615494D+00 MO Center= -2.9D-01, 1.1D-01, 2.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 2.367168 4 H s 41 -2.115036 3 H s 50 -1.260556 4 H s 52 -1.233509 4 H s 40 1.126294 3 H s 42 1.102123 3 H s 12 0.588038 1 N py 59 -0.552512 4 H pz 48 0.519212 3 H py 8 0.473903 1 N py Vector 40 Occ=0.000000D+00 E= 2.777704D+00 MO Center= 1.3D-01, 2.1D-01, 2.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.288478 1 N s 31 -3.978050 2 H s 41 -3.978028 3 H s 51 -3.978014 4 H s 14 -3.799918 1 N s 13 1.870822 1 N pz 12 1.327063 1 N py 32 1.132778 2 H s 42 1.132774 3 H s 52 1.132770 4 H s Vector 41 Occ=0.000000D+00 E= 3.684368D+00 MO Center= -1.2D-01, 2.6D-01, 2.1D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.923553 3 H s 42 -0.823852 3 H s 45 -0.810774 3 H py 25 0.662537 1 N dxy 27 -0.626611 1 N dyy 12 -0.568710 1 N py 51 -0.530258 4 H s 48 0.475843 3 H py 52 0.473012 4 H s 56 0.452499 4 H pz Vector 42 Occ=0.000000D+00 E= 3.684370D+00 MO Center= 2.0D-01, -1.3D-01, 1.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.839343 2 H s 51 -0.760294 4 H s 34 -0.752871 2 H px 32 -0.748746 2 H s 52 0.678206 4 H s 24 -0.655754 1 N dxx 56 0.623002 4 H pz 11 -0.591805 1 N px 28 -0.494968 1 N dyz 29 0.474942 1 N dzz Vector 43 Occ=0.000000D+00 E= 3.722513D+00 MO Center= 8.8D-02, 1.4D-01, 2.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.596670 2 H py 44 -0.597309 3 H px 54 0.597303 4 H px 38 -0.465544 2 H py 47 0.466043 3 H px 57 -0.466039 4 H px 36 -0.423248 2 H pz 55 -0.420519 4 H py 46 0.383873 3 H pz 39 0.330233 2 H pz Vector 44 Occ=0.000000D+00 E= 3.789285D+00 MO Center= 7.0D-02, 1.1D-01, 1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.663286 1 N s 31 -2.175018 2 H s 41 -2.174989 3 H s 51 -2.174999 4 H s 13 1.236165 1 N pz 12 0.876864 1 N py 6 0.730395 1 N s 37 0.709639 2 H px 28 -0.648099 1 N dyz 58 -0.623084 4 H py Vector 45 Occ=0.000000D+00 E= 3.809973D+00 MO Center= -1.2D-01, 1.2D-01, 2.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 -0.604665 3 H px 54 0.582405 4 H px 25 0.568387 1 N dxy 55 0.505480 4 H py 46 -0.452147 3 H pz 12 0.442034 1 N py 35 -0.442375 2 H py 58 -0.348849 4 H py 13 -0.336068 1 N pz 26 -0.327029 1 N dxz Vector 46 Occ=0.000000D+00 E= 3.809976D+00 MO Center= 2.6D-01, 1.1D-01, 8.4D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.721754 2 H pz 46 -0.637538 3 H pz 26 -0.548568 1 N dxz 55 -0.534558 4 H py 11 -0.523197 1 N px 35 0.453336 2 H py 28 0.444995 1 N dyz 39 -0.342859 2 H pz 31 0.330312 2 H s 25 -0.309797 1 N dxy Vector 47 Occ=0.000000D+00 E= 3.858013D+00 MO Center= 2.2D-01, 8.5D-02, 1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.172455 1 N py 41 -1.079476 3 H s 51 1.035813 4 H s 13 -0.810848 1 N pz 35 0.696724 2 H py 46 -0.635870 3 H pz 55 0.603277 4 H py 59 -0.578850 4 H pz 38 -0.547575 2 H py 49 0.547459 3 H pz Vector 48 Occ=0.000000D+00 E= 3.858015D+00 MO Center= -6.9D-02, 1.6D-01, 2.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.343914 1 N px 31 -1.221296 2 H s 44 0.731775 3 H px 54 0.723871 4 H px 51 0.648404 4 H s 41 0.572799 3 H s 47 -0.523587 3 H px 7 0.510607 1 N px 57 -0.510933 4 H px 36 -0.485765 2 H pz Vector 49 Occ=0.000000D+00 E= 4.034757D+00 MO Center= 3.0D-02, 4.8D-02, 6.8D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.588849 1 N s 31 -1.672368 2 H s 41 -1.672358 3 H s 51 -1.672353 4 H s 37 1.152043 2 H px 48 1.029851 3 H py 9 1.007017 1 N pz 14 1.007734 1 N s 59 0.879995 4 H pz 13 0.821256 1 N pz Vector 50 Occ=0.000000D+00 E= 4.501887D+00 MO Center= 2.2D-02, 3.6D-02, 5.1D-02, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 -1.482489 2 H s 41 -1.482465 3 H s 51 -1.482474 4 H s 14 -1.430226 1 N s 6 1.392327 1 N s 9 1.276836 1 N pz 24 1.047622 1 N dxx 8 0.905714 1 N py 27 0.904556 1 N dyy 32 0.754328 2 H s Vector 51 Occ=0.000000D+00 E= 4.907164D+00 MO Center= 2.2D-02, -4.3D-02, -7.6D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 2.632158 4 H s 41 -2.381932 3 H s 8 1.920029 1 N py 9 -1.446854 1 N pz 25 -1.360292 1 N dxy 12 1.349419 1 N py 29 -1.089538 1 N dzz 59 -1.039125 4 H pz 13 -1.016867 1 N pz 26 1.011387 1 N dxz Vector 52 Occ=0.000000D+00 E= 4.907168D+00 MO Center= -7.2D-02, -3.8D-02, -3.8D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 2.894849 2 H s 7 -2.265686 1 N px 41 -1.664129 3 H s 11 -1.592361 1 N px 24 -1.508364 1 N dxx 37 -1.264216 2 H px 51 -1.230774 4 H s 3 1.113022 1 N px 27 0.979458 1 N dyy 28 -0.712343 1 N dyz Vector 53 Occ=0.000000D+00 E= 5.091543D+00 MO Center= -5.1D-02, -7.4D-02, -1.0D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 -1.436142 4 H s 41 1.360855 3 H s 19 1.228991 1 N dxy 12 -1.164079 1 N py 29 0.898032 1 N dzz 27 -0.870524 1 N dyy 13 0.853230 1 N pz 20 -0.778372 1 N dxz 8 -0.728277 1 N py 25 -0.660284 1 N dxy Vector 54 Occ=0.000000D+00 E= 5.091545D+00 MO Center= -4.0D-02, -7.5D-02, -1.1D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.614866 2 H s 20 1.372227 1 N dxz 11 -1.360599 1 N px 26 -1.318333 1 N dxz 22 -1.020121 1 N dyz 19 0.890360 1 N dxy 25 -0.891892 1 N dxy 41 -0.872627 3 H s 7 -0.851226 1 N px 51 -0.742253 4 H s Vector 55 Occ=0.000000D+00 E= 5.217594D+00 MO Center= -9.5D-03, -1.6D-02, -2.2D-02, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.454759 1 N s 22 1.363822 1 N dyz 28 -0.906184 1 N dyz 20 0.833454 1 N dxz 19 0.591206 1 N dxy 31 -0.568948 2 H s 41 -0.568960 3 H s 51 -0.568956 4 H s 26 -0.553789 1 N dxz 59 0.486972 4 H pz Vector 56 Occ=0.000000D+00 E= 5.906124D+00 MO Center= 7.5D-02, 1.4D-01, -8.5D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.843504 1 N dyy 7 0.795472 1 N px 18 0.799338 1 N dxx 45 -0.739884 3 H py 34 0.713432 2 H px 19 0.622455 1 N dxy 8 -0.618255 1 N py 42 -0.456685 3 H s 11 -0.444018 1 N px 32 0.425507 2 H s Vector 57 Occ=0.000000D+00 E= 5.906127D+00 MO Center= -5.3D-02, -9.9D-02, 1.4D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.799469 1 N dzz 56 0.758661 4 H pz 9 0.639998 1 N pz 20 -0.641904 1 N dxz 22 -0.639506 1 N dyz 8 -0.580450 1 N py 19 0.545910 1 N dxy 7 -0.526569 1 N px 18 -0.529123 1 N dxx 52 0.509336 4 H s Vector 58 Occ=0.000000D+00 E= 1.270156D+01 MO Center= -4.2D-02, -6.8D-02, -9.6D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 7.213098 1 N s 10 4.342122 1 N s 23 -3.225546 1 N dzz 18 -3.205507 1 N dxx 21 -3.213287 1 N dyy 24 -2.363023 1 N dxx 27 -2.350935 1 N dyy 29 -2.331889 1 N dzz 2 -1.861009 1 N s 14 -0.707401 1 N s Vector 59 Occ=0.000000D+00 E= 5.011350D+01 MO Center= -4.4D-02, -7.1D-02, -1.0D-01, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.499458 1 N s 10 4.760919 1 N s 2 -4.391514 1 N s 1 2.626249 1 N s 23 -2.530151 1 N dzz 18 -2.509790 1 N dxx 21 -2.517694 1 N dyy 24 -2.426468 1 N dxx 27 -2.414159 1 N dyy 29 -2.394762 1 N dzz center of mass -------------- x = -0.02900048 y = -0.04746099 z = -0.06690477 moments of inertia (a.u.) ------------------ 6.431075691928 0.637654204554 0.898927879223 0.637654204554 7.084886940498 1.470994818551 0.898927879223 1.470994818551 8.115196248518 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 1 1 0 0 0.208274 0.103474 0.103474 0.001327 1 0 1 0 0.340824 0.169345 0.169345 0.002133 1 0 0 1 0.480478 0.238718 0.238718 0.003042 2 2 0 0 -5.006686 -4.668175 -4.668175 4.329664 2 1 1 0 -0.434648 0.116045 0.116045 -0.666738 2 1 0 1 -0.612743 0.163593 0.163593 -0.939928 2 0 2 0 -5.452347 -4.549189 -4.549189 3.646032 2 0 1 1 -1.002693 0.267698 0.267698 -1.538089 2 0 0 2 -6.154643 -4.361686 -4.361686 2.568729 Line search: step= 1.00 grad=-8.3D-07 hess= 2.4D-07 energy= -56.586865 mode=accept new step= 1.00 predicted energy= -56.586865 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- 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 N 7.0000 -0.03770760 -0.06170783 -0.08699090 2 H 1.0000 0.97483329 -0.03700349 -0.05216016 3 H 1.0000 -0.35508788 0.89930179 -0.13983426 4 H 1.0000 -0.35509020 -0.42921447 0.80254052 Atomic Mass ----------- N 14.003070 H 1.007825 Effective nuclear repulsion energy (a.u.) 11.9399995198 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0013265426 0.0021334954 0.0030421074 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 4 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 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: 59 number of shells: 29 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- N 0.65 49 9.0 434 H 0.35 45 11.0 434 Grid pruning is: on Number of quadrature shells: 184 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=b3lyp formula=H3N1 charge=0 mult=1 Time after variat. SCF: 6.6 Time prior to 1st pass: 6.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.26 62256926 Stack Space remaining (MW): 62.26 62258732 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -56.5868646253 -6.85D+01 4.55D-06 1.01D-07 7.1 d= 0,ls=0.0,diis 2 -56.5868646120 1.32D-08 2.92D-06 2.33D-07 7.7 Total DFT energy = -56.586864612032 One electron energy = -99.651030889740 Coulomb energy = 39.152643261357 Exchange-Corr. energy = -8.028476503484 Nuclear repulsion energy = 11.939999519835 Numeric. integr. density = 9.999998507620 Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429896D+01 MO Center= -3.8D-02, -6.2D-02, -8.7D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.559103 1 N s 2 0.457789 1 N s 10 0.030556 1 N s 6 0.025457 1 N s Vector 2 Occ=2.000000D+00 E=-8.578097D-01 MO Center= 2.8D-02, 4.6D-02, 6.4D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.492891 1 N s 10 0.243549 1 N s 2 -0.170888 1 N s 1 -0.112446 1 N s 30 0.093494 2 H s 40 0.093494 3 H s 50 0.093494 4 H s 31 0.086178 2 H s 41 0.086178 3 H s 51 0.086178 4 H s Vector 3 Occ=2.000000D+00 E=-4.676592D-01 MO Center= 1.9D-01, -3.4D-02, 1.5D-02, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.297874 1 N px 31 0.239411 2 H s 3 0.210375 1 N px 11 0.176808 1 N px 30 0.174887 2 H s 51 -0.140749 4 H s 9 -0.104451 1 N pz 50 -0.102815 4 H s 32 0.099708 2 H s 41 -0.098663 3 H s Vector 4 Occ=2.000000D+00 E=-4.676584D-01 MO Center= -1.5D-01, 9.5D-02, 7.0D-02, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.263879 1 N py 41 0.219485 3 H s 51 -0.195187 4 H s 4 0.186366 1 N py 9 -0.174076 1 N pz 40 0.160331 3 H s 12 0.156630 1 N py 50 -0.142582 4 H s 5 -0.122943 1 N pz 13 -0.103326 1 N pz Vector 5 Occ=2.000000D+00 E=-2.743126D-01 MO Center= -8.2D-02, -1.3D-01, -1.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.283028 1 N pz 13 0.256946 1 N pz 10 -0.238368 1 N s 8 0.200764 1 N py 5 0.198011 1 N pz 6 -0.198887 1 N s 12 0.182263 1 N py 4 0.140458 1 N py 7 0.122686 1 N px 17 0.114257 1 N pz Vector 6 Occ=0.000000D+00 E=-1.592133D-02 MO Center= 1.8D-01, 3.0D-01, 4.2D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.531899 1 N s 33 -0.601777 2 H s 43 -0.601726 3 H s 53 -0.601729 4 H s 32 -0.328451 2 H s 42 -0.328448 3 H s 52 -0.328449 4 H s 6 0.211638 1 N s 10 0.181987 1 N s 17 0.110101 1 N pz Vector 7 Occ=0.000000D+00 E= 3.348873D-02 MO Center= 8.2D-01, -9.2D-02, 3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 2.821952 2 H s 53 -1.875776 4 H s 43 -0.946161 3 H s 15 -0.567302 1 N px 17 0.229798 1 N pz 32 0.144973 2 H s 52 -0.096351 4 H s 7 -0.095862 1 N px 31 -0.083976 2 H s 3 -0.071531 1 N px Vector 8 Occ=0.000000D+00 E= 3.349166D-02 MO Center= -4.9D-01, 6.3D-01, 4.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.712145 3 H s 53 -2.175462 4 H s 33 -0.536689 2 H s 16 -0.512784 1 N py 17 0.316980 1 N pz 42 0.139323 3 H s 52 -0.111757 4 H s 15 0.107881 1 N px 8 -0.086666 1 N py 41 -0.080687 3 H s Vector 9 Occ=0.000000D+00 E= 1.034318D-01 MO Center= -2.5D-02, -4.1D-02, -5.8D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.067131 1 N s 17 1.477001 1 N pz 32 -1.277684 2 H s 42 -1.277674 3 H s 52 -1.277680 4 H s 16 1.047696 1 N py 15 0.640253 1 N px 33 -0.469513 2 H s 43 -0.469502 3 H s 53 -0.469509 4 H s Vector 10 Occ=0.000000D+00 E= 1.371558D-01 MO Center= -4.4D-01, 1.3D-02, -3.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 -2.698742 2 H s 15 2.555913 1 N px 52 2.007386 4 H s 33 -1.469114 2 H s 17 -1.178650 1 N pz 53 1.092681 4 H s 42 0.691314 3 H s 43 0.376275 3 H s 11 0.122716 1 N px 16 0.099724 1 N py Vector 11 Occ=0.000000D+00 E= 1.371562D-01 MO Center= 1.8D-01, -4.4D-01, -2.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 2.717118 3 H s 16 -2.358300 1 N py 52 -1.957277 4 H s 43 1.478906 3 H s 17 1.360926 1 N pz 53 -1.065456 4 H s 32 -0.759841 2 H s 15 0.719612 1 N px 33 -0.413674 2 H s 12 -0.113268 1 N py Vector 12 Occ=0.000000D+00 E= 1.399758D-01 MO Center= 1.6D-01, 2.6D-01, 3.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.612265 1 N s 10 -3.028118 1 N s 33 -1.068157 2 H s 43 -1.068321 3 H s 53 -1.068176 4 H s 29 0.362734 1 N dzz 24 0.360882 1 N dxx 27 0.361597 1 N dyy 6 0.335531 1 N s 17 0.167868 1 N pz Vector 13 Occ=0.000000D+00 E= 1.905154D-01 MO Center= 6.4D-01, -6.4D-02, 2.5D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 3.331531 2 H s 53 -2.171769 4 H s 15 -1.437519 1 N px 32 -1.316841 2 H s 11 1.166034 1 N px 43 -1.159802 3 H s 52 0.858480 4 H s 17 0.569237 1 N pz 31 -0.502773 2 H s 13 -0.461750 1 N pz Vector 14 Occ=0.000000D+00 E= 1.905193D-01 MO Center= -3.9D-01, 4.7D-01, 3.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.177428 3 H s 53 -2.593154 4 H s 16 -1.295253 1 N py 42 -1.255861 3 H s 12 1.050565 1 N py 52 1.024875 4 H s 17 0.809507 1 N pz 13 -0.656564 1 N pz 33 -0.584281 2 H s 41 -0.479498 3 H s Vector 15 Occ=0.000000D+00 E= 2.131787D-01 MO Center= 1.1D-02, 1.9D-02, 2.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.447661 1 N s 32 -4.271671 2 H s 42 -4.271682 3 H s 52 -4.271716 4 H s 10 2.530136 1 N s 17 1.434612 1 N pz 16 1.017637 1 N py 13 0.771418 1 N pz 33 -0.695369 2 H s 43 -0.695467 3 H s Vector 16 Occ=0.000000D+00 E= 4.737182D-01 MO Center= 4.1D-03, 9.0D-02, 1.1D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 3.106593 3 H s 52 -2.701248 4 H s 16 -1.433265 1 N py 41 -1.177967 3 H s 51 1.024274 4 H s 17 0.932279 1 N pz 32 -0.405328 2 H s 12 0.246649 1 N py 38 0.226935 2 H py 57 -0.223647 4 H px Vector 17 Occ=0.000000D+00 E= 4.737188D-01 MO Center= 8.6D-02, 5.6D-02, 9.8D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 3.353181 2 H s 52 -2.027578 4 H s 15 -1.610708 1 N px 42 -1.325519 3 H s 31 -1.271463 2 H s 51 0.768831 4 H s 17 0.583958 1 N pz 41 0.502620 3 H s 11 0.277178 1 N px 58 -0.212823 4 H py Vector 18 Occ=0.000000D+00 E= 5.598609D-01 MO Center= 1.6D-01, 4.2D-02, -1.8D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.946414 1 N px 31 -0.939057 2 H s 32 0.932182 2 H s 41 0.586306 3 H s 42 -0.581947 3 H s 49 0.551641 3 H pz 15 -0.495286 1 N px 58 0.495503 4 H py 39 -0.492712 2 H pz 57 -0.376725 4 H px Vector 19 Occ=0.000000D+00 E= 5.598623D-01 MO Center= -1.2D-01, 2.8D-02, 1.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.880665 4 H s 52 -0.874149 4 H s 12 0.790948 1 N py 41 -0.745818 3 H s 42 0.740338 3 H s 13 -0.619977 1 N pz 38 -0.557834 2 H py 47 -0.542288 3 H px 57 0.454663 4 H px 16 -0.413915 1 N py Vector 20 Occ=0.000000D+00 E= 5.877960D-01 MO Center= 1.4D-01, 2.4D-01, 3.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.864205 1 N s 14 4.531687 1 N s 32 -3.385888 2 H s 42 -3.385928 3 H s 52 -3.385954 4 H s 6 -1.922672 1 N s 29 -0.929319 1 N dzz 27 -0.878793 1 N dyy 17 0.866073 1 N pz 24 -0.846732 1 N dxx Vector 21 Occ=0.000000D+00 E= 6.495767D-01 MO Center= 2.2D-01, 3.6D-01, 5.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.859720 1 N s 14 -4.661396 1 N s 31 -1.697614 2 H s 41 -1.697619 3 H s 51 -1.697634 4 H s 13 1.346647 1 N pz 32 0.997112 2 H s 42 0.997123 3 H s 52 0.997110 4 H s 17 -0.980707 1 N pz Vector 22 Occ=0.000000D+00 E= 7.009470D-01 MO Center= -2.2D-02, -7.9D-02, -9.6D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.547971 1 N px 33 2.071337 2 H s 31 -1.992948 2 H s 15 -1.513369 1 N px 13 -1.459766 1 N pz 53 -1.395382 4 H s 51 1.342594 4 H s 32 -1.133328 2 H s 37 1.096390 2 H px 52 0.763526 4 H s Vector 23 Occ=0.000000D+00 E= 7.009491D-01 MO Center= -6.1D-02, -5.7D-02, -9.5D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.214935 1 N py 43 2.001542 3 H s 13 -1.972092 1 N pz 41 -1.925775 3 H s 53 -1.586162 4 H s 51 1.526123 4 H s 16 -1.371324 1 N py 42 -1.095134 3 H s 48 0.999227 3 H py 52 0.867898 4 H s Vector 24 Occ=0.000000D+00 E= 7.268245D-01 MO Center= -2.7D-01, -4.4D-01, -6.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.332620 1 N s 10 -4.772153 1 N s 6 2.961657 1 N s 32 -1.694731 2 H s 42 -1.694729 3 H s 52 -1.694724 4 H s 24 1.685059 1 N dxx 27 1.636390 1 N dyy 29 1.559700 1 N dzz 13 1.303354 1 N pz Vector 25 Occ=0.000000D+00 E= 9.045798D-01 MO Center= 8.8D-02, 1.4D-01, 2.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.672536 2 H py 47 -0.673238 3 H px 57 0.673239 4 H px 39 -0.477058 2 H pz 58 -0.473975 4 H py 49 0.432665 3 H pz 48 -0.198554 3 H py 59 0.044391 4 H pz 35 -0.031829 2 H py 44 0.031863 3 H px Vector 26 Occ=0.000000D+00 E= 9.211431D-01 MO Center= 2.3D-02, 3.8D-02, 5.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.223033 1 N s 13 2.183020 1 N pz 6 -1.632021 1 N s 12 1.548508 1 N py 31 -1.506567 2 H s 41 -1.506564 3 H s 51 -1.506570 4 H s 11 0.946286 1 N px 29 -0.842550 1 N dzz 27 -0.758277 1 N dyy Vector 27 Occ=0.000000D+00 E= 1.004795D+00 MO Center= 1.1D-01, 6.5D-02, 5.5D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 2.376119 1 N px 31 -1.466085 2 H s 41 0.917250 3 H s 57 -0.884096 4 H px 47 -0.869593 3 H px 12 -0.784273 1 N py 39 0.748853 2 H pz 38 0.702057 2 H py 51 0.548860 4 H s 48 -0.488976 3 H py Vector 28 Occ=0.000000D+00 E= 1.004796D+00 MO Center= -3.1D-02, 5.8D-02, 1.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.985089 1 N py 13 -1.557535 1 N pz 51 1.376013 4 H s 41 -1.163317 3 H s 49 0.981010 3 H pz 58 -0.798371 4 H py 38 -0.698169 2 H py 39 0.676127 2 H pz 59 -0.673310 4 H pz 11 0.344716 1 N px Vector 29 Occ=0.000000D+00 E= 1.282390D+00 MO Center= -9.7D-02, 4.4D-01, -2.1D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.925386 3 H s 48 -1.295803 3 H py 32 -1.041771 2 H s 52 -0.883614 4 H s 37 0.752592 2 H px 8 -0.581828 1 N py 25 -0.539062 1 N dxy 59 0.536759 4 H pz 16 -0.528184 1 N py 27 0.492107 1 N dyy Vector 30 Occ=0.000000D+00 E= 1.282391D+00 MO Center= 2.3D-01, -2.3D-01, 3.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -1.713086 4 H s 32 1.621780 2 H s 37 -1.171601 2 H px 59 1.042256 4 H pz 7 -0.583865 1 N px 15 -0.530035 1 N px 58 -0.516235 4 H py 24 0.484858 1 N dxx 28 0.448351 1 N dyz 57 -0.424394 4 H px Vector 31 Occ=0.000000D+00 E= 1.380038D+00 MO Center= 4.6D-02, 7.6D-02, 1.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.335906 1 N s 14 2.896862 1 N s 13 2.434385 1 N pz 31 -2.272376 2 H s 41 -2.272376 3 H s 51 -2.272376 4 H s 32 -1.819522 2 H s 42 -1.819511 3 H s 52 -1.819514 4 H s 12 1.726822 1 N py Vector 32 Occ=0.000000D+00 E= 1.535004D+00 MO Center= 2.9D-02, 1.5D-02, -4.7D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.418807 1 N dxy 38 -0.906216 2 H py 47 -0.771172 3 H px 26 -0.677840 1 N dxz 27 0.660697 1 N dyy 12 0.616315 1 N py 13 -0.585804 1 N pz 29 -0.536643 1 N dzz 59 0.534835 4 H pz 48 -0.455661 3 H py Vector 33 Occ=0.000000D+00 E= 1.535004D+00 MO Center= -4.1D-02, -3.5D-02, 1.9D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.189158 1 N dxz 28 -1.657249 1 N dyz 57 -0.839535 4 H px 11 0.793491 1 N px 49 0.653733 3 H pz 58 0.629813 4 H py 39 -0.623162 2 H pz 12 -0.458931 1 N py 47 -0.405538 3 H px 25 0.299850 1 N dxy Vector 34 Occ=0.000000D+00 E= 1.600312D+00 MO Center= 7.1D-02, 1.2D-01, 1.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.784969 1 N s 31 -3.536905 2 H s 41 -3.536916 3 H s 51 -3.536927 4 H s 37 1.949179 2 H px 48 1.912405 3 H py 28 -1.847852 1 N dyz 59 1.842130 4 H pz 13 1.561620 1 N pz 6 1.295990 1 N s Vector 35 Occ=0.000000D+00 E= 1.791150D+00 MO Center= -1.7D-01, -1.3D-01, -1.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 5.451133 2 H s 11 -4.497909 1 N px 41 -2.890186 3 H s 51 -2.560951 4 H s 37 -2.447316 2 H px 24 -2.094800 1 N dxx 48 1.270585 3 H py 27 1.212198 1 N dyy 13 1.200824 1 N pz 15 1.131864 1 N px Vector 36 Occ=0.000000D+00 E= 1.791152D+00 MO Center= -1.3D-03, -1.5D-01, -2.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 -4.815893 4 H s 41 4.625774 3 H s 12 -3.859107 1 N py 13 2.805434 1 N pz 48 -1.932056 3 H py 59 1.871064 4 H pz 29 1.705912 1 N dzz 27 -1.632856 1 N dyy 25 1.320644 1 N dxy 28 -1.193045 1 N dyz Vector 37 Occ=0.000000D+00 E= 2.102350D+00 MO Center= -1.2D-01, -1.9D-01, -2.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.141828 1 N s 24 -3.566573 1 N dxx 27 -3.441100 1 N dyy 29 -3.243376 1 N dzz 6 -2.875503 1 N s 31 2.858140 2 H s 41 2.858137 3 H s 51 2.858141 4 H s 13 -1.345944 1 N pz 37 -1.176040 2 H px Vector 38 Occ=0.000000D+00 E= 2.615479D+00 MO Center= 4.1D-01, 7.0D-02, 6.7D-03, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 2.593734 2 H s 41 -1.454055 3 H s 30 -1.381189 2 H s 32 -1.351547 2 H s 51 -1.139736 4 H s 40 0.774292 3 H s 42 0.757687 3 H s 11 -0.697373 1 N px 37 -0.683177 2 H px 50 0.606915 4 H s Vector 39 Occ=0.000000D+00 E= 2.615480D+00 MO Center= -2.9D-01, 1.3D-01, 2.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 -2.336992 4 H s 41 2.155505 3 H s 50 1.244471 4 H s 52 1.217768 4 H s 40 -1.147831 3 H s 42 -1.123197 3 H s 12 -0.593316 1 N py 59 0.545334 4 H pz 48 -0.529871 3 H py 8 -0.478153 1 N py Vector 40 Occ=0.000000D+00 E= 2.777690D+00 MO Center= 1.3D-01, 2.1D-01, 2.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.288445 1 N s 31 -3.978056 2 H s 41 -3.978034 3 H s 51 -3.978019 4 H s 14 -3.799923 1 N s 13 1.870828 1 N pz 12 1.327067 1 N py 32 1.132785 2 H s 42 1.132781 3 H s 52 1.132777 4 H s Vector 41 Occ=0.000000D+00 E= 3.684339D+00 MO Center= -1.2D-01, 2.6D-01, 2.4D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.922763 3 H s 42 -0.823197 3 H s 45 -0.810706 3 H py 25 0.664203 1 N dxy 27 -0.624923 1 N dyy 12 -0.569749 1 N py 51 -0.537148 4 H s 52 0.479186 4 H s 48 0.475840 3 H py 56 0.458152 4 H pz Vector 42 Occ=0.000000D+00 E= 3.684341D+00 MO Center= 2.0D-01, -1.3D-01, 1.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.842864 2 H s 34 -0.756053 2 H px 32 -0.751933 2 H s 51 -0.755405 4 H s 52 0.673885 4 H s 24 -0.658508 1 N dxx 56 0.618847 4 H pz 11 -0.594286 1 N px 28 -0.493579 1 N dyz 29 0.472002 1 N dzz Vector 43 Occ=0.000000D+00 E= 3.722500D+00 MO Center= 8.8D-02, 1.4D-01, 2.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.596670 2 H py 44 -0.597309 3 H px 54 0.597303 4 H px 38 -0.465545 2 H py 47 0.466044 3 H px 57 -0.466040 4 H px 36 -0.423248 2 H pz 55 -0.420519 4 H py 46 0.383873 3 H pz 39 0.330234 2 H pz Vector 44 Occ=0.000000D+00 E= 3.789268D+00 MO Center= 7.0D-02, 1.1D-01, 1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.663360 1 N s 31 -2.175075 2 H s 41 -2.175046 3 H s 51 -2.175053 4 H s 13 1.236180 1 N pz 12 0.876877 1 N py 6 0.730424 1 N s 37 0.709665 2 H px 28 -0.648114 1 N dyz 58 -0.623094 4 H py Vector 45 Occ=0.000000D+00 E= 3.809958D+00 MO Center= -1.2D-01, 1.2D-01, 2.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 -0.604928 3 H px 54 0.581546 4 H px 25 0.569968 1 N dxy 55 0.508087 4 H py 46 -0.448948 3 H pz 35 -0.444655 2 H py 12 0.441198 1 N py 58 -0.349400 4 H py 13 -0.336600 1 N pz 26 -0.324341 1 N dxz Vector 46 Occ=0.000000D+00 E= 3.809962D+00 MO Center= 2.6D-01, 1.1D-01, 8.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.722773 2 H pz 46 -0.639779 3 H pz 26 -0.550177 1 N dxz 55 -0.532058 4 H py 11 -0.522843 1 N px 35 0.451118 2 H py 28 0.445493 1 N dyz 39 -0.342478 2 H pz 31 0.330044 2 H s 25 -0.306961 1 N dxy Vector 47 Occ=0.000000D+00 E= 3.857997D+00 MO Center= 2.2D-01, 8.3D-02, 1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.174199 1 N py 41 -1.083744 3 H s 51 1.031033 4 H s 13 -0.807769 1 N pz 35 0.698973 2 H py 46 -0.634681 3 H pz 55 0.604713 4 H py 59 -0.575840 4 H pz 38 -0.549850 2 H py 49 0.546722 3 H pz Vector 48 Occ=0.000000D+00 E= 3.857999D+00 MO Center= -6.8D-02, 1.6D-01, 2.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.343575 1 N px 31 -1.221000 2 H s 44 0.732383 3 H px 54 0.722843 4 H px 51 0.656095 4 H s 41 0.564813 3 H s 47 -0.524759 3 H px 7 0.510464 1 N px 57 -0.509483 4 H px 36 -0.489257 2 H pz Vector 49 Occ=0.000000D+00 E= 4.034716D+00 MO Center= 3.0D-02, 4.8D-02, 6.8D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.588825 1 N s 31 -1.672409 2 H s 41 -1.672399 3 H s 51 -1.672394 4 H s 37 1.152057 2 H px 48 1.029867 3 H py 9 1.007061 1 N pz 14 1.007679 1 N s 59 0.880012 4 H pz 13 0.821246 1 N pz Vector 50 Occ=0.000000D+00 E= 4.501851D+00 MO Center= 2.2D-02, 3.6D-02, 5.1D-02, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 -1.482433 2 H s 41 -1.482410 3 H s 51 -1.482419 4 H s 14 -1.430272 1 N s 6 1.392309 1 N s 9 1.276799 1 N pz 24 1.047605 1 N dxx 8 0.905688 1 N py 27 0.904538 1 N dyy 32 0.754356 2 H s Vector 51 Occ=0.000000D+00 E= 4.907113D+00 MO Center= 2.2D-02, -4.3D-02, -7.6D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 2.630456 4 H s 41 -2.384253 3 H s 8 1.920904 1 N py 9 -1.446109 1 N pz 25 -1.360816 1 N dxy 12 1.350044 1 N py 29 -1.088808 1 N dzz 59 -1.038461 4 H pz 13 -1.016351 1 N pz 26 1.011011 1 N dxz Vector 52 Occ=0.000000D+00 E= 4.907116D+00 MO Center= -7.2D-02, -3.8D-02, -3.8D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 2.895207 2 H s 7 -2.265953 1 N px 41 -1.660823 3 H s 11 -1.592560 1 N px 24 -1.508553 1 N dxx 37 -1.264371 2 H px 51 -1.234437 4 H s 3 1.113146 1 N px 27 0.978129 1 N dyy 28 -0.713447 1 N dyz Vector 53 Occ=0.000000D+00 E= 5.091490D+00 MO Center= -5.1D-02, -7.4D-02, -1.0D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 -1.436711 4 H s 41 1.360210 3 H s 19 1.229657 1 N dxy 12 -1.163840 1 N py 29 0.898314 1 N dzz 27 -0.870362 1 N dyy 13 0.853503 1 N pz 20 -0.777339 1 N dxz 8 -0.728121 1 N py 25 -0.660955 1 N dxy Vector 54 Occ=0.000000D+00 E= 5.091492D+00 MO Center= -4.0D-02, -7.5D-02, -1.1D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.614822 2 H s 20 1.372812 1 N dxz 11 -1.360564 1 N px 26 -1.318624 1 N dxz 22 -1.020411 1 N dyz 19 0.889437 1 N dxy 25 -0.891400 1 N dxy 41 -0.873656 3 H s 7 -0.851197 1 N px 51 -0.741179 4 H s Vector 55 Occ=0.000000D+00 E= 5.217546D+00 MO Center= -9.5D-03, -1.6D-02, -2.2D-02, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.454788 1 N s 22 1.363815 1 N dyz 28 -0.906181 1 N dyz 20 0.833450 1 N dxz 19 0.591203 1 N dxy 31 -0.568943 2 H s 41 -0.568954 3 H s 51 -0.568951 4 H s 26 -0.553786 1 N dxz 59 0.486976 4 H pz Vector 56 Occ=0.000000D+00 E= 5.906081D+00 MO Center= 7.5D-02, 1.4D-01, -8.5D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.843507 1 N dyy 7 0.795463 1 N px 18 0.799319 1 N dxx 45 -0.739901 3 H py 34 0.713425 2 H px 19 0.622467 1 N dxy 8 -0.618276 1 N py 42 -0.456698 3 H s 11 -0.444004 1 N px 32 0.425504 2 H s Vector 57 Occ=0.000000D+00 E= 5.906085D+00 MO Center= -5.3D-02, -9.9D-02, 1.4D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.799463 1 N dzz 56 0.758667 4 H pz 9 0.640001 1 N pz 20 -0.641899 1 N dxz 22 -0.639505 1 N dyz 8 -0.580437 1 N py 19 0.545891 1 N dxy 7 -0.526595 1 N px 18 -0.529142 1 N dxx 52 0.509342 4 H s Vector 58 Occ=0.000000D+00 E= 1.270149D+01 MO Center= -4.2D-02, -6.8D-02, -9.6D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 7.213096 1 N s 10 4.342116 1 N s 23 -3.225544 1 N dzz 18 -3.205506 1 N dxx 21 -3.213285 1 N dyy 24 -2.363019 1 N dxx 27 -2.350932 1 N dyy 29 -2.331885 1 N dzz 2 -1.861007 1 N s 14 -0.707398 1 N s Vector 59 Occ=0.000000D+00 E= 5.011341D+01 MO Center= -4.4D-02, -7.1D-02, -1.0D-01, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.499462 1 N s 10 4.760923 1 N s 2 -4.391515 1 N s 1 2.626248 1 N s 23 -2.530152 1 N dzz 18 -2.509792 1 N dxx 21 -2.517696 1 N dyy 24 -2.426470 1 N dxx 27 -2.414161 1 N dyy 29 -2.394764 1 N dzz center of mass -------------- x = -0.02900048 y = -0.04746099 z = -0.06690477 moments of inertia (a.u.) ------------------ 6.431075691928 0.637654204554 0.898927879223 0.637654204554 7.084886940498 1.470994818551 0.898927879223 1.470994818551 8.115196248518 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 1 1 0 0 0.208305 0.103489 0.103489 0.001327 1 0 1 0 0.340875 0.169371 0.169371 0.002133 1 0 0 1 0.480550 0.238754 0.238754 0.003042 2 2 0 0 -5.006224 -4.667944 -4.667944 4.329664 2 1 1 0 -0.434651 0.116043 0.116043 -0.666738 2 1 0 1 -0.612747 0.163591 0.163591 -0.939928 2 0 2 0 -5.451887 -4.548960 -4.548960 3.646032 2 0 1 1 -1.002698 0.267696 0.267696 -1.538089 2 0 0 2 -6.154187 -4.361458 -4.361458 2.568729 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 4 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 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: 59 number of shells: 29 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- N 0.65 49 9.0 434 H 0.35 45 11.0 434 Grid pruning is: on Number of quadrature shells: 184 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=b3lyp formula=H3N1 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 N -0.071257 -0.116611 -0.164389 -0.000254 -0.000418 -0.000590 2 H 1.842168 -0.069926 -0.098568 -0.000009 0.000159 0.000224 3 H -0.671019 1.699434 -0.264248 0.000132 0.000059 0.000234 4 H -0.671023 -0.811098 1.516582 0.000131 0.000201 0.000132 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.82 | ---------------------------------------- | WALL | 0.00 | 0.82 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 1 -56.58686461 -5.7D-07 0.00006 0.00004 0.00022 0.00051 9.5 ok ok ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.01344 0.00000 2 Stretch 1 3 1.01344 0.00000 3 Stretch 1 4 1.01344 0.00000 4 Bend 2 1 3 106.95194 -0.00003 5 Bend 2 1 4 106.95190 -0.00003 6 Bend 3 1 4 106.95152 -0.00003 7 Torsion 2 1 3 4 -114.30331 0.00005 8 Torsion 2 1 4 3 114.30334 -0.00005 9 Torsion 3 1 2 4 114.30306 -0.00006 10 Torsion 2 4 1 3 -114.30334 0.00005 11 Torsion 3 2 1 4 -114.30306 0.00006 12 Torsion 2 3 1 4 114.30331 -0.00005 ---------------------- Optimization converged ---------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 1 -56.58686461 -5.7D-07 0.00006 0.00004 0.00022 0.00051 9.5 ok ok ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.01344 0.00000 2 Stretch 1 3 1.01344 0.00000 3 Stretch 1 4 1.01344 0.00000 4 Bend 2 1 3 106.95194 -0.00003 5 Bend 2 1 4 106.95190 -0.00003 6 Bend 3 1 4 106.95152 -0.00003 7 Torsion 2 1 3 4 -114.30331 0.00005 8 Torsion 2 1 4 3 114.30334 -0.00005 9 Torsion 3 1 2 4 114.30306 -0.00006 10 Torsion 2 4 1 3 -114.30334 0.00005 11 Torsion 3 2 1 4 -114.30306 0.00006 12 Torsion 2 3 1 4 114.30331 -0.00005 Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 N 7.0000 -0.03770760 -0.06170783 -0.08699090 2 H 1.0000 0.97483329 -0.03700349 -0.05216016 3 H 1.0000 -0.35508788 0.89930179 -0.13983426 4 H 1.0000 -0.35509020 -0.42921447 0.80254052 Atomic Mass ----------- N 14.003070 H 1.007825 Effective nuclear repulsion energy (a.u.) 11.9399995198 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0013265426 0.0021334954 0.0030421074 Final and change from initial internal coordinates -------------------------------------------------- Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.01344 -0.00014 2 Stretch 1 3 1.01344 -0.00014 3 Stretch 1 4 1.01344 -0.00015 4 Bend 2 1 3 106.95194 0.02715 5 Bend 2 1 4 106.95190 0.02736 6 Bend 3 1 4 106.95152 0.02673 7 Torsion 2 1 3 4 -114.30331 -0.05678 8 Torsion 2 1 4 3 114.30334 0.05663 9 Torsion 3 1 2 4 114.30306 0.05635 10 Torsion 2 4 1 3 -114.30334 -0.05663 11 Torsion 3 2 1 4 -114.30306 -0.05635 12 Torsion 2 3 1 4 114.30331 0.05678 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 H | 1 N | 1.91513 | 1.01344 3 H | 1 N | 1.91513 | 1.01344 4 H | 1 N | 1.91512 | 1.01344 ------------------------------------------------------------------------------ number of included internuclear distances: 3 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 H | 1 N | 3 H | 106.95 2 H | 1 N | 4 H | 106.95 3 H | 1 N | 4 H | 106.95 ------------------------------------------------------------------------------ number of included internuclear angles: 3 ============================================================================== Task times cpu: 9.3s wall: 9.5s NWChem Input Module ------------------- NWChem Nuclear Hessian and Frequency Analysis --------------------------------------------- NWChem Finite-difference Hessian -------------------------------- NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 4 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 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: 59 number of shells: 29 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- N 0.65 49 9.0 434 H 0.35 45 11.0 434 Grid pruning is: on Number of quadrature shells: 184 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=b3lyp formula=H3N1 charge=0 mult=1 Time after variat. SCF: 9.6 Time prior to 1st pass: 9.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.26 62256926 Stack Space remaining (MW): 62.26 62258732 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -56.5868646354 -6.85D+01 3.31D-08 1.12D-11 10.1 d= 0,ls=0.0,diis 2 -56.5868646354 -5.26D-13 3.56D-08 2.23D-12 10.6 Total DFT energy = -56.586864635357 One electron energy = -99.650032084629 Coulomb energy = 39.151510007601 Exchange-Corr. energy = -8.028342078164 Nuclear repulsion energy = 11.939999519835 Numeric. integr. density = 9.999998507594 Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429896D+01 MO Center= -3.8D-02, -6.2D-02, -8.7D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.559103 1 N s 2 0.457789 1 N s 10 0.030556 1 N s 6 0.025457 1 N s Vector 2 Occ=2.000000D+00 E=-8.578093D-01 MO Center= 2.8D-02, 4.6D-02, 6.4D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.492891 1 N s 10 0.243549 1 N s 2 -0.170888 1 N s 1 -0.112446 1 N s 30 0.093494 2 H s 40 0.093494 3 H s 50 0.093494 4 H s 31 0.086178 2 H s 41 0.086178 3 H s 51 0.086178 4 H s Vector 3 Occ=2.000000D+00 E=-4.676591D-01 MO Center= 1.9D-01, -3.3D-02, 1.5D-02, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.297964 1 N px 31 0.239484 2 H s 3 0.210439 1 N px 11 0.176862 1 N px 30 0.174940 2 H s 51 -0.140154 4 H s 9 -0.103921 1 N pz 50 -0.102381 4 H s 32 0.099739 2 H s 41 -0.099330 3 H s Vector 4 Occ=2.000000D+00 E=-4.676582D-01 MO Center= -1.5D-01, 9.4D-02, 7.1D-02, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.263772 1 N py 41 0.219184 3 H s 51 -0.195614 4 H s 4 0.186291 1 N py 9 -0.174393 1 N pz 40 0.160111 3 H s 12 0.156567 1 N py 50 -0.142894 4 H s 5 -0.123167 1 N pz 13 -0.103514 1 N pz Vector 5 Occ=2.000000D+00 E=-2.743127D-01 MO Center= -8.2D-02, -1.3D-01, -1.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.283028 1 N pz 13 0.256946 1 N pz 10 -0.238367 1 N s 8 0.200764 1 N py 5 0.198011 1 N pz 6 -0.198887 1 N s 12 0.182263 1 N py 4 0.140458 1 N py 7 0.122686 1 N px 17 0.114257 1 N pz Vector 6 Occ=0.000000D+00 E=-1.592126D-02 MO Center= 1.8D-01, 3.0D-01, 4.2D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.531900 1 N s 33 -0.601778 2 H s 43 -0.601727 3 H s 53 -0.601730 4 H s 32 -0.328451 2 H s 42 -0.328448 3 H s 52 -0.328448 4 H s 6 0.211638 1 N s 10 0.181986 1 N s 17 0.110101 1 N pz Vector 7 Occ=0.000000D+00 E= 3.348877D-02 MO Center= 8.2D-01, -9.1D-02, 3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 2.822096 2 H s 53 -1.875189 4 H s 43 -0.946892 3 H s 15 -0.567331 1 N px 17 0.229712 1 N pz 32 0.144979 2 H s 7 -0.095867 1 N px 52 -0.096320 4 H s 31 -0.083980 2 H s 3 -0.071535 1 N px Vector 8 Occ=0.000000D+00 E= 3.349171D-02 MO Center= -5.0D-01, 6.3D-01, 4.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.711889 3 H s 53 -2.175968 4 H s 33 -0.535928 2 H s 16 -0.512777 1 N py 17 0.317041 1 N pz 42 0.139308 3 H s 52 -0.111781 4 H s 15 0.107727 1 N px 8 -0.086665 1 N py 41 -0.080680 3 H s Vector 9 Occ=0.000000D+00 E= 1.034318D-01 MO Center= -2.5D-02, -4.1D-02, -5.8D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.067117 1 N s 17 1.477000 1 N pz 32 -1.277682 2 H s 42 -1.277672 3 H s 52 -1.277677 4 H s 16 1.047695 1 N py 15 0.640253 1 N px 33 -0.469510 2 H s 43 -0.469499 3 H s 53 -0.469506 4 H s Vector 10 Occ=0.000000D+00 E= 1.371558D-01 MO Center= -4.3D-01, 1.4D-02, -3.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 -2.697257 2 H s 15 2.554508 1 N px 52 2.011194 4 H s 33 -1.468309 2 H s 17 -1.181298 1 N pz 53 1.094756 4 H s 42 0.686021 3 H s 43 0.373394 3 H s 11 0.122648 1 N px 16 0.104317 1 N py Vector 11 Occ=0.000000D+00 E= 1.371562D-01 MO Center= 1.8D-01, -4.4D-01, -2.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 2.718459 3 H s 16 -2.358102 1 N py 52 -1.953364 4 H s 43 1.479639 3 H s 17 1.358628 1 N pz 53 -1.063328 4 H s 32 -0.765095 2 H s 15 0.724588 1 N px 33 -0.416535 2 H s 12 -0.113258 1 N py Vector 12 Occ=0.000000D+00 E= 1.399759D-01 MO Center= 1.6D-01, 2.6D-01, 3.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.612281 1 N s 10 -3.028117 1 N s 33 -1.068158 2 H s 43 -1.068322 3 H s 53 -1.068177 4 H s 29 0.362734 1 N dzz 24 0.360882 1 N dxx 27 0.361597 1 N dyy 6 0.335531 1 N s 17 0.167872 1 N pz Vector 13 Occ=0.000000D+00 E= 1.905154D-01 MO Center= 6.4D-01, -6.4D-02, 2.5D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 3.331674 2 H s 53 -2.171127 4 H s 15 -1.437580 1 N px 32 -1.316900 2 H s 11 1.166084 1 N px 43 -1.160586 3 H s 52 0.858228 4 H s 17 0.569036 1 N pz 31 -0.502795 2 H s 13 -0.461588 1 N pz Vector 14 Occ=0.000000D+00 E= 1.905193D-01 MO Center= -3.9D-01, 4.7D-01, 3.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.177140 3 H s 53 -2.593690 4 H s 16 -1.295232 1 N py 42 -1.255750 3 H s 12 1.050549 1 N py 52 1.025088 4 H s 17 0.809647 1 N pz 13 -0.656678 1 N pz 33 -0.583458 2 H s 41 -0.479455 3 H s Vector 15 Occ=0.000000D+00 E= 2.131787D-01 MO Center= 1.1D-02, 1.9D-02, 2.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.447660 1 N s 32 -4.271672 2 H s 42 -4.271683 3 H s 52 -4.271717 4 H s 10 2.530139 1 N s 17 1.434613 1 N pz 16 1.017637 1 N py 13 0.771418 1 N pz 33 -0.695369 2 H s 43 -0.695466 3 H s Vector 16 Occ=0.000000D+00 E= 4.737183D-01 MO Center= 4.1D-03, 9.0D-02, 1.1D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 3.107549 3 H s 52 -2.699783 4 H s 16 -1.433381 1 N py 41 -1.178331 3 H s 51 1.023719 4 H s 17 0.931857 1 N pz 32 -0.407749 2 H s 12 0.246670 1 N py 38 0.226882 2 H py 57 -0.223736 4 H px Vector 17 Occ=0.000000D+00 E= 4.737189D-01 MO Center= 8.6D-02, 5.6D-02, 9.8D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 3.352887 2 H s 52 -2.029528 4 H s 15 -1.610567 1 N px 42 -1.323275 3 H s 31 -1.271353 2 H s 51 0.769571 4 H s 17 0.584631 1 N pz 41 0.501770 3 H s 11 0.277154 1 N px 58 -0.212829 4 H py Vector 18 Occ=0.000000D+00 E= 5.598610D-01 MO Center= 1.6D-01, 4.2D-02, -1.8D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.946325 1 N px 31 -0.938967 2 H s 32 0.932090 2 H s 41 0.586804 3 H s 42 -0.582439 3 H s 49 0.551749 3 H pz 15 -0.495238 1 N px 39 -0.492912 2 H pz 58 0.495333 4 H py 57 -0.377028 4 H px Vector 19 Occ=0.000000D+00 E= 5.598623D-01 MO Center= -1.2D-01, 2.8D-02, 1.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.880901 4 H s 52 -0.874381 4 H s 12 0.790742 1 N py 41 -0.745427 3 H s 42 0.739948 3 H s 13 -0.620104 1 N pz 38 -0.557993 2 H py 47 -0.542444 3 H px 57 0.454411 4 H px 16 -0.413806 1 N py Vector 20 Occ=0.000000D+00 E= 5.877961D-01 MO Center= 1.4D-01, 2.4D-01, 3.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.864198 1 N s 14 4.531690 1 N s 32 -3.385888 2 H s 42 -3.385928 3 H s 52 -3.385955 4 H s 6 -1.922672 1 N s 29 -0.929319 1 N dzz 27 -0.878793 1 N dyy 17 0.866075 1 N pz 24 -0.846732 1 N dxx Vector 21 Occ=0.000000D+00 E= 6.495769D-01 MO Center= 2.2D-01, 3.6D-01, 5.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.859726 1 N s 14 -4.661383 1 N s 31 -1.697613 2 H s 41 -1.697619 3 H s 51 -1.697633 4 H s 13 1.346648 1 N pz 32 0.997105 2 H s 42 0.997116 3 H s 52 0.997103 4 H s 17 -0.980705 1 N pz Vector 22 Occ=0.000000D+00 E= 7.009470D-01 MO Center= -2.2D-02, -7.9D-02, -9.6D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.547761 1 N px 33 2.071215 2 H s 31 -1.992830 2 H s 15 -1.513279 1 N px 13 -1.460348 1 N pz 53 -1.395850 4 H s 51 1.343044 4 H s 32 -1.133261 2 H s 37 1.096326 2 H px 52 0.763782 4 H s Vector 23 Occ=0.000000D+00 E= 7.009491D-01 MO Center= -6.1D-02, -5.7D-02, -9.5D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.214967 1 N py 43 2.001741 3 H s 13 -1.971661 1 N pz 41 -1.925966 3 H s 53 -1.585751 4 H s 51 1.525727 4 H s 16 -1.371338 1 N py 42 -1.095244 3 H s 48 0.999333 3 H py 52 0.867674 4 H s Vector 24 Occ=0.000000D+00 E= 7.268243D-01 MO Center= -2.7D-01, -4.4D-01, -6.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.332626 1 N s 10 -4.772152 1 N s 6 2.961656 1 N s 32 -1.694734 2 H s 42 -1.694732 3 H s 52 -1.694726 4 H s 24 1.685059 1 N dxx 27 1.636389 1 N dyy 29 1.559699 1 N dzz 13 1.303354 1 N pz Vector 25 Occ=0.000000D+00 E= 9.045799D-01 MO Center= 8.8D-02, 1.4D-01, 2.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.672536 2 H py 47 -0.673238 3 H px 57 0.673239 4 H px 39 -0.477058 2 H pz 58 -0.473975 4 H py 49 0.432665 3 H pz 48 -0.198554 3 H py 59 0.044391 4 H pz 35 -0.031829 2 H py 44 0.031863 3 H px Vector 26 Occ=0.000000D+00 E= 9.211431D-01 MO Center= 2.3D-02, 3.8D-02, 5.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.223037 1 N s 13 2.183020 1 N pz 6 -1.632022 1 N s 12 1.548508 1 N py 31 -1.506568 2 H s 41 -1.506564 3 H s 51 -1.506570 4 H s 11 0.946286 1 N px 29 -0.842550 1 N dzz 27 -0.758278 1 N dyy Vector 27 Occ=0.000000D+00 E= 1.004795D+00 MO Center= 1.1D-01, 6.5D-02, 5.4D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 2.376008 1 N px 31 -1.466016 2 H s 41 0.917622 3 H s 57 -0.884072 4 H px 47 -0.869536 3 H px 12 -0.784908 1 N py 39 0.748637 2 H pz 38 0.702281 2 H py 51 0.548420 4 H s 48 -0.489054 3 H py Vector 28 Occ=0.000000D+00 E= 1.004796D+00 MO Center= -3.0D-02, 5.8D-02, 1.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.984838 1 N py 13 -1.557686 1 N pz 51 1.376188 4 H s 41 -1.163023 3 H s 49 0.980970 3 H pz 58 -0.798280 4 H py 38 -0.697944 2 H py 39 0.676366 2 H pz 59 -0.673414 4 H pz 11 0.345476 1 N px Vector 29 Occ=0.000000D+00 E= 1.282391D+00 MO Center= -9.5D-02, 4.4D-01, -2.2D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.925106 3 H s 48 -1.295624 3 H py 32 -1.046594 2 H s 52 -0.878510 4 H s 37 0.756076 2 H px 8 -0.581215 1 N py 25 -0.538139 1 N dxy 59 0.533654 4 H pz 16 -0.527627 1 N py 27 0.492414 1 N dyy Vector 30 Occ=0.000000D+00 E= 1.282391D+00 MO Center= 2.2D-01, -2.3D-01, 3.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -1.715709 4 H s 32 1.618672 2 H s 37 -1.169355 2 H px 59 1.043849 4 H pz 7 -0.582746 1 N px 15 -0.529019 1 N px 58 -0.516999 4 H py 24 0.483929 1 N dxx 28 0.448379 1 N dyz 57 -0.425081 4 H px Vector 31 Occ=0.000000D+00 E= 1.380038D+00 MO Center= 4.6D-02, 7.6D-02, 1.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.335903 1 N s 14 2.896862 1 N s 13 2.434385 1 N pz 31 -2.272375 2 H s 41 -2.272376 3 H s 51 -2.272375 4 H s 32 -1.819522 2 H s 42 -1.819511 3 H s 52 -1.819514 4 H s 12 1.726822 1 N py Vector 32 Occ=0.000000D+00 E= 1.535004D+00 MO Center= 2.9D-02, 1.5D-02, -4.7D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.419131 1 N dxy 38 -0.906139 2 H py 47 -0.771611 3 H px 26 -0.675463 1 N dxz 27 0.660912 1 N dyy 12 0.615817 1 N py 13 -0.585824 1 N pz 29 -0.536547 1 N dzz 59 0.534840 4 H pz 48 -0.455458 3 H py Vector 33 Occ=0.000000D+00 E= 1.535004D+00 MO Center= -4.1D-02, -3.5D-02, 1.9D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.189892 1 N dxz 28 -1.656908 1 N dyz 57 -0.839788 4 H px 11 0.793118 1 N px 49 0.653512 3 H pz 58 0.629629 4 H py 39 -0.623590 2 H pz 12 -0.459600 1 N py 47 -0.404701 3 H px 25 0.297225 1 N dxy Vector 34 Occ=0.000000D+00 E= 1.600312D+00 MO Center= 7.1D-02, 1.2D-01, 1.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.784968 1 N s 31 -3.536906 2 H s 41 -3.536918 3 H s 51 -3.536928 4 H s 37 1.949179 2 H px 48 1.912406 3 H py 28 -1.847852 1 N dyz 59 1.842130 4 H pz 13 1.561620 1 N pz 6 1.295991 1 N s Vector 35 Occ=0.000000D+00 E= 1.791150D+00 MO Center= -1.7D-01, -1.3D-01, -1.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 5.451256 2 H s 11 -4.498010 1 N px 41 -2.887164 3 H s 51 -2.564095 4 H s 37 -2.447371 2 H px 24 -2.094847 1 N dxx 48 1.269323 3 H py 27 1.211131 1 N dyy 13 1.202656 1 N pz 15 1.131889 1 N px Vector 36 Occ=0.000000D+00 E= 1.791152D+00 MO Center= -1.3D-03, -1.5D-01, -2.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 -4.814220 4 H s 41 4.627660 3 H s 12 -3.859795 1 N py 13 2.804649 1 N pz 48 -1.932886 3 H py 59 1.870405 4 H pz 29 1.705336 1 N dzz 27 -1.633647 1 N dyy 25 1.321170 1 N dxy 28 -1.192675 1 N dyz Vector 37 Occ=0.000000D+00 E= 2.102350D+00 MO Center= -1.2D-01, -1.9D-01, -2.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.141832 1 N s 24 -3.566573 1 N dxx 27 -3.441100 1 N dyy 29 -3.243376 1 N dzz 6 -2.875503 1 N s 31 2.858139 2 H s 41 2.858136 3 H s 51 2.858139 4 H s 13 -1.345943 1 N pz 37 -1.176040 2 H px Vector 38 Occ=0.000000D+00 E= 2.615480D+00 MO Center= 4.1D-01, 7.2D-02, 4.9D-03, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 2.592908 2 H s 41 -1.463547 3 H s 30 -1.380750 2 H s 32 -1.351116 2 H s 51 -1.129418 4 H s 40 0.779346 3 H s 42 0.762633 3 H s 11 -0.697151 1 N px 37 -0.682960 2 H px 50 0.601421 4 H s Vector 39 Occ=0.000000D+00 E= 2.615481D+00 MO Center= -2.9D-01, 1.3D-01, 2.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 -2.341995 4 H s 41 2.149072 3 H s 50 1.247135 4 H s 52 1.220375 4 H s 40 -1.144405 3 H s 42 -1.119845 3 H s 12 -0.592495 1 N py 59 0.546525 4 H pz 48 -0.528176 3 H py 8 -0.477492 1 N py Vector 40 Occ=0.000000D+00 E= 2.777690D+00 MO Center= 1.3D-01, 2.1D-01, 2.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.288445 1 N s 31 -3.978056 2 H s 41 -3.978034 3 H s 51 -3.978019 4 H s 14 -3.799923 1 N s 13 1.870828 1 N pz 12 1.327067 1 N py 32 1.132785 2 H s 42 1.132781 3 H s 52 1.132777 4 H s Vector 41 Occ=0.000000D+00 E= 3.684340D+00 MO Center= -1.2D-01, 2.6D-01, 2.4D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.922903 3 H s 42 -0.823322 3 H s 45 -0.810721 3 H py 25 0.663908 1 N dxy 27 -0.625222 1 N dyy 12 -0.569565 1 N py 51 -0.535930 4 H s 48 0.475848 3 H py 52 0.478100 4 H s 56 0.457154 4 H pz Vector 42 Occ=0.000000D+00 E= 3.684342D+00 MO Center= 2.0D-01, -1.3D-01, 1.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.842241 2 H s 34 -0.755495 2 H px 51 -0.756269 4 H s 32 -0.751378 2 H s 52 0.674656 4 H s 24 -0.658022 1 N dxx 56 0.619585 4 H pz 11 -0.593847 1 N px 28 -0.493823 1 N dyz 29 0.472523 1 N dzz Vector 43 Occ=0.000000D+00 E= 3.722500D+00 MO Center= 8.8D-02, 1.4D-01, 2.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.596670 2 H py 44 -0.597309 3 H px 54 0.597303 4 H px 38 -0.465545 2 H py 47 0.466044 3 H px 57 -0.466040 4 H px 36 -0.423248 2 H pz 55 -0.420519 4 H py 46 0.383873 3 H pz 39 0.330234 2 H pz Vector 44 Occ=0.000000D+00 E= 3.789268D+00 MO Center= 7.0D-02, 1.1D-01, 1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.663360 1 N s 31 -2.175075 2 H s 41 -2.175046 3 H s 51 -2.175054 4 H s 13 1.236180 1 N pz 12 0.876877 1 N py 6 0.730424 1 N s 37 0.709665 2 H px 28 -0.648114 1 N dyz 58 -0.623094 4 H py Vector 45 Occ=0.000000D+00 E= 3.809959D+00 MO Center= -1.2D-01, 1.2D-01, 2.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 -0.604888 3 H px 54 0.581683 4 H px 25 0.569725 1 N dxy 55 0.507667 4 H py 46 -0.449453 3 H pz 35 -0.444299 2 H py 12 0.441319 1 N py 58 -0.349309 4 H py 13 -0.336506 1 N pz 26 -0.324776 1 N dxz Vector 46 Occ=0.000000D+00 E= 3.809962D+00 MO Center= 2.6D-01, 1.1D-01, 8.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.722609 2 H pz 46 -0.639425 3 H pz 26 -0.549921 1 N dxz 55 -0.532459 4 H py 11 -0.522886 1 N px 35 0.451469 2 H py 28 0.445419 1 N dyz 39 -0.342536 2 H pz 31 0.330071 2 H s 25 -0.307411 1 N dxy Vector 47 Occ=0.000000D+00 E= 3.857998D+00 MO Center= 2.2D-01, 8.3D-02, 1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.173917 1 N py 41 -1.083038 3 H s 51 1.031852 4 H s 13 -0.808296 1 N pz 35 0.698594 2 H py 46 -0.634889 3 H pz 55 0.604478 4 H py 59 -0.576350 4 H pz 38 -0.549470 2 H py 49 0.546852 3 H pz Vector 48 Occ=0.000000D+00 E= 3.857999D+00 MO Center= -6.8D-02, 1.6D-01, 2.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.343647 1 N px 31 -1.221065 2 H s 44 0.732283 3 H px 54 0.723020 4 H px 51 0.654806 4 H s 41 0.566166 3 H s 47 -0.524566 3 H px 7 0.510491 1 N px 57 -0.509731 4 H px 36 -0.488675 2 H pz Vector 49 Occ=0.000000D+00 E= 4.034717D+00 MO Center= 3.0D-02, 4.8D-02, 6.8D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.588824 1 N s 31 -1.672409 2 H s 41 -1.672399 3 H s 51 -1.672394 4 H s 37 1.152057 2 H px 48 1.029867 3 H py 9 1.007062 1 N pz 14 1.007679 1 N s 59 0.880012 4 H pz 13 0.821246 1 N pz Vector 50 Occ=0.000000D+00 E= 4.501851D+00 MO Center= 2.2D-02, 3.6D-02, 5.1D-02, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 -1.482433 2 H s 41 -1.482409 3 H s 51 -1.482418 4 H s 14 -1.430272 1 N s 6 1.392309 1 N s 9 1.276798 1 N pz 24 1.047605 1 N dxx 8 0.905687 1 N py 27 0.904538 1 N dyy 32 0.754356 2 H s Vector 51 Occ=0.000000D+00 E= 4.907113D+00 MO Center= 2.2D-02, -4.3D-02, -7.6D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 2.630671 4 H s 41 -2.383965 3 H s 8 1.920795 1 N py 9 -1.446202 1 N pz 25 -1.360751 1 N dxy 12 1.349967 1 N py 29 -1.088900 1 N dzz 59 -1.038544 4 H pz 13 -1.016417 1 N pz 26 1.011059 1 N dxz Vector 52 Occ=0.000000D+00 E= 4.907116D+00 MO Center= -7.2D-02, -3.8D-02, -3.8D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 2.895164 2 H s 7 -2.265920 1 N px 41 -1.661237 3 H s 11 -1.592537 1 N px 24 -1.508530 1 N dxx 37 -1.264352 2 H px 51 -1.233980 4 H s 3 1.113130 1 N px 27 0.978296 1 N dyy 28 -0.713310 1 N dyz Vector 53 Occ=0.000000D+00 E= 5.091490D+00 MO Center= -5.1D-02, -7.4D-02, -1.0D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 -1.436663 4 H s 41 1.360266 3 H s 19 1.229600 1 N dxy 12 -1.163861 1 N py 29 0.898291 1 N dzz 27 -0.870377 1 N dyy 13 0.853480 1 N pz 20 -0.777427 1 N dxz 8 -0.728134 1 N py 25 -0.660898 1 N dxy Vector 54 Occ=0.000000D+00 E= 5.091492D+00 MO Center= -4.0D-02, -7.5D-02, -1.1D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.614826 2 H s 20 1.372762 1 N dxz 11 -1.360568 1 N px 26 -1.318600 1 N dxz 22 -1.020386 1 N dyz 19 0.889516 1 N dxy 25 -0.891443 1 N dxy 41 -0.873569 3 H s 7 -0.851200 1 N px 51 -0.741272 4 H s Vector 55 Occ=0.000000D+00 E= 5.217546D+00 MO Center= -9.5D-03, -1.6D-02, -2.2D-02, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.454788 1 N s 22 1.363815 1 N dyz 28 -0.906181 1 N dyz 20 0.833450 1 N dxz 19 0.591203 1 N dxy 31 -0.568943 2 H s 41 -0.568954 3 H s 51 -0.568951 4 H s 26 -0.553786 1 N dxz 59 0.486976 4 H pz Vector 56 Occ=0.000000D+00 E= 5.906081D+00 MO Center= 7.5D-02, 1.4D-01, -8.5D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.843503 1 N dyy 7 0.795471 1 N px 18 0.799327 1 N dxx 45 -0.739896 3 H py 34 0.713432 2 H px 19 0.622459 1 N dxy 8 -0.618268 1 N py 42 -0.456694 3 H s 11 -0.444008 1 N px 32 0.425508 2 H s Vector 57 Occ=0.000000D+00 E= 5.906085D+00 MO Center= -5.3D-02, -9.9D-02, 1.4D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.799464 1 N dzz 56 0.758667 4 H pz 9 0.640002 1 N pz 20 -0.641900 1 N dxz 22 -0.639503 1 N dyz 8 -0.580446 1 N py 19 0.545899 1 N dxy 7 -0.526584 1 N px 18 -0.529131 1 N dxx 52 0.509342 4 H s Vector 58 Occ=0.000000D+00 E= 1.270149D+01 MO Center= -4.2D-02, -6.8D-02, -9.6D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 7.213096 1 N s 10 4.342116 1 N s 23 -3.225544 1 N dzz 18 -3.205506 1 N dxx 21 -3.213285 1 N dyy 24 -2.363019 1 N dxx 27 -2.350932 1 N dyy 29 -2.331886 1 N dzz 2 -1.861007 1 N s 14 -0.707398 1 N s Vector 59 Occ=0.000000D+00 E= 5.011341D+01 MO Center= -4.4D-02, -7.1D-02, -1.0D-01, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.499462 1 N s 10 4.760923 1 N s 2 -4.391515 1 N s 1 2.626248 1 N s 23 -2.530152 1 N dzz 18 -2.509792 1 N dxx 21 -2.517696 1 N dyy 24 -2.426470 1 N dxx 27 -2.414161 1 N dyy 29 -2.394764 1 N dzz center of mass -------------- x = -0.02900048 y = -0.04746099 z = -0.06690477 moments of inertia (a.u.) ------------------ 6.431075691928 0.637654204554 0.898927879223 0.637654204554 7.084886940498 1.470994818551 0.898927879223 1.470994818551 8.115196248518 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 1 1 0 0 0.208306 0.103490 0.103490 0.001327 1 0 1 0 0.340876 0.169371 0.169371 0.002133 1 0 0 1 0.480552 0.238755 0.238755 0.003042 2 2 0 0 -5.006225 -4.667944 -4.667944 4.329664 2 1 1 0 -0.434651 0.116043 0.116043 -0.666738 2 1 0 1 -0.612747 0.163591 0.163591 -0.939928 2 0 2 0 -5.451888 -4.548960 -4.548960 3.646032 2 0 1 1 -1.002699 0.267695 0.267695 -1.538089 2 0 0 2 -6.154188 -4.361459 -4.361459 2.568729 Saving state for dft with suffix hess /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-116750.movecs initial hessian zero matrix atom: 1 xyz: 1(+) wall time: 10.7 date: Sat Feb 6 19:29:15 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 10.8 Time prior to 1st pass: 10.8 Total DFT energy = -56.586837320329 One electron energy = -99.664353939227 Coulomb energy = 39.159654737014 Exchange-Corr. energy = -8.029282045781 Nuclear repulsion energy = 11.947143927665 Numeric. integr. density = 9.999999217832 Total iterative time = 2.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 N -0.061257 -0.116611 -0.164389 0.005787 -0.001193 -0.001682 2 H 1.842168 -0.069926 -0.098568 0.000000 0.000000 0.000000 3 H -0.671019 1.699434 -0.264248 0.000000 0.000000 0.000000 4 H -0.671023 -0.811098 1.516582 0.000000 0.000000 0.000000 atom: 1 xyz: 1(-) wall time: 14.7 date: Sat Feb 6 19:29:19 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 14.7 Time prior to 1st pass: 14.7 Total DFT energy = -56.586832771322 One electron energy = -99.635694997697 Coulomb energy = 39.143356277819 Exchange-Corr. energy = -8.027407282279 Nuclear repulsion energy = 11.932913230835 Numeric. integr. density = 9.999999003415 Total iterative time = 2.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 N -0.081257 -0.116611 -0.164389 -0.006115 0.000363 0.000512 2 H 1.842168 -0.069926 -0.098568 0.000000 0.000000 0.000000 3 H -0.671019 1.699434 -0.264248 0.000000 0.000000 0.000000 4 H -0.671023 -0.811098 1.516582 0.000000 0.000000 0.000000 atom: 1 xyz: 2(+) wall time: 18.6 date: Sat Feb 6 19:29:23 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 18.7 Time prior to 1st pass: 18.7 Total DFT energy = -56.586843064085 One electron energy = -99.672396861191 Coulomb energy = 39.163642494962 Exchange-Corr. energy = -8.029735755161 Nuclear repulsion energy = 11.951647057305 Numeric. integr. density = 9.999999713365 Total iterative time = 2.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 N -0.071257 -0.106611 -0.164389 -0.001076 0.004809 -0.002388 2 H 1.842168 -0.069926 -0.098568 0.000000 0.000000 0.000000 3 H -0.671019 1.699434 -0.264248 0.000000 0.000000 0.000000 4 H -0.671023 -0.811098 1.516582 0.000000 0.000000 0.000000 atom: 1 xyz: 2(-) wall time: 22.6 date: Sat Feb 6 19:29:27 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 22.6 Time prior to 1st pass: 22.6 Total DFT energy = -56.586835230141 One electron energy = -99.627576985772 Coulomb energy = 39.139328181608 Exchange-Corr. energy = -8.026947771237 Nuclear repulsion energy = 11.928361345259 Numeric. integr. density = 9.999999758233 Total iterative time = 2.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 N -0.071257 -0.126611 -0.164389 0.000481 -0.005498 0.001202 2 H 1.842168 -0.069926 -0.098568 0.000000 0.000000 0.000000 3 H -0.671019 1.699434 -0.264248 0.000000 0.000000 0.000000 4 H -0.671023 -0.811098 1.516582 0.000000 0.000000 0.000000 atom: 1 xyz: 3(+) wall time: 26.5 date: Sat Feb 6 19:29:31 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 26.6 Time prior to 1st pass: 26.6 Total DFT energy = -56.586851028792 One electron energy = -99.680481794323 Coulomb energy = 39.167415635997 Exchange-Corr. energy = -8.030163718130 Nuclear repulsion energy = 11.956378847664 Numeric. integr. density = 9.999998994977 Total iterative time = 2.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 N -0.071257 -0.116611 -0.154389 -0.001383 -0.002252 0.003351 2 H 1.842168 -0.069926 -0.098568 0.000000 0.000000 0.000000 3 H -0.671019 1.699434 -0.264248 0.000000 0.000000 0.000000 4 H -0.671023 -0.811098 1.516582 0.000000 0.000000 0.000000 atom: 1 xyz: 3(-) wall time: 31.1 date: Sat Feb 6 19:29:35 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 31.1 Time prior to 1st pass: 31.1 Total DFT energy = -56.586839532021 One electron energy = -99.619364656901 Coulomb energy = 39.135480955688 Exchange-Corr. energy = -8.026508556189 Nuclear repulsion energy = 11.923552725381 Numeric. integr. density = 9.999998726910 Total iterative time = 2.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 N -0.071257 -0.116611 -0.174389 0.000808 0.001332 -0.004434 2 H 1.842168 -0.069926 -0.098568 0.000000 0.000000 0.000000 3 H -0.671019 1.699434 -0.264248 0.000000 0.000000 0.000000 4 H -0.671023 -0.811098 1.516582 0.000000 0.000000 0.000000 atom: 2 xyz: 1(+) wall time: 35.6 date: Sat Feb 6 19:29:40 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 35.6 Time prior to 1st pass: 35.6 Total DFT energy = -56.586842531401 One electron energy = -99.612095493184 Coulomb energy = 39.131934989737 Exchange-Corr. energy = -8.025991679534 Nuclear repulsion energy = 11.919309651580 Numeric. integr. density = 9.999999010357 Total iterative time = 2.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 N -0.071257 -0.116611 -0.164389 -0.004442 -0.000372 -0.000522 2 H 1.852168 -0.069926 -0.098568 0.004442 0.000170 0.000239 3 H -0.671019 1.699434 -0.264248 0.000000 0.000000 0.000000 4 H -0.671023 -0.811098 1.516582 0.000000 0.000000 0.000000 atom: 2 xyz: 1(-) wall time: 39.6 date: Sat Feb 6 19:29:44 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 39.6 Time prior to 1st pass: 39.6 Total DFT energy = -56.586841829743 One electron energy = -99.688252060361 Coulomb energy = 39.171230278344 Exchange-Corr. energy = -8.030715081937 Nuclear repulsion energy = 11.960895034211 Numeric. integr. density = 9.999999270274 Total iterative time = 2.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 N -0.071257 -0.116611 -0.164389 0.004078 -0.000464 -0.000653 2 H 1.832168 -0.069926 -0.098568 -0.004613 0.000144 0.000203 3 H -0.671019 1.699434 -0.264248 0.000000 0.000000 0.000000 4 H -0.671023 -0.811098 1.516582 0.000000 0.000000 0.000000 atom: 2 xyz: 2(+) wall time: 43.5 date: Sat Feb 6 19:29:48 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 43.6 Time prior to 1st pass: 43.6 Total DFT energy = -56.586860727671 One electron energy = -99.650121003878 Coulomb energy = 39.151828215488 Exchange-Corr. energy = -8.028403647126 Nuclear repulsion energy = 11.939835707845 Numeric. integr. density = 9.999998529395 Total iterative time = 1.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 N -0.071257 -0.116611 -0.164389 -0.000535 -0.000870 -0.000367 2 H 1.842168 -0.059926 -0.098568 0.000014 0.000622 0.000042 3 H -0.671019 1.699434 -0.264248 0.000000 0.000000 0.000000 4 H -0.671023 -0.811098 1.516582 0.000000 0.000000 0.000000 atom: 2 xyz: 2(-) wall time: 46.9 date: Sat Feb 6 19:29:51 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 47.0 Time prior to 1st pass: 47.0 Total DFT energy = -56.586863927047 One electron energy = -99.649830862566 Coulomb energy = 39.151184279132 Exchange-Corr. energy = -8.028278336021 Nuclear repulsion energy = 11.940060992408 Numeric. integr. density = 9.999998559466 Total iterative time = 1.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 N -0.071257 -0.116611 -0.164389 0.000004 0.000029 -0.000807 2 H 1.842168 -0.079926 -0.098568 -0.000014 -0.000303 0.000406 3 H -0.671019 1.699434 -0.264248 0.000000 0.000000 0.000000 4 H -0.671023 -0.811098 1.516582 0.000000 0.000000 0.000000 atom: 2 xyz: 3(+) wall time: 50.4 date: Sat Feb 6 19:29:55 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 50.4 Time prior to 1st pass: 50.4 Total DFT energy = -56.586860843273 One electron energy = -99.650181028420 Coulomb energy = 39.151960842287 Exchange-Corr. energy = -8.028429652812 Nuclear repulsion energy = 11.939788995672 Numeric. integr. density = 9.999998969129 Total iterative time = 1.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 N -0.071257 -0.116611 -0.164389 -0.000645 -0.000201 -0.000887 2 H 1.842168 -0.069926 -0.088568 0.000020 -0.000023 0.000560 3 H -0.671019 1.699434 -0.264248 0.000000 0.000000 0.000000 4 H -0.671023 -0.811098 1.516582 0.000000 0.000000 0.000000 atom: 2 xyz: 3(-) wall time: 53.8 date: Sat Feb 6 19:29:58 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 53.8 Time prior to 1st pass: 53.8 Total DFT energy = -56.586865333982 One electron energy = -99.649774790365 Coulomb energy = 39.151056049450 Exchange-Corr. energy = -8.028253339747 Nuclear repulsion energy = 11.940106746680 Numeric. integr. density = 9.999998971542 Total iterative time = 1.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 N -0.071257 -0.116611 -0.164389 0.000115 -0.000642 -0.000296 2 H 1.842168 -0.069926 -0.108568 -0.000019 0.000341 -0.000110 3 H -0.671019 1.699434 -0.264248 0.000000 0.000000 0.000000 4 H -0.671023 -0.811098 1.516582 0.000000 0.000000 0.000000 atom: 3 xyz: 1(+) wall time: 57.3 date: Sat Feb 6 19:30:02 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 57.3 Time prior to 1st pass: 57.3 Total DFT energy = -56.586858674176 One electron energy = -99.659609710201 Coulomb energy = 39.154698205634 Exchange-Corr. energy = -8.028750154313 Nuclear repulsion energy = 11.946802984703 Numeric. integr. density = 9.999999205490 Total iterative time = 1.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 N -0.071257 -0.116611 -0.164389 -0.001091 0.000558 -0.000509 2 H 1.842168 -0.069926 -0.098568 -0.000148 0.000585 0.000194 3 H -0.661019 1.699434 -0.264248 0.001061 -0.001203 0.000189 4 H -0.671023 -0.811098 1.516582 0.000000 0.000000 0.000000 atom: 3 xyz: 1(-) wall time: 60.7 date: Sat Feb 6 19:30:05 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 60.7 Time prior to 1st pass: 60.7 Total DFT energy = -56.586861269908 One electron energy = -99.640350470644 Coulomb energy = 39.148293536351 Exchange-Corr. energy = -8.027930055931 Nuclear repulsion energy = 11.933125720317 Numeric. integr. density = 9.999999061102 Total iterative time = 1.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 N -0.071257 -0.116611 -0.164389 0.000592 -0.001395 -0.000673 2 H 1.842168 -0.069926 -0.098568 0.000128 -0.000265 0.000256 3 H -0.681019 1.699434 -0.264248 -0.000808 0.001318 0.000280 4 H -0.671023 -0.811098 1.516582 0.000000 0.000000 0.000000 atom: 3 xyz: 2(+) wall time: 64.1 date: Sat Feb 6 19:30:08 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 64.2 Time prior to 1st pass: 64.2 Total DFT energy = -56.586844054740 One electron energy = -99.614231342082 Coulomb energy = 39.132997175777 Exchange-Corr. energy = -8.026129575059 Nuclear repulsion energy = 11.920519686624 Numeric. integr. density = 9.999998472819 Total iterative time = 2.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 N -0.071257 -0.116611 -0.164389 0.000988 -0.004241 -0.000121 2 H 1.842168 -0.069926 -0.098568 -0.000059 0.000152 0.000191 3 H -0.671019 1.709434 -0.264248 -0.001110 0.004044 -0.000149 4 H -0.671023 -0.811098 1.516582 0.000000 0.000000 0.000000 atom: 3 xyz: 2(-) wall time: 68.1 date: Sat Feb 6 19:30:12 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 68.2 Time prior to 1st pass: 68.2 Total DFT energy = -56.586844786826 One electron energy = -99.686064669637 Coulomb energy = 39.170141178507 Exchange-Corr. energy = -8.030573215291 Nuclear repulsion energy = 11.959651919594 Numeric. integr. density = 9.999998643235 Total iterative time = 2.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 N -0.071257 -0.116611 -0.164389 -0.001556 0.003531 -0.001067 2 H 1.842168 -0.069926 -0.098568 0.000044 0.000159 0.000255 3 H -0.671019 1.689434 -0.264248 0.001427 -0.004049 0.000628 4 H -0.671023 -0.811098 1.516582 0.000000 0.000000 0.000000 atom: 3 xyz: 3(+) wall time: 72.1 date: Sat Feb 6 19:30:16 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 72.1 Time prior to 1st pass: 72.1 Total DFT energy = -56.586860737866 One electron energy = -99.652555212929 Coulomb energy = 39.152591861486 Exchange-Corr. energy = -8.028508408004 Nuclear repulsion energy = 11.941611021581 Numeric. integr. density = 9.999999007082 Total iterative time = 1.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 N -0.071257 -0.116611 -0.164389 -0.000049 -0.000400 -0.000857 2 H 1.842168 -0.069926 -0.098568 -0.000035 0.000155 0.000199 3 H -0.671019 1.699434 -0.254248 0.000085 -0.000321 0.000574 4 H -0.671023 -0.811098 1.516582 0.000000 0.000000 0.000000 atom: 3 xyz: 3(-) wall time: 75.5 date: Sat Feb 6 19:30:20 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 75.6 Time prior to 1st pass: 75.6 Total DFT energy = -56.586865394771 One electron energy = -99.647404974960 Coulomb energy = 39.150428859912 Exchange-Corr. energy = -8.028175071071 Nuclear repulsion energy = 11.938285791348 Numeric. integr. density = 9.999998936766 Total iterative time = 1.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 N -0.071257 -0.116611 -0.164389 -0.000461 -0.000460 -0.000320 2 H 1.842168 -0.069926 -0.098568 0.000018 0.000162 0.000248 3 H -0.671019 1.699434 -0.274248 0.000175 0.000461 -0.000109 4 H -0.671023 -0.811098 1.516582 0.000000 0.000000 0.000000 atom: 4 xyz: 1(+) wall time: 79.0 date: Sat Feb 6 19:30:23 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 79.0 Time prior to 1st pass: 79.0 Total DFT energy = -56.586858669076 One electron energy = -99.659609858326 Coulomb energy = 39.154698290838 Exchange-Corr. energy = -8.028750164926 Nuclear repulsion energy = 11.946803063338 Numeric. integr. density = 9.999999205484 Total iterative time = 1.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 N -0.071257 -0.116611 -0.164389 -0.001091 -0.000666 0.000359 2 H 1.842168 -0.069926 -0.098568 -0.000148 -0.000010 0.000616 3 H -0.671019 1.699434 -0.264248 0.000177 0.000100 0.000098 4 H -0.661023 -0.811098 1.516582 0.001062 0.000576 -0.001074 atom: 4 xyz: 1(-) wall time: 82.4 date: Sat Feb 6 19:30:27 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 82.5 Time prior to 1st pass: 82.5 Total DFT energy = -56.586861274967 One electron energy = -99.640350382618 Coulomb energy = 39.148293519157 Exchange-Corr. energy = -8.027930053430 Nuclear repulsion energy = 11.933125641923 Numeric. integr. density = 9.999999060785 Total iterative time = 1.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 N -0.071257 -0.116611 -0.164389 0.000592 -0.000176 -0.001538 2 H 1.842168 -0.069926 -0.098568 0.000128 0.000330 -0.000166 3 H -0.671019 1.699434 -0.264248 0.000087 0.000017 0.000368 4 H -0.681023 -0.811098 1.516582 -0.000807 -0.000171 0.001336 atom: 4 xyz: 2(+) wall time: 85.8 date: Sat Feb 6 19:30:30 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 85.9 Time prior to 1st pass: 85.9 Total DFT energy = -56.586857509084 One electron energy = -99.661424606295 Coulomb energy = 39.155408175535 Exchange-Corr. energy = -8.028846621035 Nuclear repulsion energy = 11.948005542710 Numeric. integr. density = 9.999998599788 Total iterative time = 1.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 N -0.071257 -0.116611 -0.164389 -0.000471 -0.001224 0.000507 2 H 1.842168 -0.069926 -0.098568 -0.000024 0.000147 0.000217 3 H -0.671019 1.699434 -0.264248 -0.000010 -0.000105 0.000599 4 H -0.671023 -0.801098 1.516582 0.000505 0.001182 -0.001323 atom: 4 xyz: 2(-) wall time: 89.3 date: Sat Feb 6 19:30:34 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 89.4 Time prior to 1st pass: 89.4 Total DFT energy = -56.586861508943 One electron energy = -99.638551774852 Coulomb energy = 39.147591094707 Exchange-Corr. energy = -8.027834566020 Nuclear repulsion energy = 11.931933737222 Numeric. integr. density = 9.999998500783 Total iterative time = 1.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 N -0.071257 -0.116611 -0.164389 -0.000038 0.000400 -0.001680 2 H 1.842168 -0.069926 -0.098568 0.000007 0.000171 0.000231 3 H -0.671019 1.699434 -0.264248 0.000273 0.000221 -0.000128 4 H -0.671023 -0.821098 1.516582 -0.000242 -0.000791 0.001578 atom: 4 xyz: 3(+) wall time: 92.8 date: Sat Feb 6 19:30:37 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 92.8 Time prior to 1st pass: 92.8 Total DFT energy = -56.586846610095 One electron energy = -99.617124698245 Coulomb energy = 39.134445221946 Exchange-Corr. energy = -8.026314900173 Nuclear repulsion energy = 11.922147766378 Numeric. integr. density = 9.999998850682 Total iterative time = 2.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 N -0.071257 -0.116611 -0.164389 0.000989 0.001101 -0.003880 2 H 1.842168 -0.069926 -0.098568 -0.000064 0.000124 0.000208 3 H -0.671019 1.699434 -0.264248 0.000133 0.000006 0.000185 4 H -0.671023 -0.811098 1.526582 -0.001058 -0.001231 0.003487 atom: 4 xyz: 3(-) wall time: 96.7 date: Sat Feb 6 19:30:41 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 96.8 Time prior to 1st pass: 96.8 Total DFT energy = -56.586848957601 One electron energy = -99.683107217000 Coulomb energy = 39.168660566847 Exchange-Corr. energy = -8.030383675333 Nuclear repulsion energy = 11.957981367885 Numeric. integr. density = 9.999999110385 Total iterative time = 2.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 N -0.071257 -0.116611 -0.164389 -0.001549 -0.001993 0.002788 2 H 1.842168 -0.069926 -0.098568 0.000050 0.000194 0.000242 3 H -0.671019 1.699434 -0.264248 0.000131 0.000112 0.000282 4 H -0.671023 -0.811098 1.506582 0.001368 0.001687 -0.003312 finite difference hessian delta = 1.0000000000000000E-002 1 2 3 4 5 6 7 8 1 0.5951 -0.0778 -0.1096 -0.4260 -0.0269 -0.0380 -0.0841 0.1272 2 -0.0778 0.5153 -0.1794 0.0046 -0.0449 0.0220 0.0976 -0.3886 3 -0.1096 -0.1794 0.3892 0.0065 0.0220 -0.0295 0.0082 0.0473 4 -0.4260 0.0046 0.0065 0.4528 0.0014 0.0019 -0.0138 -0.0051 5 -0.0269 -0.0449 0.0220 0.0014 0.0462 -0.0182 0.0425 -0.0003 6 -0.0380 0.0220 -0.0295 0.0019 -0.0182 0.0335 -0.0031 -0.0032 7 -0.0841 0.0976 0.0082 -0.0138 0.0425 -0.0031 0.0934 -0.1264 8 0.1272 -0.3886 0.0473 -0.0051 -0.0003 -0.0032 -0.1264 0.4046 9 0.0206 0.0030 -0.0268 -0.0027 -0.0003 -0.0024 -0.0045 -0.0390 10 -0.0841 -0.0245 0.0949 -0.0138 -0.0170 0.0391 0.0045 0.0041 11 -0.0217 -0.0812 0.1094 -0.0015 -0.0012 -0.0007 -0.0142 -0.0163 12 0.1269 0.1547 -0.3334 -0.0057 -0.0035 -0.0017 0.0001 -0.0053 9 10 11 12 1 0.0206 -0.0841 -0.0217 0.1269 2 0.0030 -0.0245 -0.0812 0.1547 3 -0.0268 0.0949 0.1094 -0.3334 4 -0.0027 -0.0138 -0.0015 -0.0057 5 -0.0003 -0.0170 -0.0012 -0.0035 6 -0.0024 0.0391 -0.0007 -0.0017 7 -0.0045 0.0045 -0.0142 0.0001 8 -0.0390 0.0041 -0.0163 -0.0053 9 0.0342 -0.0135 0.0363 -0.0048 10 -0.0135 0.0934 0.0374 -0.1209 11 0.0363 0.0374 0.0987 -0.1455 12 -0.0048 -0.1209 -0.1455 0.3399 finite difference derivative dipole; delta = 1.0000000000000000E-002 X vector of derivative dipole (au) [debye/angstrom] d_dipole_x/ = -0.4038 [ -1.9395] d_dipole_x/ = -0.0376 [ -0.1805] d_dipole_x/ = -0.0539 [ -0.2589] d_dipole_x/ = 0.0251 [ 0.1206] d_dipole_x/ = -0.0422 [ -0.2029] d_dipole_x/ = -0.0593 [ -0.2846] d_dipole_x/ = 0.1873 [ 0.8995] d_dipole_x/ = 0.0394 [ 0.1891] d_dipole_x/ = 0.0576 [ 0.2768] d_dipole_x/ = 0.1873 [ 0.8995] d_dipole_x/ = 0.0359 [ 0.1726] d_dipole_x/ = 0.0557 [ 0.2675] Y vector of derivative dipole (au) [debye/angstrom] d_dipole_y/ = -0.0378 [ -0.1814] d_dipole_y/ = -0.4424 [ -2.1249] d_dipole_y/ = -0.0882 [ -0.4237] d_dipole_y/ = -0.0278 [ -0.1336] d_dipole_y/ = 0.1956 [ 0.9393] d_dipole_y/ = 0.0423 [ 0.2030] d_dipole_y/ = 0.0374 [ 0.1795] d_dipole_y/ = 0.0196 [ 0.0943] d_dipole_y/ = -0.0248 [ -0.1190] d_dipole_y/ = 0.0349 [ 0.1678] d_dipole_y/ = 0.2226 [ 1.0692] d_dipole_y/ = 0.0669 [ 0.3214] Z vector of derivative dipole (au) [debye/angstrom] d_dipole_z/ = -0.0532 [ -0.2557] d_dipole_z/ = -0.0867 [ -0.4165] d_dipole_z/ = -0.4999 [ -2.4013] d_dipole_z/ = -0.0392 [ -0.1884] d_dipole_z/ = 0.0420 [ 0.2019] d_dipole_z/ = 0.2255 [ 1.0830] d_dipole_z/ = 0.0501 [ 0.2407] d_dipole_z/ = -0.0053 [ -0.0254] d_dipole_z/ = 0.2424 [ 1.1645] d_dipole_z/ = 0.0518 [ 0.2490] d_dipole_z/ = 0.0587 [ 0.2821] d_dipole_z/ = 0.0344 [ 0.1652] triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-116750.hess derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-116750.fd_ddipole Deleting state for dft with suffix hess /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-116750.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 -------------------------------------------------------------------------- N 1 -7.1257039D-02 -1.1661090D-01 -1.6438896D-01 1.4003070D+01 H 2 1.8421678D+00 -6.9926452D-02 -9.8568416D-02 1.0078250D+00 H 3 -6.7101880D-01 1.6994340D+00 -2.6424844D-01 1.0078250D+00 H 4 -6.7102318D-01 -8.1109774D-01 1.5165817D+00 1.0078250D+00 -------------------------------------------------------------------------- ---------------------------------------------------- MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu) ---------------------------------------------------- 1 2 3 4 5 6 7 8 9 10 ----- ----- ----- ----- ----- 1 4.24977D+01 2 -5.55886D+00 3.68009D+01 3 -7.82806D+00 -1.28085D+01 2.77974D+01 4 -1.13396D+02 1.23486D+00 1.74109D+00 4.49249D+02 5 -7.17021D+00 -1.19640D+01 5.85441D+00 1.34140D+00 4.58810D+01 6 -1.01079D+01 5.86584D+00 -7.85595D+00 1.86774D+00 -1.80592D+01 3.32452D+01 7 -2.23958D+01 2.59896D+01 2.19003D+00 -1.36904D+01 4.21852D+01 -3.09395D+00 9.27081D+01 8 3.38559D+01 -1.03434D+02 1.25957D+01 -5.09738D+00 -3.42546D-01 -3.16689D+00 -1.25466D+02 4.01495D+02 9 5.48689D+00 7.98138D-01 -7.14484D+00 -2.63578D+00 -3.12131D-01 -2.42504D+00 -4.50116D+00 -3.86646D+01 3.38931D+01 10 -2.23959D+01 -6.52349D+00 2.52532D+01 -1.36909D+01 -1.68632D+01 3.87920D+01 4.46298D+00 4.11092D+00 -1.33784D+01 9.27089D+01 11 -5.76934D+00 -2.16054D+01 2.91089D+01 -1.50063D+00 -1.21574D+00 -6.81924D-01 -1.40541D+01 -1.61379D+01 3.60602D+01 3.70643D+01 12 3.37786D+01 4.11719D+01 -8.87536D+01 -5.65254D+00 -3.44126D+00 -1.66455D+00 6.52051D-02 -5.24195D+00 -4.79393D+00 -1.19934D+02 11 12 ----- ----- ----- ----- ----- 11 9.78881D+01 12 -1.44334D+02 3.37288D+02 ------------------------------------------------- NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES ------------------------------------------------- (Frequencies expressed in cm-1) 1 2 3 4 5 6 Frequency -53.48 -30.83 18.62 51.44 87.64 101.55 1 -0.07721 0.09078 0.20959 -0.03672 -0.03994 0.00121 2 -0.08290 0.18942 -0.10154 0.08591 -0.00815 0.00581 3 0.19885 0.11594 0.02516 -0.04130 0.06628 0.00744 4 -0.07858 0.08925 0.20849 -0.02773 -0.01720 -0.02188 5 0.15299 0.16254 0.02565 0.29300 -0.59366 0.15061 6 0.06492 0.19413 -0.03280 -0.45992 -0.17359 0.53808 7 -0.30411 0.12292 0.08226 -0.26691 0.49043 -0.12681 8 -0.16339 0.19718 -0.13791 0.03766 0.18943 -0.01868 9 0.08772 0.06003 0.12505 0.44976 0.47870 0.34943 10 0.12147 0.01183 0.30966 0.41798 -0.02938 -0.39477 11 -0.01373 0.22790 -0.21713 -0.31234 -0.13612 -0.51295 12 0.29814 0.10337 0.01304 -0.04365 0.01740 -0.34755 7 8 9 10 11 12 Frequency 1054.03 1675.21 1676.94 3481.18 3592.36 3595.23 1 0.03558 0.05976 0.01472 -0.01181 -0.02701 -0.06643 2 0.05836 -0.02483 0.04885 -0.01997 -0.05202 0.03679 3 0.08199 -0.00832 -0.04114 -0.02845 0.04840 0.00249 4 0.01159 0.04462 0.01100 0.56420 0.29570 0.72462 5 -0.30561 -0.00946 -0.62180 -0.01184 -0.01191 0.01985 6 -0.43063 -0.31787 0.36158 -0.01702 0.01944 0.01339 7 -0.25246 -0.33553 -0.52200 -0.19950 -0.16793 0.18230 8 -0.11879 -0.11107 -0.13925 0.52982 0.45138 -0.58283 9 -0.44682 0.44207 0.09798 -0.06800 -0.02074 0.04511 10 -0.25254 -0.53899 0.30707 -0.20156 0.24619 0.01504 11 -0.38314 0.46798 0.08780 -0.24132 0.28177 0.05113 12 -0.25860 -0.01001 0.10757 0.48038 -0.67202 -0.09258 ---------------------------------------------------------------------------- Normal Eigenvalue || Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- 1 -53.476 || -0.039 0.294 -0.198 2 -30.826 || -0.076 0.024 0.025 3 18.620 || -0.038 -0.032 0.046 4 51.441 || 0.336 -0.349 0.106 5 87.637 || 0.794 -0.690 0.178 6 101.549 || -0.749 -0.555 0.673 7 1054.031 || 0.650 1.080 1.552 8 1675.206 || -0.619 0.249 0.094 9 1676.944 || -0.151 -0.540 0.450 10 3481.181 || -0.083 -0.149 -0.227 11 3592.360 || -0.101 -0.190 0.171 12 3595.229 || 0.265 -0.143 -0.008 ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- Normal Eigenvalue || Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- 1 -53.476 || 0.005531 0.128 5.392 1.900 2 -30.826 || 0.000300 0.007 0.293 0.103 3 18.620 || 0.000199 0.005 0.194 0.068 4 51.441 || 0.010664 0.246 10.395 3.663 5 87.637 || 0.049316 1.138 48.075 16.939 6 101.549 || 0.057296 1.322 55.855 19.681 7 1054.031 || 0.173326 3.999 168.967 59.536 8 1675.206 || 0.019665 0.454 19.171 6.755 9 1676.944 || 0.022372 0.516 21.809 7.685 10 3481.181 || 0.003491 0.081 3.403 1.199 11 3592.360 || 0.003266 0.075 3.184 1.122 12 3595.229 || 0.003930 0.091 3.831 1.350 ---------------------------------------------------------------------------- Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- Projected Nuclear Hessian trans-rot subspace norm:1.9932D-33 (should be close to zero!) -------------------------------------------------------- MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu) -------------------------------------------------------- 1 2 3 4 5 6 7 8 9 10 ----- ----- ----- ----- ----- 1 4.24685D+01 2 -5.56145D+00 3.67834D+01 3 -7.82875D+00 -1.28135D+01 2.78203D+01 4 -1.13413D+02 1.28095D+00 1.75988D+00 4.49548D+02 5 -7.18893D+00 -1.20128D+01 5.93716D+00 1.27124D+00 4.59736D+01 6 -1.01173D+01 5.95613D+00 -7.83846D+00 1.74938D+00 -1.81929D+01 3.31931D+01 7 -2.24577D+01 2.60865D+01 2.08596D+00 -1.33600D+01 4.23624D+01 -2.99232D+00 9.27384D+01 8 3.38200D+01 -1.03435D+02 1.26216D+01 -4.96005D+00 -1.35736D-02 -3.40882D+00 -1.25531D+02 4.01509D+02 9 5.57482D+00 7.48753D-01 -7.16496D+00 -2.82765D+00 -3.36833D-01 -2.45991D+00 -4.58411D+00 -3.86518D+01 3.38796D+01 10 -2.24314D+01 -6.63713D+00 2.53359D+01 -1.34402D+01 -1.68368D+01 3.89553D+01 4.33280D+00 4.42672D+00 -1.33684D+01 9.27209D+01 11 -5.90065D+00 -2.16628D+01 2.92038D+01 -1.08596D+00 -1.18233D+00 -5.99858D-01 -1.40694D+01 -1.59396D+01 3.61976D+01 3.71501D+01 12 3.37242D+01 4.10577D+01 -8.86971D+01 -5.48172D+00 -3.60112D+00 -1.51522D+00 -1.98991D-01 -4.98665D+00 -4.71226D+00 -1.20027D+02 11 12 ----- ----- ----- ----- ----- 11 9.78702D+01 12 -1.44455D+02 3.36847D+02 center of mass -------------- x = -0.02900048 y = -0.04746099 z = -0.06690477 moments of inertia (a.u.) ------------------ 6.431075691928 0.637654204554 0.898927879223 0.637654204554 7.084886940498 1.470994818551 0.898927879223 1.470994818551 8.115196248518 Rotational Constants -------------------- A= 9.964591 cm-1 ( 14.336504 K) B= 9.964524 cm-1 ( 14.336407 K) C= 6.304806 cm-1 ( 9.071007 K) Temperature = 298.15K frequency scaling parameter = 1.0000 Zero-Point correction to Energy = 21.546 kcal/mol ( 0.034336 au) Thermal correction to Energy = 23.345 kcal/mol ( 0.037202 au) Thermal correction to Enthalpy = 23.937 kcal/mol ( 0.038146 au) Total Entropy = 48.124 cal/mol-K - Translational = 34.425 cal/mol-K (mol. weight = 17.0265) - Rotational = 13.613 cal/mol-K (symmetry # = 1) - Vibrational = 0.086 cal/mol-K Cv (constant volume heat capacity) = 6.359 cal/mol-K - Translational = 2.979 cal/mol-K - Rotational = 2.979 cal/mol-K - Vibrational = 0.400 cal/mol-K ------------------------------------------------- NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES ------------------------------------------------- (Projected Frequencies expressed in cm-1) 1 2 3 4 5 6 P.Frequency -0.00 -0.00 0.00 0.00 0.00 0.00 1 -0.00369 0.24593 -0.00001 0.02306 -0.00387 -0.00725 2 0.03209 0.00196 -0.00808 0.00348 0.24389 -0.00216 3 -0.02024 -0.01712 0.00845 0.19487 -0.00299 0.14512 4 -0.02293 0.23944 -0.02535 0.02154 -0.00074 -0.00394 5 0.69736 0.09182 0.02504 0.07775 0.09648 0.00172 6 0.06728 0.10784 0.72175 0.18648 0.01046 0.04619 7 -0.62900 0.16498 0.00120 -0.03065 0.13171 -0.03397 8 -0.17829 -0.02352 -0.01287 -0.04080 0.29624 0.01843 9 -0.09060 0.00569 -0.08589 -0.28781 0.13474 0.68015 10 0.15936 0.17097 -0.61005 0.04018 -0.06416 0.09894 11 -0.13654 -0.08380 -0.13860 0.43130 0.15817 -0.47186 12 -0.03173 -0.07930 -0.26313 0.37773 -0.05992 -0.01104 7 8 9 10 11 12 P.Frequency 1054.79 1675.60 1679.47 3481.41 3591.89 3595.91 1 0.03554 0.05888 0.01756 -0.01160 -0.01935 -0.06906 2 0.05810 -0.02728 0.04725 -0.01975 -0.05596 0.03064 3 0.08183 -0.00622 -0.04120 -0.02867 0.04772 0.00790 4 0.01198 0.04427 0.01332 0.56202 0.21408 0.75450 5 -0.30529 0.02048 -0.62229 -0.01178 -0.01354 0.01802 6 -0.43012 -0.33575 0.34577 -0.01756 0.01728 0.01560 7 -0.25290 -0.30942 -0.53754 -0.19871 -0.18814 0.16246 8 -0.11871 -0.10417 -0.14460 0.52843 0.51720 -0.52666 9 -0.44744 0.43753 0.11965 -0.06811 -0.02609 0.04192 10 -0.25290 -0.55294 0.28026 -0.20220 0.24286 0.04262 11 -0.38326 0.46269 0.11043 -0.24219 0.27384 0.08286 12 -0.25941 -0.01529 0.10701 0.48404 -0.65424 -0.16734 ---------------------------------------------------------------------------- Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- 1 -0.000 || -0.670 0.364 -0.002 2 -0.000 || -0.230 -0.025 0.120 3 0.000 || -0.882 -0.139 0.441 4 0.000 || -0.065 0.628 -0.409 5 0.000 || 0.107 -0.249 0.137 6 0.000 || 0.129 -0.621 0.378 7 1054.790 || 0.652 1.079 1.552 8 1675.601 || -0.609 0.275 0.071 9 1679.474 || -0.180 -0.527 0.453 10 3481.408 || -0.083 -0.149 -0.226 11 3591.889 || -0.071 -0.206 0.170 12 3595.912 || 0.275 -0.120 -0.028 ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- Normal Eigenvalue || Projected Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- 1 -0.000 || 0.025219 0.582 24.584 8.662 2 -0.000 || 0.002943 0.068 2.869 1.011 3 0.000 || 0.043009 0.992 41.927 14.773 4 0.000 || 0.024537 0.566 23.920 8.428 5 0.000 || 0.003997 0.092 3.897 1.373 6 0.000 || 0.023632 0.545 23.038 8.117 7 1054.790 || 0.173345 3.999 168.985 59.542 8 1675.601 || 0.019588 0.452 19.095 6.728 9 1679.474 || 0.022359 0.516 21.797 7.680 10 3481.408 || 0.003479 0.080 3.392 1.195 11 3591.889 || 0.003305 0.076 3.221 1.135 12 3595.912 || 0.003945 0.091 3.846 1.355 ---------------------------------------------------------------------------- vib:animation F Task times cpu: 90.7s wall: 91.2s NWChem Input Module ------------------- NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d solvent parameters solvname_short: h2o solvname_long: water dielec: 78.4000 dielecinf: 1.7769 aqueous SMD model solvent descriptors dielec: 78.4000 sola: 0.8200 --------------- -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 7.000 1.890 2 1.000 1.200 3 1.000 1.200 4 1.000 1.200 solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 -0.07125704 -0.11661090 -0.16438896 1.890 2 1.84216780 -0.06992645 -0.09856842 1.200 3 -0.67101880 1.69943396 -0.26424844 1.200 4 -0.67102318 -0.81109774 1.51658168 1.200 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 101, 0 ) 0 2 ( 42, 0 ) 0 3 ( 45, 0 ) 0 4 ( 43, 0 ) 0 number of -cosmo- surface points = 231 molecular surface = 46.473 angstrom**2 molecular volume = 25.925 angstrom**3 ...... end of -cosmo- initialization ...... G(SMD-CDS) energy (kcal/mol) = 2.181 SMD-CDS SASA (angstrom**2) = 62.277 Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 4 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 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: 59 number of shells: 29 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- N 0.65 49 9.0 434 H 0.35 45 11.0 434 Grid pruning is: on Number of quadrature shells: 184 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=b3lyp formula=H3N1 charge=0 mult=1 Time after variat. SCF: 100.8 Time prior to 1st pass: 100.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.26 62255966 Stack Space remaining (MW): 62.26 62258732 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -56.5868646354 -6.85D+01 8.97D-09 4.20D-13 101.3 d= 0,ls=0.0,diis 2 -56.5868646354 -2.27D-13 6.21D-09 9.69D-13 101.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.26 62255006 Stack Space remaining (MW): 62.26 62258732 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.0,diis 1 -56.5910570339 -4.19D-03 4.17D-03 3.72D-03 102.6 d= 0,ls=0.0,diis 2 -56.5921757618 -1.12D-03 5.91D-04 1.10D-03 103.4 d= 0,ls=0.0,diis 3 -56.5922482540 -7.25D-05 2.75D-04 6.77D-04 104.1 d= 0,ls=0.0,diis 4 -56.5923176964 -6.94D-05 1.02D-04 9.06D-06 104.9 d= 0,ls=0.0,diis 5 -56.5923187674 -1.07D-06 1.36D-05 2.33D-07 105.6 d= 0,ls=0.0,diis 6 -56.5923188048 -3.75D-08 1.72D-06 8.79D-10 106.4 Total DFT energy = -56.592318804847 One electron energy = -99.692033528408 Coulomb energy = 39.177846552011 Exchange-Corr. energy = -8.027408205775 Nuclear repulsion energy = 11.939999519835 COSMO energy = 0.009276857490 Numeric. integr. density = 9.999998525246 Total iterative time = 5.6s COSMO-SMD solvation results --------------------------- Reference for the SMD model: Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378 internal energy in gas = -56.586864635358 internal energy in solvent = -56.585293177350 delta internal energy = 0.001571458008 ( 0.99 kcal/mol) total free energy in solvent = -56.595795127112 polarization energy contribution = -0.010501949762 ( -6.59 kcal/mol) total free energy in solvent including G(SMD-CDS) = -56.592318804847 G(SMD-CDS) energy contribution = 0.003476322264 ( 2.18 kcal/mol) 1 M fixed-concentration free energy of solvation = -0.005454169490 ( -3.42 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429693D+01 MO Center= -3.8D-02, -6.2D-02, -8.7D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.559108 1 N s 2 0.457771 1 N s 10 0.030698 1 N s 6 0.025538 1 N s Vector 2 Occ=2.000000D+00 E=-8.548542D-01 MO Center= 2.5D-02, 4.0D-02, 5.7D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.491926 1 N s 10 0.256060 1 N s 2 -0.171556 1 N s 1 -0.112870 1 N s 30 0.092989 2 H s 40 0.092956 3 H s 50 0.092969 4 H s 31 0.083546 2 H s 41 0.083399 3 H s 51 0.083508 4 H s Vector 3 Occ=2.000000D+00 E=-4.637931D-01 MO Center= 1.4D-01, -9.3D-02, 6.5D-02, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.283663 1 N px 31 0.215643 2 H s 3 0.200518 1 N px 11 0.183046 1 N px 51 -0.174695 4 H s 30 0.164577 2 H s 9 -0.144316 1 N pz 50 -0.133470 4 H s 5 -0.101993 1 N pz 13 -0.093284 1 N pz Vector 4 Occ=2.000000D+00 E=-4.637407D-01 MO Center= -1.1D-01, 1.4D-01, 8.4D-03, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.266316 1 N py 41 0.225071 3 H s 4 0.188199 1 N py 12 0.172110 1 N py 40 0.172075 3 H s 51 -0.147772 4 H s 9 -0.144756 1 N pz 50 -0.112982 4 H s 5 -0.102309 1 N pz 7 -0.101860 1 N px Vector 5 Occ=2.000000D+00 E=-2.811938D-01 MO Center= -9.0D-02, -1.5D-01, -2.1D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.281427 1 N pz 13 0.265815 1 N pz 10 -0.249534 1 N s 8 0.199624 1 N py 5 0.197296 1 N pz 12 0.188053 1 N py 6 -0.176902 1 N s 4 0.139979 1 N py 7 0.121847 1 N px 11 0.114545 1 N px Vector 6 Occ=0.000000D+00 E=-1.022575D-02 MO Center= 1.1D-01, 1.8D-01, 2.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.347343 1 N s 33 -0.604535 2 H s 43 -0.601999 3 H s 53 -0.604778 4 H s 32 -0.244340 2 H s 52 -0.244782 4 H s 42 -0.242997 3 H s 6 0.232945 1 N s 17 0.172404 1 N pz 16 0.121317 1 N py Vector 7 Occ=0.000000D+00 E= 3.941244D-02 MO Center= 3.3D-01, -3.3D-01, 6.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 2.607922 4 H s 33 -2.272155 2 H s 15 0.348059 1 N px 43 -0.334569 3 H s 17 -0.260412 1 N pz 16 0.152157 1 N py 51 -0.079650 4 H s 7 0.074259 1 N px 31 0.069271 2 H s 59 0.062548 4 H pz Vector 8 Occ=0.000000D+00 E= 3.944053D-02 MO Center= -3.8D-02, 8.1D-01, 7.0D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.817896 3 H s 33 -1.698765 2 H s 53 -1.117465 4 H s 16 -0.354024 1 N py 15 0.259604 1 N px 17 0.137274 1 N pz 41 -0.086132 3 H s 8 -0.075455 1 N py 48 0.072377 3 H py 42 -0.068075 3 H s Vector 9 Occ=0.000000D+00 E= 9.687775D-02 MO Center= -5.6D-02, -9.7D-02, -1.4D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.580838 1 N s 17 1.223383 1 N pz 16 0.857141 1 N py 52 -0.682556 4 H s 42 -0.668724 3 H s 32 -0.656589 2 H s 15 0.516094 1 N px 10 0.451281 1 N s 13 -0.444189 1 N pz 12 -0.315752 1 N py Vector 10 Occ=0.000000D+00 E= 1.332203D-01 MO Center= 1.9D-01, -2.1D-01, -4.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.423004 4 H s 16 2.374928 1 N py 42 -2.220383 3 H s 53 1.793451 4 H s 17 -1.773480 1 N pz 43 -1.639345 3 H s 15 0.238925 1 N px 32 -0.235858 2 H s 33 -0.174586 2 H s 50 0.073752 4 H s Vector 11 Occ=0.000000D+00 E= 1.334598D-01 MO Center= -4.3D-01, -1.8D-01, -1.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.796293 1 N px 32 -2.691738 2 H s 33 -1.980596 2 H s 42 1.525853 3 H s 43 1.132643 3 H s 52 1.136624 4 H s 53 0.841624 4 H s 16 -0.769518 1 N py 17 -0.653670 1 N pz 30 -0.081424 2 H s Vector 12 Occ=0.000000D+00 E= 1.411880D-01 MO Center= 1.5D-01, 2.3D-01, 3.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.660904 1 N s 10 -2.600882 1 N s 53 -1.220496 4 H s 33 -1.212930 2 H s 43 -1.202103 3 H s 52 -0.803958 4 H s 32 -0.788350 2 H s 42 -0.784509 3 H s 17 0.635832 1 N pz 16 0.433635 1 N py Vector 13 Occ=0.000000D+00 E= 1.990278D-01 MO Center= 6.3D-01, -1.1D-01, 3.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 3.079080 2 H s 53 -2.162662 4 H s 32 -1.535099 2 H s 15 -1.167700 1 N px 11 1.153703 1 N px 52 1.101564 4 H s 43 -0.913773 3 H s 13 -0.501448 1 N pz 17 0.499748 1 N pz 31 -0.493660 2 H s Vector 14 Occ=0.000000D+00 E= 1.991048D-01 MO Center= -3.8D-01, 5.3D-01, 2.8D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.027395 3 H s 53 -2.301138 4 H s 42 -1.510407 3 H s 52 1.172121 4 H s 16 -1.066628 1 N py 12 1.052759 1 N py 33 -0.719100 2 H s 13 -0.632048 1 N pz 17 0.631046 1 N pz 41 -0.485675 3 H s Vector 15 Occ=0.000000D+00 E= 2.116530D-01 MO Center= 1.3D-01, 2.1D-01, 3.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.045997 1 N s 32 -4.343192 2 H s 42 -4.346104 3 H s 52 -4.341289 4 H s 10 2.923383 1 N s 17 1.551253 1 N pz 16 1.091247 1 N py 13 0.703787 1 N pz 15 0.662242 1 N px 53 -0.609162 4 H s Vector 16 Occ=0.000000D+00 E= 4.800108D-01 MO Center= -7.3D-03, 7.1D-02, 1.1D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -2.987168 4 H s 42 2.864575 3 H s 16 -1.418605 1 N py 51 1.205907 4 H s 41 -1.156251 3 H s 17 1.032303 1 N pz 12 0.343248 1 N py 13 -0.250089 1 N pz 38 0.207201 2 H py 47 0.182813 3 H px Vector 17 Occ=0.000000D+00 E= 4.800777D-01 MO Center= 8.7D-02, 5.8D-02, 7.5D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 3.380649 2 H s 42 -1.791564 3 H s 15 -1.653915 1 N px 52 -1.583770 4 H s 31 -1.363729 2 H s 41 0.723517 3 H s 51 0.639802 4 H s 17 0.440111 1 N pz 11 0.399787 1 N px 16 0.388761 1 N py Vector 18 Occ=0.000000D+00 E= 5.629894D-01 MO Center= -1.1D-01, 5.3D-02, 6.8D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.012748 1 N py 41 -0.901055 3 H s 51 0.883075 4 H s 13 -0.710428 1 N pz 42 0.673285 3 H s 52 -0.656346 4 H s 38 -0.531841 2 H py 57 0.529981 4 H px 47 -0.519354 3 H px 16 -0.480376 1 N py Vector 19 Occ=0.000000D+00 E= 5.630993D-01 MO Center= 1.4D-01, -5.0D-03, 2.5D-04, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.161242 1 N px 31 -1.025995 2 H s 32 0.769477 2 H s 15 -0.550416 1 N px 58 0.547910 4 H py 51 0.529412 4 H s 49 0.524834 3 H pz 41 0.499451 3 H s 39 -0.423932 2 H pz 52 -0.391289 4 H s Vector 20 Occ=0.000000D+00 E= 5.973089D-01 MO Center= 1.4D-01, 2.3D-01, 3.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.851949 1 N s 14 4.413189 1 N s 32 -3.342110 2 H s 42 -3.345489 3 H s 52 -3.344359 4 H s 6 -1.985321 1 N s 29 -0.964404 1 N dzz 27 -0.915818 1 N dyy 24 -0.884742 1 N dxx 17 0.877245 1 N pz Vector 21 Occ=0.000000D+00 E= 6.559318D-01 MO Center= 2.1D-01, 3.5D-01, 4.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.811348 1 N s 14 -4.259270 1 N s 31 -1.721306 2 H s 41 -1.717253 3 H s 51 -1.719194 4 H s 13 1.427858 1 N pz 12 1.010490 1 N py 17 -0.949167 1 N pz 32 0.848283 2 H s 42 0.849425 3 H s Vector 22 Occ=0.000000D+00 E= 6.988571D-01 MO Center= -6.1D-02, -4.9D-02, -6.8D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.985171 1 N py 13 -2.367395 1 N pz 53 -1.967677 4 H s 51 1.871601 4 H s 43 1.661715 3 H s 41 -1.566557 3 H s 16 -1.246647 1 N py 52 1.171815 4 H s 17 0.977444 1 N pz 42 -0.958297 3 H s Vector 23 Occ=0.000000D+00 E= 6.989786D-01 MO Center= 2.7D-03, -5.5D-02, -9.2D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.581836 1 N px 33 2.098923 2 H s 31 -1.980637 2 H s 15 -1.493119 1 N px 43 -1.316526 3 H s 41 1.255941 3 H s 12 -1.208698 1 N py 32 -1.214209 2 H s 37 1.100555 2 H px 42 0.788318 3 H s Vector 24 Occ=0.000000D+00 E= 7.093573D-01 MO Center= -2.8D-01, -4.4D-01, -6.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.707567 1 N s 10 -4.568820 1 N s 6 2.837856 1 N s 32 -1.856239 2 H s 42 -1.848194 3 H s 52 -1.835007 4 H s 24 1.634053 1 N dxx 27 1.579105 1 N dyy 29 1.494409 1 N dzz 13 1.338093 1 N pz Vector 25 Occ=0.000000D+00 E= 9.178627D-01 MO Center= 8.9D-02, 1.4D-01, 2.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.675467 2 H py 57 0.675841 4 H px 47 -0.669918 3 H px 39 -0.474100 2 H pz 58 -0.469199 4 H py 49 0.435173 3 H pz 48 -0.197163 3 H py 59 0.048246 4 H pz 10 -0.043603 1 N s 35 -0.031525 2 H py Vector 26 Occ=0.000000D+00 E= 9.209818D-01 MO Center= 3.9D-02, 6.2D-02, 8.6D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.589925 1 N s 13 2.137645 1 N pz 6 -1.773983 1 N s 51 -1.523441 4 H s 12 1.514058 1 N py 31 -1.519519 2 H s 41 -1.521514 3 H s 11 0.923093 1 N px 29 -0.922056 1 N dzz 27 -0.834716 1 N dyy Vector 27 Occ=0.000000D+00 E= 1.008722D+00 MO Center= -3.4D-02, 6.9D-02, 1.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.915871 1 N py 13 -1.503984 1 N pz 51 1.350402 4 H s 41 -1.138244 3 H s 49 0.981953 3 H pz 58 -0.804538 4 H py 38 -0.684982 2 H py 39 0.673777 2 H pz 59 -0.670428 4 H pz 11 0.347471 1 N px Vector 28 Occ=0.000000D+00 E= 1.008836D+00 MO Center= 1.2D-01, 7.9D-02, 6.6D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 2.295847 1 N px 31 -1.439238 2 H s 41 0.903886 3 H s 57 -0.878482 4 H px 47 -0.867315 3 H px 12 -0.766553 1 N py 39 0.750130 2 H pz 38 0.708279 2 H py 51 0.528391 4 H s 48 -0.483380 3 H py Vector 29 Occ=0.000000D+00 E= 1.293313D+00 MO Center= -2.5D-01, -1.8D-02, 3.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.865379 4 H s 42 -1.300759 3 H s 59 -1.117570 4 H pz 48 0.859848 3 H py 25 0.615621 1 N dxy 32 -0.562109 2 H s 58 0.553759 4 H py 8 0.515708 1 N py 16 0.483939 1 N py 57 0.469963 4 H px Vector 30 Occ=0.000000D+00 E= 1.293388D+00 MO Center= 3.8D-01, 2.3D-01, -7.7D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.826831 2 H s 42 -1.402487 3 H s 37 -1.304585 2 H px 48 0.935151 3 H py 7 -0.643186 1 N px 15 -0.603339 1 N px 24 0.576960 1 N dxx 27 -0.463775 1 N dyy 52 -0.427384 4 H s 47 -0.337543 3 H px Vector 31 Occ=0.000000D+00 E= 1.386586D+00 MO Center= 4.4D-02, 7.1D-02, 1.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.051798 1 N s 14 2.954342 1 N s 13 2.407280 1 N pz 31 -2.199374 2 H s 41 -2.200404 3 H s 51 -2.201316 4 H s 32 -1.807522 2 H s 42 -1.805886 3 H s 52 -1.805058 4 H s 12 1.707208 1 N py Vector 32 Occ=0.000000D+00 E= 1.538344D+00 MO Center= 3.3D-02, -4.7D-02, -3.7D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.996753 1 N dxz 25 -1.504125 1 N dxy 28 -0.939215 1 N dyz 12 -0.839268 1 N py 57 -0.763187 4 H px 39 -0.722238 2 H pz 38 0.709498 2 H py 29 0.469633 1 N dzz 13 0.449236 1 N pz 48 0.428617 3 H py Vector 33 Occ=0.000000D+00 E= 1.538452D+00 MO Center= -4.5D-02, 2.8D-02, -2.3D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.897158 1 N dxy 28 -1.391948 1 N dyz 26 1.128713 1 N dxz 11 0.890755 1 N px 47 -0.834205 3 H px 49 0.617457 3 H pz 27 0.592711 1 N dyy 58 0.583854 4 H py 38 -0.580241 2 H py 13 -0.462148 1 N pz Vector 34 Occ=0.000000D+00 E= 1.606627D+00 MO Center= 7.4D-02, 1.2D-01, 1.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.851841 1 N s 31 -3.595574 2 H s 41 -3.596402 3 H s 51 -3.597110 4 H s 37 1.991733 2 H px 48 1.949660 3 H py 59 1.871684 4 H pz 28 -1.827101 1 N dyz 13 1.611952 1 N pz 6 1.354177 1 N s Vector 35 Occ=0.000000D+00 E= 1.787326D+00 MO Center= -6.7D-03, -1.3D-01, -2.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 5.100947 4 H s 41 -4.188463 3 H s 12 3.655448 1 N py 13 -2.917253 1 N pz 59 -2.005684 4 H pz 29 -1.796236 1 N dzz 48 1.763186 3 H py 27 1.443934 1 N dyy 28 1.253728 1 N dyz 25 -1.230897 1 N dxy Vector 36 Occ=0.000000D+00 E= 1.787491D+00 MO Center= -1.6D-01, -1.4D-01, -1.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 5.363978 2 H s 11 -4.403033 1 N px 41 -3.471536 3 H s 37 -2.432895 2 H px 24 -2.065123 1 N dxx 51 -1.890993 4 H s 12 1.548392 1 N py 48 1.524051 3 H py 27 1.420504 1 N dyy 7 -1.122652 1 N px Vector 37 Occ=0.000000D+00 E= 2.095755D+00 MO Center= -1.1D-01, -1.9D-01, -2.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.264332 1 N s 24 -3.562953 1 N dxx 27 -3.437444 1 N dyy 29 -3.239331 1 N dzz 6 -2.865094 1 N s 31 2.812933 2 H s 41 2.812186 3 H s 51 2.811008 4 H s 13 -1.310352 1 N pz 37 -1.153441 2 H px Vector 38 Occ=0.000000D+00 E= 2.620323D+00 MO Center= 3.6D-01, -1.3D-01, 1.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 2.480653 2 H s 51 -1.887340 4 H s 30 -1.326030 2 H s 32 -1.301584 2 H s 50 1.009476 4 H s 52 0.990730 4 H s 11 -0.655604 1 N px 37 -0.651938 2 H px 41 -0.590040 3 H s 7 -0.537592 1 N px Vector 39 Occ=0.000000D+00 E= 2.620422D+00 MO Center= -2.4D-01, 3.3D-01, 1.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.520853 3 H s 51 -1.773628 4 H s 40 -1.348146 3 H s 42 -1.323174 3 H s 50 0.948168 4 H s 52 0.930602 4 H s 31 -0.750104 2 H s 48 -0.627159 3 H py 12 -0.606999 1 N py 8 -0.498198 1 N py Vector 40 Occ=0.000000D+00 E= 2.782978D+00 MO Center= 1.3D-01, 2.1D-01, 2.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.263128 1 N s 31 -3.981914 2 H s 41 -3.983720 3 H s 51 -3.982930 4 H s 14 -3.785133 1 N s 13 1.876706 1 N pz 12 1.331338 1 N py 32 1.130954 2 H s 42 1.131842 3 H s 52 1.131401 4 H s Vector 41 Occ=0.000000D+00 E= 3.690848D+00 MO Center= 2.5D-01, -8.3D-02, 1.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.895188 2 H s 34 -0.801477 2 H px 32 -0.797054 2 H s 24 -0.698849 1 N dxx 51 -0.652803 4 H s 11 -0.628199 1 N px 52 0.582451 4 H s 56 0.532036 4 H pz 37 0.489566 2 H px 28 -0.462232 1 N dyz Vector 42 Occ=0.000000D+00 E= 3.690884D+00 MO Center= -1.7D-01, 2.1D-01, 7.9D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.893774 3 H s 42 -0.796399 3 H s 45 -0.795948 3 H py 25 0.686553 1 N dxy 51 -0.656073 4 H s 27 -0.582807 1 N dyy 52 0.584244 4 H s 12 -0.577830 1 N py 56 0.555256 4 H pz 48 0.468462 3 H py Vector 43 Occ=0.000000D+00 E= 3.731699D+00 MO Center= 8.9D-02, 1.4D-01, 2.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.597020 2 H py 44 -0.596553 3 H px 54 0.597188 4 H px 38 -0.466158 2 H py 47 0.466046 3 H px 57 -0.466530 4 H px 36 -0.423525 2 H pz 55 -0.420827 4 H py 46 0.383766 3 H pz 39 0.330783 2 H pz Vector 44 Occ=0.000000D+00 E= 3.794136D+00 MO Center= 7.2D-02, 1.1D-01, 1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.670129 1 N s 31 -2.178136 2 H s 41 -2.181560 3 H s 51 -2.181094 4 H s 13 1.236121 1 N pz 12 0.877433 1 N py 6 0.733898 1 N s 37 0.713634 2 H px 28 -0.647466 1 N dyz 58 -0.624701 4 H py Vector 45 Occ=0.000000D+00 E= 3.816211D+00 MO Center= -1.0D-01, 7.2D-02, 2.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.605993 1 N dxy 44 -0.606184 3 H px 55 0.576363 4 H py 54 0.552755 4 H px 35 -0.504064 2 H py 12 0.411713 1 N py 58 -0.363059 4 H py 46 -0.353873 3 H pz 13 -0.348369 1 N pz 51 0.315345 4 H s Vector 46 Occ=0.000000D+00 E= 3.816214D+00 MO Center= 2.4D-01, 1.6D-01, 5.7D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.742632 2 H pz 46 -0.696058 3 H pz 26 -0.588501 1 N dxz 11 -0.510188 1 N px 55 -0.456908 4 H py 28 0.454020 1 N dyz 35 0.382508 2 H py 39 -0.327838 2 H pz 31 0.323462 2 H s 54 0.252574 4 H px Vector 47 Occ=0.000000D+00 E= 3.864964D+00 MO Center= 2.1D-01, 7.1D-02, 1.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.179080 1 N py 41 -1.107269 3 H s 51 0.984447 4 H s 13 -0.777701 1 N pz 35 0.712470 2 H py 46 -0.626057 3 H pz 55 0.614808 4 H py 38 -0.565340 2 H py 59 -0.552386 4 H pz 49 0.540854 3 H pz Vector 48 Occ=0.000000D+00 E= 3.865049D+00 MO Center= -6.4D-02, 1.8D-01, 2.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.330837 1 N px 31 -1.209979 2 H s 44 0.734862 3 H px 54 0.711679 4 H px 51 0.706600 4 H s 47 -0.532778 3 H px 36 -0.515747 2 H pz 7 0.512359 1 N px 39 0.497395 2 H pz 41 0.495687 3 H s Vector 49 Occ=0.000000D+00 E= 4.040242D+00 MO Center= 2.9D-02, 4.8D-02, 6.7D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.552110 1 N s 31 -1.678430 2 H s 41 -1.678855 3 H s 51 -1.679194 4 H s 37 1.155020 2 H px 48 1.033509 3 H py 9 1.016984 1 N pz 14 1.001581 1 N s 59 0.884099 4 H pz 13 0.819456 1 N pz Vector 50 Occ=0.000000D+00 E= 4.504976D+00 MO Center= 2.3D-02, 3.8D-02, 5.4D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 -1.467642 2 H s 41 -1.467514 3 H s 51 -1.467757 4 H s 14 -1.434987 1 N s 6 1.392489 1 N s 9 1.266681 1 N pz 24 1.047707 1 N dxx 27 0.904593 1 N dyy 8 0.898402 1 N py 32 0.760681 2 H s Vector 51 Occ=0.000000D+00 E= 4.908717D+00 MO Center= 2.4D-02, -4.7D-02, -7.3D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 -2.567356 4 H s 41 2.469525 3 H s 8 -1.952249 1 N py 9 1.417980 1 N pz 12 -1.373499 1 N py 25 1.372737 1 N dxy 29 1.062538 1 N dzz 48 -1.050677 3 H py 27 -1.011657 1 N dyy 59 1.014346 4 H pz Vector 52 Occ=0.000000D+00 E= 4.908740D+00 MO Center= -7.3D-02, -3.3D-02, -4.1D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 2.907973 2 H s 7 -2.274666 1 N px 11 -1.600384 1 N px 41 -1.538785 3 H s 24 -1.513281 1 N dxx 51 -1.369258 4 H s 37 -1.271587 2 H px 3 1.117384 1 N px 27 0.927150 1 N dyy 28 -0.748797 1 N dyz Vector 53 Occ=0.000000D+00 E= 5.091241D+00 MO Center= -5.0D-02, -7.3D-02, -1.0D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.414240 3 H s 51 -1.358825 4 H s 12 -1.180654 1 N py 19 1.155176 1 N dxy 20 -0.888555 1 N dxz 27 -0.880282 1 N dyy 29 0.860144 1 N dzz 13 0.817217 1 N pz 8 -0.733859 1 N py 28 -0.634406 1 N dyz Vector 54 Occ=0.000000D+00 E= 5.091274D+00 MO Center= -4.0D-02, -7.5D-02, -1.1D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.601259 2 H s 11 -1.353835 1 N px 20 1.305494 1 N dxz 26 -1.280764 1 N dxz 19 0.987573 1 N dxy 22 -0.986951 1 N dyz 25 -0.940918 1 N dxy 51 -0.848079 4 H s 7 -0.841521 1 N px 41 -0.752998 3 H s Vector 55 Occ=0.000000D+00 E= 5.218973D+00 MO Center= -8.9D-03, -1.5D-02, -2.1D-02, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.459363 1 N s 22 1.361729 1 N dyz 28 -0.904518 1 N dyz 20 0.832101 1 N dxz 19 0.590378 1 N dxy 31 -0.569185 2 H s 41 -0.568951 3 H s 51 -0.569249 4 H s 26 -0.552720 1 N dxz 59 0.489218 4 H pz Vector 56 Occ=0.000000D+00 E= 5.910097D+00 MO Center= 1.4D-01, -9.9D-02, 5.7D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.896521 1 N px 18 0.897165 1 N dxx 34 0.803904 2 H px 23 -0.618959 1 N dzz 56 -0.590003 4 H pz 22 0.569109 1 N dyz 11 -0.493854 1 N px 20 0.484065 1 N dxz 32 0.479317 2 H s 9 -0.463276 1 N pz Vector 57 Occ=0.000000D+00 E= 5.910124D+00 MO Center= -1.1D-01, 1.4D-01, -3.4D-03, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.843875 1 N py 21 0.839444 1 N dyy 19 -0.823973 1 N dxy 45 0.802971 3 H py 23 -0.505621 1 N dzz 42 0.504303 3 H s 56 -0.481627 4 H pz 12 -0.464771 1 N py 9 -0.453974 1 N pz 20 0.424201 1 N dxz Vector 58 Occ=0.000000D+00 E= 1.270131D+01 MO Center= -4.2D-02, -6.8D-02, -9.6D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 7.213473 1 N s 10 4.344804 1 N s 23 -3.225631 1 N dzz 18 -3.205626 1 N dxx 21 -3.213393 1 N dyy 24 -2.362969 1 N dxx 27 -2.350903 1 N dyy 29 -2.331888 1 N dzz 2 -1.861188 1 N s 14 -0.708047 1 N s Vector 59 Occ=0.000000D+00 E= 5.011379D+01 MO Center= -4.4D-02, -7.1D-02, -1.0D-01, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.499318 1 N s 10 4.761323 1 N s 2 -4.391430 1 N s 1 2.626256 1 N s 23 -2.530017 1 N dzz 18 -2.509653 1 N dxx 21 -2.517559 1 N dyy 24 -2.426207 1 N dxx 27 -2.413904 1 N dyy 29 -2.394517 1 N dzz center of mass -------------- x = -0.02900048 y = -0.04746099 z = -0.06690477 moments of inertia (a.u.) ------------------ 6.431075691928 0.637654204554 0.898927879223 0.637654204554 7.084886940498 1.470994818551 0.898927879223 1.470994818551 8.115196248518 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 1 1 0 0 0.270988 0.134831 0.134831 0.001327 1 0 1 0 0.445330 0.221598 0.221598 0.002133 1 0 0 1 0.627689 0.312323 0.312323 0.003042 2 2 0 0 -4.961074 -4.645369 -4.645369 4.329664 2 1 1 0 -0.467733 0.099502 0.099502 -0.666738 2 1 0 1 -0.659268 0.140330 0.140330 -0.939928 2 0 2 0 -5.439142 -4.542587 -4.542587 3.646032 2 0 1 1 -1.078773 0.229658 0.229658 -1.538089 2 0 0 2 -6.196193 -4.382461 -4.382461 2.568729 Task times cpu: 5.7s wall: 5.7s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-b3lyp-116750.movecs Output is written to : homo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 5 is plotted max element 0.53318394449766593 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-b3lyp-116750.movecs Output is written to : lumo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 6 is plotted max element 0.11475204109791394 Task times cpu: 1.1s 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: 3140 3140 1.32e+06 1.25e+04 7.16e+04 0 0 2.78e+04 number of processes/call 1.00e+00 1.01e+00 1.00e+00 0.00e+00 0.00e+00 bytes total: 1.90e+09 5.20e+07 1.62e+08 0.00e+00 0.00e+00 2.22e+05 bytes remote: 4.15e+06 2.08e+06 3.68e+06 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 1002528 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 55 current total bytes 0 0 maximum total bytes 80120 32897144 maximum total K-bytes 81 32898 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, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. Total times cpu: 108.0s wall: 108.7s # MYMACHINENAME: Eric Bylaska - we19993.emsl.pnl.gov :MYMACHINENAME