argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2020-11-8-14-33-108380.nw ============================== echo of input deck ============================== permanent_dir /home/bylaska/Projects/Work/RUNARROWS0 scratch_dir /home/bylaska/Projects/Work/RUNARROWS0 ######################### START NWCHEM INPUT DECK - NWJOB 108380 ######################## # # NWChemJobId: 5fa7f2637791493d1a7a798f # # NWChem Input Generation (tnt_submit5) - The current time is Sun Nov 8 05:27:57 2020 # - adding tag homolumoresubmitjob:41999:homolumoresubmitjob 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 = 108380 # - mformula = H3N1 # - name = /srv/arrows/Projects/Work/homolumo-41999.xyz theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} property{mo_coefficients} # - 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 = m06-2x # - basis = 6-311++G(2d,2p) # - basisHZ = default # - theory_property = dft # - property_pspw4 = False # - property_paw = False # - xc_property = m06-2x # - basis_property = 6-311++G(2d,2p) # - basisHZ_property = default # - type = cb # - solvation_type = COSMO # - 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: cb theory=dft xc=m06-2x formula=H3N1 charge=0 mult=1" #machinejob:Shirky #vtag= homolumoresubmitjob:41999:homolumoresubmitjob osmiles:N:osmiles echo start dft-m06-2x-108380 memory 1900 mb charge 0 geometry units angstroms print xyz noautosym noautoz N -0.037883 -0.062018 -0.087429 H 0.973642 -0.036472 -0.051419 H -0.354267 0.898462 -0.138983 H -0.354273 -0.428132 0.802027 end basis "ao basis" cartesian print H library 6-311++G(2d,2p) N library 6-311++G(2d,2p) end dft print "final vectors" direct noio grid nodisk mult 1 xc m06-2x iterations 5001 end unset scf:converged cosmo do_gasphase .true. rsolv 0.0 ifscrn 2 minbem 3 maxbem 3 radius 2.126000 1.172000 1.172000 1.172000 end task dft energy ignore ### Generating HOMO and LUMO Gaussian cube files ### dplot TITLE HOMO_Orbital vectors dft-m06-2x-108380.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-m06-2x-108380.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 108380 ######################## ================================================================================ 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 = arrow11 program = /home/bylaska/bin/nwchem date = Sun Nov 8 14:33:05 2020 compiled = Sun_Nov_26_12:21:41_2017 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = Development nwchem revision = 29635 ga revision = N/A input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2020-11-8-14-33-108380.nw prefix = dft-m06-2x-108380. data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-m06-2x-108380.db status = startup nproc = 32 time left = -1s Memory information ------------------ heap = 62259198 doubles = 475.0 Mbytes stack = 62259195 doubles = 475.0 Mbytes global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack) total = 249036793 doubles = 1900.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = /home/bylaska/Projects/Work/RUNARROWS0 0 scratch = /home/bylaska/Projects/Work/RUNARROWS0 NWChem Input Module ------------------- swnc: cb theory=dft xc=m06-2x formula=H3N1 charge=0 mult=1 ---------------------------------------------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 N 7.0000 -0.03787510 -0.06199120 -0.08739120 2 H 1.0000 0.97364990 -0.03644520 -0.05138120 3 H 1.0000 -0.35425910 0.89848880 -0.13894520 4 H 1.0000 -0.35426510 -0.42810520 0.80206480 Atomic Mass ----------- N 14.003070 H 1.007825 Effective nuclear repulsion energy (a.u.) 11.9512409528 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.0000000000 -0.0000000000 0.0000000000 XYZ format geometry ------------------- 4 geometry N -0.03787510 -0.06199120 -0.08739120 H 0.97364990 -0.03644520 -0.05138120 H -0.35425910 0.89848880 -0.13894520 H -0.35426510 -0.42810520 0.80206480 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 H | 1 N | 1.91333 | 1.01249 3 H | 1 N | 1.91346 | 1.01256 4 H | 1 N | 1.91346 | 1.01256 ------------------------------------------------------------------------------ number of included internuclear distances: 3 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 H | 1 N | 3 H | 106.86 2 H | 1 N | 4 H | 106.86 3 H | 1 N | 4 H | 106.86 ------------------------------------------------------------------------------ number of included internuclear angles: 3 ============================================================================== library name resolved from: .nwchemrc library file name is: 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 unset: warning: scf:converged is not in the database NWChem DFT Module ----------------- swnc: cb theory=dft xc=m06-2x 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 --------------- -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 2.126 2 1.000 1.172 3 1.000 1.172 4 1.000 1.172 solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 -0.07157356 -0.11714638 -0.16514542 2.126 2 1.83993152 -0.06887144 -0.09709639 1.172 3 -0.66945263 1.69789764 -0.26256836 1.172 4 -0.66946397 -0.80900152 1.51568270 1.172 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 128, 0 ) 0 2 ( 20, 0 ) 0 3 ( 22, 0 ) 0 4 ( 20, 0 ) 0 number of -cosmo- surface points = 190 molecular surface = 56.529 angstrom**2 molecular volume = 39.077 angstrom**3 G(cav/disp) = 1.143 kcal/mol ...... end of -cosmo- initialization ...... 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 -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- 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 = -56.216081 1-e energy = -98.169340 2-e energy = 30.002018 HOMO = -0.384604 LUMO = 0.017389 Time after variat. SCF: 1.0 Time prior to 1st pass: 1.0 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.26 62256134 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 -56.5258478295 -6.85D+01 7.71D-03 2.81D-01 1.3 d= 0,ls=0.0,diis 2 -56.5356848802 -9.84D-03 3.40D-03 1.43D-01 1.6 d= 0,ls=0.0,diis 3 -56.5488974481 -1.32D-02 6.26D-04 1.22D-02 1.8 d= 0,ls=0.0,diis 4 -56.5500153841 -1.12D-03 1.23D-04 4.81D-05 2.1 d= 0,ls=0.0,diis 5 -56.5500232399 -7.86D-06 4.86D-05 2.84D-06 2.4 d= 0,ls=0.0,diis 6 -56.5500238791 -6.39D-07 7.94D-06 5.49D-08 2.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.26 62255342 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 -56.5563343440 -6.31D-03 2.84D-03 2.40D-03 3.1 d= 0,ls=0.0,diis 2 -56.5570484844 -7.14D-04 5.43D-04 4.64D-04 3.5 d= 0,ls=0.0,diis 3 -56.5571133242 -6.48D-05 2.45D-04 2.18D-04 3.9 d= 0,ls=0.0,diis 4 -56.5571405367 -2.72D-05 8.69D-05 7.18D-06 4.4 d= 0,ls=0.0,diis 5 -56.5571421280 -1.59D-06 1.02D-05 2.39D-07 4.8 d= 0,ls=0.0,diis 6 -56.5571422051 -7.71D-08 2.93D-06 7.86D-09 5.2 Total DFT energy = -56.557142205111 One electron energy = -99.642826201785 Coulomb energy = 39.156250429895 Exchange-Corr. energy = -7.991798768471 Nuclear repulsion energy = 11.951240952797 COSMO energy = -0.030008617547 Numeric. integr. density = 9.999999161803 Total iterative time = 4.2s COSMO solvation results ----------------------- gas phase energy = -56.550023879133 sol phase energy = -56.557142205111 (electrostatic) solvation energy = 0.007118325977 ( 4.47 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.472205D+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 0.560297 1 N s 2 0.459155 1 N s Vector 2 Occ=2.000000D+00 E=-9.513021D-01 MO Center= 2.3D-02, 3.8D-02, 5.4D-02, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.483130 1 N s 10 0.265291 1 N s 2 -0.169949 1 N s 1 -0.110052 1 N s 30 0.091878 2 H s 40 0.091868 3 H s 50 0.091882 4 H s 31 0.075924 2 H s 41 0.075965 3 H s 51 0.075986 4 H s Vector 3 Occ=2.000000D+00 E=-5.265177D-01 MO Center= -1.4D-01, 1.8D-02, 1.1D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.249412 1 N py 51 -0.219468 4 H s 9 -0.195848 1 N pz 41 0.185366 3 H s 4 0.172549 1 N py 12 0.160165 1 N py 50 -0.160080 4 H s 5 -0.135479 1 N pz 40 0.135185 3 H s 13 -0.125757 1 N pz Vector 4 Occ=2.000000D+00 E=-5.264746D-01 MO Center= 1.7D-01, 3.5D-02, -3.8D-02, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.298660 1 N px 31 0.233710 2 H s 3 0.206620 1 N px 11 0.191697 1 N px 30 0.170472 2 H s 41 -0.146504 3 H s 40 -0.106765 3 H s 8 -0.098758 1 N py 51 -0.087366 4 H s 32 0.084972 2 H s Vector 5 Occ=2.000000D+00 E=-3.410985D-01 MO Center= -8.6D-02, -1.4D-01, -2.0D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.282853 1 N pz 13 0.265496 1 N pz 10 -0.239540 1 N s 8 0.200671 1 N py 5 0.194762 1 N pz 6 -0.188325 1 N s 12 0.188068 1 N py 4 0.138208 1 N py 7 0.122581 1 N px 11 0.114785 1 N px Vector 6 Occ=0.000000D+00 E= 1.704730D-03 MO Center= 1.4D-01, 2.4D-01, 3.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.025706 1 N s 43 -0.771602 3 H s 53 -0.775123 4 H s 33 -0.766312 2 H s 10 -0.355074 1 N s 6 0.261730 1 N s 52 -0.226964 4 H s 32 -0.225236 2 H s 42 -0.225490 3 H s 17 0.216034 1 N pz Vector 7 Occ=0.000000D+00 E= 3.864712D-02 MO Center= -5.1D-01, 3.3D-01, 5.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 -2.749290 4 H s 43 2.601209 3 H s 16 -0.406997 1 N py 17 0.298101 1 N pz 52 0.250269 4 H s 42 -0.237785 3 H s 33 0.149688 2 H s 12 0.087608 1 N py 13 -0.063659 1 N pz 51 0.060882 4 H s Vector 8 Occ=0.000000D+00 E= 3.873474D-02 MO Center= 8.1D-01, 1.6D-01, 1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 3.091450 2 H s 43 -1.672886 3 H s 53 -1.415339 4 H s 15 -0.476303 1 N px 32 -0.282765 2 H s 42 0.151140 3 H s 52 0.128053 4 H s 17 0.123619 1 N pz 16 0.117704 1 N py 11 0.102431 1 N px Vector 9 Occ=0.000000D+00 E= 1.215479D-01 MO Center= -4.8D-03, -1.2D-02, -2.0D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.564920 1 N s 17 1.377098 1 N pz 52 -1.011155 4 H s 42 -1.001135 3 H s 32 -0.991798 2 H s 16 0.966932 1 N py 15 0.584516 1 N px 10 0.480302 1 N s 13 -0.479874 1 N pz 12 -0.339511 1 N py Vector 10 Occ=0.000000D+00 E= 1.528050D-01 MO Center= 1.3D-01, -7.5D-02, -4.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.576987 4 H s 53 2.375065 4 H s 16 2.298060 1 N py 17 -2.057833 1 N pz 42 -1.726238 3 H s 43 -1.583505 3 H s 15 1.022037 1 N px 32 -0.887431 2 H s 33 -0.812297 2 H s 51 -0.279346 4 H s Vector 11 Occ=0.000000D+00 E= 1.529331D-01 MO Center= -3.8D-01, -3.3D-01, -8.7D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.891954 1 N px 32 -2.490906 2 H s 33 -2.288110 2 H s 42 1.992432 3 H s 43 1.840082 3 H s 16 -1.469060 1 N py 52 0.479577 4 H s 53 0.439918 4 H s 31 0.270414 2 H s 11 -0.218124 1 N px Vector 12 Occ=0.000000D+00 E= 1.641765D-01 MO Center= 9.8D-02, 1.7D-01, 2.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.121351 1 N s 10 -2.729653 1 N s 53 -1.165920 4 H s 33 -1.141389 2 H s 43 -1.146868 3 H s 52 -0.988798 4 H s 32 -0.971635 2 H s 42 -0.972397 3 H s 17 0.665474 1 N pz 16 0.455627 1 N py Vector 13 Occ=0.000000D+00 E= 2.355508D-01 MO Center= -4.0D-01, 1.2D-01, 5.9D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 2.535309 4 H s 43 -2.016534 3 H s 52 -2.019072 4 H s 42 1.533716 3 H s 12 -1.057345 1 N py 13 0.872233 1 N pz 16 0.650450 1 N py 33 -0.534426 2 H s 17 -0.510582 1 N pz 51 -0.498978 4 H s Vector 14 Occ=0.000000D+00 E= 2.356656D-01 MO Center= 6.5D-01, 3.0D-01, 1.2D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 2.635489 2 H s 32 -1.991903 2 H s 43 -1.762891 3 H s 42 1.441492 3 H s 11 1.284299 1 N px 53 -0.849127 4 H s 15 -0.787268 1 N px 52 0.727596 4 H s 31 -0.508268 2 H s 12 -0.495302 1 N py Vector 15 Occ=0.000000D+00 E= 2.413442D-01 MO Center= 1.0D-01, 1.5D-01, 2.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.989533 1 N s 32 -4.493450 2 H s 42 -4.458788 3 H s 52 -4.440751 4 H s 10 3.197438 1 N s 17 1.498320 1 N pz 16 1.054526 1 N py 13 0.795541 1 N pz 15 0.632383 1 N px 53 -0.582101 4 H s Vector 16 Occ=0.000000D+00 E= 5.210113D-01 MO Center= 1.4D-02, 4.8D-02, 1.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.142612 4 H s 42 -2.002734 3 H s 51 -1.468118 4 H s 16 1.182719 1 N py 32 -1.135222 2 H s 17 -1.088927 1 N pz 41 0.936486 3 H s 15 0.575121 1 N px 31 0.531083 2 H s 12 -0.431668 1 N py Vector 17 Occ=0.000000D+00 E= 5.210605D-01 MO Center= 6.1D-02, 7.5D-02, 6.7D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.968065 2 H s 42 -2.470787 3 H s 15 -1.503249 1 N px 31 -1.387400 2 H s 41 1.153977 3 H s 16 0.805620 1 N py 11 0.548034 1 N px 52 -0.502564 4 H s 12 -0.293505 1 N py 51 0.233897 4 H s Vector 18 Occ=0.000000D+00 E= 6.124441D-01 MO Center= -1.0D-01, 9.0D-02, 2.8D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.131100 1 N py 41 -1.032835 3 H s 51 0.799929 4 H s 13 -0.683245 1 N pz 42 0.636657 3 H s 57 0.595881 4 H px 52 -0.497757 4 H s 16 -0.487493 1 N py 39 0.471842 2 H pz 38 -0.467889 2 H py Vector 19 Occ=0.000000D+00 E= 6.125275D-01 MO Center= 1.3D-01, -5.0D-02, 2.7D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.239354 1 N px 31 -1.057937 2 H s 51 0.729590 4 H s 32 0.661507 2 H s 58 0.586743 4 H py 15 -0.536143 1 N px 13 -0.525603 1 N pz 49 0.475878 3 H pz 52 -0.450764 4 H s 47 -0.428918 3 H px Vector 20 Occ=0.000000D+00 E= 6.432739D-01 MO Center= 1.3D-01, 2.2D-01, 3.1D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.303643 1 N s 14 3.989968 1 N s 32 -3.201304 2 H s 42 -3.200987 3 H s 52 -3.199616 4 H s 6 -2.087004 1 N s 29 -1.046102 1 N dzz 27 -0.997358 1 N dyy 24 -0.966652 1 N dxx 17 0.818562 1 N pz Vector 21 Occ=0.000000D+00 E= 6.983603D-01 MO Center= 2.3D-01, 3.7D-01, 5.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.690747 1 N s 14 -4.853935 1 N s 31 -1.801713 2 H s 41 -1.800218 3 H s 51 -1.802432 4 H s 13 1.342957 1 N pz 32 1.003785 2 H s 42 1.006054 3 H s 52 1.004234 4 H s 6 -0.986173 1 N s Vector 22 Occ=0.000000D+00 E= 7.391421D-01 MO Center= -7.3D-02, -4.3D-02, -4.1D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.012779 1 N py 13 -2.379133 1 N pz 51 1.902608 4 H s 53 -1.870034 4 H s 41 -1.596454 3 H s 43 1.576579 3 H s 52 1.308564 4 H s 16 -1.118280 1 N py 42 -1.088414 3 H s 59 -1.019055 4 H pz Vector 23 Occ=0.000000D+00 E= 7.392370D-01 MO Center= 2.1D-02, -4.1D-02, -8.4D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.614368 1 N px 31 -2.019029 2 H s 33 1.990212 2 H s 32 -1.384641 2 H s 15 -1.338762 1 N px 41 1.273266 3 H s 43 -1.252325 3 H s 12 -1.208040 1 N py 37 1.186318 2 H px 42 0.870458 3 H s Vector 24 Occ=0.000000D+00 E= 7.584316D-01 MO Center= -2.8D-01, -4.5D-01, -6.3D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.957246 1 N s 10 -3.622866 1 N s 6 2.746060 1 N s 32 -1.733788 2 H s 42 -1.735042 3 H s 52 -1.727525 4 H s 24 1.635796 1 N dxx 27 1.581012 1 N dyy 13 1.543029 1 N pz 29 1.491037 1 N dzz Vector 25 Occ=0.000000D+00 E= 9.658691D-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 0.675091 2 H py 47 -0.675609 3 H px 57 0.677125 4 H px 39 -0.478355 2 H pz 58 -0.476455 4 H py 49 0.436334 3 H pz 48 -0.198792 3 H py 59 0.044610 4 H pz 35 -0.034487 2 H py 44 0.034513 3 H px Vector 26 Occ=0.000000D+00 E= 9.673750D-01 MO Center= 3.3D-02, 5.3D-02, 7.5D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.520650 1 N s 13 2.177995 1 N pz 6 -1.671236 1 N s 31 -1.574186 2 H s 41 -1.574522 3 H s 51 -1.574760 4 H s 12 1.544387 1 N py 11 0.943407 1 N px 29 -0.882623 1 N dzz 27 -0.795666 1 N dyy Vector 27 Occ=0.000000D+00 E= 1.057764D+00 MO Center= -3.4D-02, 9.6D-02, 1.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.985691 1 N py 13 -1.371136 1 N pz 41 -1.264271 3 H s 51 1.210796 4 H s 49 0.995061 3 H pz 58 -0.852703 4 H py 38 -0.809327 2 H py 59 -0.578062 4 H pz 39 0.526599 2 H pz 48 0.295187 3 H py Vector 28 Occ=0.000000D+00 E= 1.057953D+00 MO Center= 1.3D-01, 5.3D-02, 8.5D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 2.275949 1 N px 31 -1.430680 2 H s 47 -0.891731 3 H px 57 -0.888640 4 H px 39 0.864795 2 H pz 51 0.758912 4 H s 13 -0.706136 1 N pz 41 0.666793 3 H s 38 0.569704 2 H py 59 -0.424743 4 H pz Vector 29 Occ=0.000000D+00 E= 1.345180D+00 MO Center= -1.2D-01, -1.5D-01, 4.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.805887 4 H s 59 -1.135091 4 H pz 32 -0.914282 2 H s 42 -0.885006 3 H s 37 0.683756 2 H px 48 0.610774 3 H py 25 0.562374 1 N dxy 58 0.564825 4 H py 57 0.472752 4 H px 9 -0.466729 1 N pz Vector 30 Occ=0.000000D+00 E= 1.345406D+00 MO Center= 2.4D-01, 3.5D-01, -1.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 -1.572020 3 H s 32 1.551742 2 H s 37 -1.161350 2 H px 48 1.097209 3 H py 7 -0.593993 1 N px 24 0.536215 1 N dxx 15 -0.523708 1 N px 27 -0.524659 1 N dyy 8 0.425040 1 N py 47 -0.400981 3 H px Vector 31 Occ=0.000000D+00 E= 1.432486D+00 MO Center= 4.3D-02, 6.7D-02, 9.4D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.896500 1 N s 14 2.792757 1 N s 13 2.373260 1 N pz 31 -2.222673 2 H s 41 -2.224566 3 H s 51 -2.225545 4 H s 32 -1.710672 2 H s 42 -1.707145 3 H s 52 -1.706126 4 H s 12 1.683542 1 N py Vector 32 Occ=0.000000D+00 E= 1.586294D+00 MO Center= -4.7D-02, -2.9D-02, 1.2D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.146226 1 N dxz 28 -1.679521 1 N dyz 11 0.921624 1 N px 57 -0.818017 4 H px 49 0.671465 3 H pz 58 0.648194 4 H py 39 -0.583895 2 H pz 25 0.548940 1 N dxy 47 -0.469448 3 H px 12 -0.450460 1 N py Vector 33 Occ=0.000000D+00 E= 1.586341D+00 MO Center= 3.2D-02, 4.7D-03, -4.7D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.364901 1 N dxy 38 -0.913128 2 H py 26 -0.846986 1 N dxz 47 -0.742609 3 H px 12 0.737093 1 N py 27 0.674058 1 N dyy 13 -0.652048 1 N pz 29 -0.592107 1 N dzz 59 0.500987 4 H pz 39 0.454624 2 H pz Vector 34 Occ=0.000000D+00 E= 1.649581D+00 MO Center= 7.6D-02, 1.2D-01, 1.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.804416 1 N s 31 -3.603251 2 H s 41 -3.600843 3 H s 51 -3.605159 4 H s 37 1.981066 2 H px 48 1.940336 3 H py 59 1.864510 4 H pz 28 -1.820624 1 N dyz 13 1.575825 1 N pz 6 1.374837 1 N s Vector 35 Occ=0.000000D+00 E= 1.828801D+00 MO Center= -1.5D-02, -1.1D-01, -2.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 5.285011 4 H s 41 -3.807040 3 H s 12 3.413614 1 N py 13 -2.937043 1 N pz 59 -2.073010 4 H pz 29 -1.847717 1 N dzz 48 1.590507 3 H py 31 -1.481854 2 H s 27 1.280441 1 N dyy 28 1.286431 1 N dyz Vector 36 Occ=0.000000D+00 E= 1.828962D+00 MO Center= -1.5D-01, -1.6D-01, -1.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 5.250423 2 H s 11 -4.227741 1 N px 41 -3.906331 3 H s 37 -2.370089 2 H px 24 -2.009347 1 N dxx 12 1.895703 1 N py 48 1.699949 3 H py 27 1.559603 1 N dyy 51 -1.342309 4 H s 7 -1.130406 1 N px Vector 37 Occ=0.000000D+00 E= 2.123460D+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 4.099702 1 N s 24 -3.536196 1 N dxx 27 -3.406488 1 N dyy 29 -3.200998 1 N dzz 6 -2.858065 1 N s 31 2.804725 2 H s 41 2.805167 3 H s 51 2.803261 4 H s 13 -1.294898 1 N pz 37 -1.153327 2 H px Vector 38 Occ=0.000000D+00 E= 2.657494D+00 MO Center= -2.8D-01, 6.7D-02, 3.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 2.312007 4 H s 41 -1.903697 3 H s 50 -1.300763 4 H s 52 -1.243641 4 H s 40 1.071265 3 H s 42 1.024254 3 H s 59 -0.530420 4 H pz 12 0.494540 1 N py 48 0.458807 3 H py 8 0.425939 1 N py Vector 39 Occ=0.000000D+00 E= 2.657575D+00 MO Center= 4.0D-01, 1.3D-01, -2.8D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 2.433234 2 H s 41 -1.570609 3 H s 30 -1.369300 2 H s 32 -1.309292 2 H s 40 0.883483 3 H s 51 -0.864876 4 H s 42 0.844584 3 H s 37 -0.630912 2 H px 11 -0.595155 1 N px 7 -0.512643 1 N px Vector 40 Occ=0.000000D+00 E= 2.804742D+00 MO Center= 1.3D-01, 2.0D-01, 2.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.038241 1 N s 31 -3.944534 2 H s 41 -3.944038 3 H s 51 -3.943696 4 H s 14 -3.684931 1 N s 13 1.855892 1 N pz 12 1.316506 1 N py 32 1.115411 2 H s 42 1.115080 3 H s 52 1.114846 4 H s Vector 41 Occ=0.000000D+00 E= 3.701688D+00 MO Center= -1.4D-01, -1.5D-02, 2.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.060687 4 H s 52 -0.786330 4 H s 56 -0.775049 4 H pz 41 -0.715256 3 H s 25 -0.662186 1 N dxy 45 0.604506 3 H py 29 -0.596819 1 N dzz 12 0.560441 1 N py 26 0.546325 1 N dxz 42 0.530770 3 H s Vector 42 Occ=0.000000D+00 E= 3.701838D+00 MO Center= 2.2D-01, 1.5D-01, -4.2D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.025923 2 H s 41 -0.810475 3 H s 34 -0.802792 2 H px 32 -0.760124 2 H s 24 -0.736843 1 N dxx 11 -0.703981 1 N px 27 0.604717 1 N dyy 42 0.601349 3 H s 45 0.565805 3 H py 37 0.404381 2 H px Vector 43 Occ=0.000000D+00 E= 3.745022D+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 0.596215 2 H py 44 -0.597008 3 H px 54 0.597332 4 H px 38 -0.462802 2 H py 47 0.463459 3 H px 57 -0.463671 4 H px 36 -0.422953 2 H pz 55 -0.420618 4 H py 46 0.383877 3 H pz 39 0.328362 2 H pz Vector 44 Occ=0.000000D+00 E= 3.812981D+00 MO Center= 7.2D-02, 1.2D-01, 1.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.380429 1 N s 31 -2.020729 2 H s 41 -2.019568 3 H s 51 -2.018791 4 H s 13 1.172382 1 N pz 12 0.832029 1 N py 6 0.651831 1 N s 28 -0.617715 1 N dyz 37 0.610007 2 H px 58 -0.574699 4 H py Vector 45 Occ=0.000000D+00 E= 3.827881D+00 MO Center= -9.3D-02, 2.9D-01, 1.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.725404 3 H pz 54 -0.576910 4 H px 12 -0.551610 1 N py 44 0.526006 3 H px 26 0.508045 1 N dxz 36 -0.506623 2 H pz 41 0.457209 3 H s 49 -0.400011 3 H pz 28 -0.309538 1 N dyz 25 -0.288565 1 N dxy Vector 46 Occ=0.000000D+00 E= 3.827928D+00 MO Center= 2.4D-01, -5.8D-02, 2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.717890 4 H py 35 -0.604983 2 H py 11 0.578929 1 N px 36 -0.565269 2 H pz 25 0.524294 1 N dxy 31 -0.422430 2 H s 39 0.365492 2 H pz 51 0.367281 4 H s 26 0.360021 1 N dxz 46 0.325026 3 H pz Vector 47 Occ=0.000000D+00 E= 3.881016D+00 MO Center= -8.2D-02, 1.5D-01, 2.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.230908 1 N px 31 -1.075893 2 H s 54 0.719617 4 H px 44 0.714174 3 H px 41 0.555692 3 H s 51 0.519887 4 H s 57 -0.503060 4 H px 47 -0.496274 3 H px 37 0.481194 2 H px 7 0.464379 1 N px Vector 48 Occ=0.000000D+00 E= 3.881025D+00 MO Center= 2.4D-01, 9.9D-02, 1.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.059113 1 N py 51 0.941658 4 H s 41 -0.920481 3 H s 13 -0.761726 1 N pz 35 0.688861 2 H py 46 -0.615479 3 H pz 59 -0.586970 4 H pz 55 0.549425 4 H py 49 0.528486 3 H pz 38 -0.515909 2 H py Vector 49 Occ=0.000000D+00 E= 4.087293D+00 MO Center= 4.3D-02, 7.0D-02, 9.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.636069 1 N s 31 -1.548778 2 H s 41 -1.549522 3 H s 51 -1.549451 4 H s 14 1.273486 1 N s 37 1.112456 2 H px 48 0.978405 3 H py 13 0.887025 1 N pz 32 -0.889353 2 H s 42 -0.889006 3 H s Vector 50 Occ=0.000000D+00 E= 4.550410D+00 MO Center= 9.2D-03, 1.5D-02, 2.1D-02, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.734855 2 H s 41 1.734257 3 H s 51 1.734597 4 H s 6 -1.465102 1 N s 9 -1.413267 1 N pz 14 1.271518 1 N s 24 -1.114918 1 N dxx 8 -1.002320 1 N py 27 -0.975372 1 N dyy 5 0.819898 1 N pz Vector 51 Occ=0.000000D+00 E= 4.968802D+00 MO Center= -6.8D-02, -3.2D-02, -4.0D-02, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 2.547321 2 H s 7 -2.072796 1 N px 24 -1.358556 1 N dxx 41 -1.347794 3 H s 11 -1.317033 1 N px 51 -1.197942 4 H s 37 -1.160654 2 H px 3 1.041545 1 N px 27 0.860657 1 N dyy 28 -0.854496 1 N dyz Vector 52 Occ=0.000000D+00 E= 4.968841D+00 MO Center= 2.1D-02, -4.5D-02, -6.9D-02, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 -2.248899 4 H s 41 2.162489 3 H s 8 -1.778850 1 N py 25 1.457859 1 N dxy 9 1.292297 1 N pz 12 -1.130348 1 N py 26 -1.039512 1 N dxz 19 -1.006859 1 N dxy 48 -0.979289 3 H py 59 0.949276 4 H pz Vector 53 Occ=0.000000D+00 E= 5.096758D+00 MO Center= -5.4D-02, -7.9D-02, -1.1D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 2.006573 4 H s 41 -1.556857 3 H s 12 1.293672 1 N py 19 -1.186573 1 N dxy 29 -1.126141 1 N dzz 13 -1.067078 1 N pz 8 1.006652 1 N py 27 0.945228 1 N dyy 9 -0.830326 1 N pz 23 0.688659 1 N dzz Vector 54 Occ=0.000000D+00 E= 5.096780D+00 MO Center= -4.1D-02, -7.7D-02, -1.1D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 2.058789 2 H s 11 -1.577398 1 N px 41 -1.418796 3 H s 20 1.393378 1 N dxz 26 -1.346485 1 N dxz 7 -1.227874 1 N px 22 -0.960384 1 N dyz 25 -0.843566 1 N dxy 24 -0.828251 1 N dxx 37 -0.799762 2 H px Vector 55 Occ=0.000000D+00 E= 5.197047D+00 MO Center= -1.2D-02, -2.0D-02, -2.8D-02, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.302322 1 N s 22 1.376395 1 N dyz 28 -0.911209 1 N dyz 20 0.841260 1 N dxz 19 0.596704 1 N dxy 26 -0.556982 1 N dxz 31 -0.558149 2 H s 41 -0.558211 3 H s 51 -0.558497 4 H s 59 0.478480 4 H pz Vector 56 Occ=0.000000D+00 E= 5.870672D+00 MO Center= -1.4D-01, 1.7D-02, 8.6D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.838220 1 N py 19 -0.770922 1 N dxy 23 -0.731651 1 N dzz 56 -0.686673 4 H pz 9 -0.642454 1 N pz 45 0.637259 3 H py 21 0.625745 1 N dyy 20 0.597684 1 N dxz 22 0.528380 1 N dyz 52 -0.446252 4 H s Vector 57 Occ=0.000000D+00 E= 5.870911D+00 MO Center= 1.6D-01, 1.4D-02, -4.3D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.995232 1 N px 18 0.953352 1 N dxx 34 0.841235 2 H px 21 -0.627464 1 N dyy 45 -0.496013 3 H py 32 0.484400 2 H s 11 -0.479834 1 N px 3 -0.418958 1 N px 22 0.371878 1 N dyz 23 -0.325913 1 N dzz Vector 58 Occ=0.000000D+00 E= 1.267382D+01 MO Center= -4.2D-02, -6.9D-02, -9.7D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 7.241768 1 N s 10 4.415389 1 N s 23 -3.241898 1 N dzz 18 -3.222323 1 N dxx 21 -3.229916 1 N dyy 24 -2.396841 1 N dxx 27 -2.384741 1 N dyy 29 -2.365617 1 N dzz 2 -1.892645 1 N s 14 -0.725650 1 N s Vector 59 Occ=0.000000D+00 E= 4.990932D+01 MO Center= -4.4D-02, -7.2D-02, -1.0D-01, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.453058 1 N s 10 4.727975 1 N s 2 -4.378688 1 N s 1 2.627287 1 N s 23 -2.508613 1 N dzz 18 -2.488512 1 N dxx 21 -2.496324 1 N dyy 24 -2.407164 1 N dxx 27 -2.395164 1 N dyy 29 -2.376163 1 N dzz Final MO vectors ---------------- global array: alpha evecs[1:59,1:59], handle: -995 1 2 3 4 5 6 ----------- ----------- ----------- ----------- ----------- ----------- 1 0.56030 -0.11005 -0.00001 -0.00001 0.03346 -0.02530 2 0.45915 -0.16995 -0.00002 -0.00002 0.05388 -0.03912 3 0.00051 0.01336 0.03014 0.20662 0.08443 0.00630 4 0.00084 0.02186 0.17255 -0.06834 0.13821 0.01048 5 0.00118 0.03082 -0.13548 -0.04107 0.19476 0.01487 6 0.02100 0.48313 -0.00002 0.00009 -0.18832 0.26173 7 -0.00029 0.02239 0.04357 0.29866 0.12258 0.01140 8 -0.00047 0.03664 0.24941 -0.09876 0.20067 0.01897 9 -0.00067 0.05167 -0.19585 -0.05937 0.28285 0.02684 10 0.02174 0.26529 0.00020 0.00017 -0.23954 -0.35507 11 -0.00043 0.00839 0.02802 0.19170 0.11479 0.00030 12 -0.00071 0.01369 0.16017 -0.06339 0.18807 0.00087 13 -0.00100 0.01927 -0.12576 -0.03816 0.26550 0.00135 14 -0.00505 0.02416 0.00025 0.00037 -0.02187 2.02571 15 0.00003 0.00003 0.00195 0.01382 0.04067 0.09215 16 0.00005 0.00003 0.01158 -0.00450 0.06693 0.15196 17 0.00007 0.00002 -0.00903 -0.00267 0.09466 0.21603 18 -0.00783 0.01106 0.00195 0.01334 -0.00337 0.00410 19 -0.00017 -0.00230 -0.00569 0.00721 0.00249 -0.00012 20 -0.00023 -0.00323 0.00596 0.00812 0.00352 -0.00017 21 -0.00792 0.00988 0.01043 -0.00873 -0.00209 0.00404 22 -0.00038 -0.00530 0.00836 0.00108 0.00576 -0.00026 23 -0.00805 0.00802 -0.01238 -0.00460 -0.00008 0.00395 24 -0.01126 0.02562 0.00150 0.01065 -0.03379 0.07968 25 0.00024 -0.00285 0.00948 0.01282 0.01616 0.00290 26 0.00034 -0.00404 -0.00238 0.02042 0.02268 0.00425 27 -0.01114 0.02417 0.01373 -0.00587 -0.02552 0.08119 28 0.00056 -0.00658 0.00881 -0.01008 0.03720 0.00679 29 -0.01095 0.02188 -0.01535 -0.00471 -0.01246 0.08355 30 0.00008 0.09188 0.02488 0.17047 0.04225 -0.00543 31 0.00226 0.07592 0.03409 0.23371 0.09672 0.01194 32 -0.00026 0.00617 0.01236 0.08497 0.00808 -0.22524 33 0.00073 -0.00121 0.00053 0.00328 -0.00091 -0.76631 34 0.00051 -0.00946 -0.00176 -0.01208 -0.00224 -0.00381 35 0.00001 0.00002 0.00414 -0.00251 0.00442 0.00046 36 0.00001 0.00003 -0.00352 -0.00217 0.00624 0.00065 37 -0.00136 -0.00776 -0.00326 -0.02231 -0.01771 -0.01821 38 0.00001 0.00100 0.01002 -0.00482 0.01222 -0.00077 39 0.00002 0.00143 -0.00814 -0.00354 0.01717 -0.00114 40 0.00008 0.09187 0.13519 -0.10677 0.04227 -0.00539 41 0.00226 0.07596 0.18537 -0.14650 0.09670 0.01193 42 -0.00026 0.00624 0.06740 -0.05358 0.00762 -0.22549 43 0.00073 -0.00123 0.00256 -0.00208 -0.00106 -0.77160 44 -0.00017 0.00317 0.00476 0.00193 0.00435 0.00163 45 0.00049 -0.00887 -0.00881 0.00863 -0.00023 -0.00340 46 -0.00004 0.00086 -0.00309 -0.00121 0.00667 0.00100 47 0.00046 0.00337 0.01027 0.00545 0.01585 0.00555 48 -0.00127 -0.00691 -0.01586 0.01659 -0.01141 -0.01732 49 0.00014 0.00212 -0.00663 -0.00350 0.01939 0.00058 50 0.00008 0.09188 -0.16008 -0.06370 0.04224 -0.00540 51 0.00227 0.07599 -0.21947 -0.08737 0.09634 0.01213 52 -0.00026 0.00628 -0.08010 -0.03194 0.00721 -0.22696 53 0.00073 -0.00122 -0.00313 -0.00128 -0.00110 -0.77512 54 -0.00017 0.00317 -0.00401 0.00321 0.00435 0.00164 55 -0.00019 0.00374 -0.00114 -0.00383 0.00637 0.00206 56 0.00045 -0.00809 0.01116 0.00476 0.00199 -0.00289 57 0.00046 0.00340 -0.00836 0.00816 0.01581 0.00545 58 0.00055 0.00427 -0.00152 -0.00870 0.02206 0.00630 59 -0.00116 -0.00579 0.02044 0.00892 -0.00415 -0.01628 7 8 9 10 11 12 ----------- ----------- ----------- ----------- ----------- ----------- 1 0.00002 0.00004 -0.00793 0.00018 0.00005 0.04637 2 0.00003 0.00005 -0.01894 0.00031 0.00009 0.08540 3 -0.00225 -0.04710 -0.03657 0.00208 0.00617 -0.00855 4 -0.04026 0.01156 -0.05973 0.00473 -0.00322 -0.01416 5 0.02962 0.01216 -0.08421 -0.00478 -0.00069 -0.02005 6 -0.00022 -0.00060 -0.21492 0.00093 -0.00019 0.32717 7 -0.00330 -0.06923 -0.05072 -0.00363 -0.00981 -0.01974 8 -0.05919 0.01701 -0.08286 -0.00795 0.00487 -0.03274 9 0.04350 0.01786 -0.11682 0.00644 0.00036 -0.04644 10 0.00073 0.00198 0.48030 -0.00865 -0.00141 -2.72965 11 0.00522 0.10243 -0.20784 -0.07705 -0.21812 0.01226 12 0.08761 -0.02511 -0.33951 -0.17271 0.11130 0.01761 13 -0.06366 -0.02644 -0.47987 0.15457 0.01465 0.02145 14 -0.00101 0.00028 2.56492 0.05317 0.02345 7.12135 15 -0.02409 -0.47630 0.58452 1.02204 2.89195 0.27358 16 -0.40700 0.11770 0.96693 2.29806 -1.46906 0.45563 17 0.29810 0.12362 1.37710 -2.05783 -0.20319 0.66547 18 -0.00015 -0.00308 -0.00478 -0.00164 -0.00467 0.00509 19 0.00106 -0.00175 -0.00095 0.00474 -0.00207 0.00038 20 -0.00093 -0.00235 -0.00132 -0.00363 0.00071 0.00059 21 -0.00272 0.00170 -0.00529 -0.00196 0.00387 0.00529 22 -0.00196 -0.00011 -0.00216 -0.00308 -0.00216 0.00093 23 0.00286 0.00136 -0.00606 0.00362 0.00078 0.00560 24 0.00109 0.02297 -0.18182 -0.03089 -0.09065 0.34091 25 -0.01879 0.00626 0.01088 0.05758 -0.05022 0.00424 26 0.01391 0.00693 0.01567 -0.06066 -0.02080 0.00656 27 0.01607 -0.01444 -0.17633 -0.04965 0.07549 0.34287 28 0.01226 0.00957 0.02550 -0.05987 -0.01627 0.01058 29 -0.01732 -0.00927 -0.16775 0.08372 0.01521 0.34571 30 -0.00071 -0.01559 -0.02360 -0.02369 -0.06704 0.00459 31 -0.00365 -0.06867 0.25031 0.09619 0.27041 0.14156 32 -0.01261 -0.28276 -0.99180 -0.88743 -2.49091 -0.97164 33 0.14969 3.09145 -0.20461 -0.81230 -2.28811 -1.14139 34 0.00015 0.00311 0.00135 -0.00373 -0.01066 0.00917 35 -0.00050 0.00012 0.00004 0.00274 -0.00198 0.00117 36 0.00036 0.00012 0.00007 -0.00261 -0.00052 0.00166 37 0.00314 0.06326 -0.08344 -0.01309 -0.03758 0.03218 38 -0.00474 0.00326 0.00824 0.02794 -0.01839 -0.00874 39 0.00364 0.00410 0.01171 -0.02546 -0.00298 -0.01184 40 -0.01313 0.00844 -0.02380 -0.04628 0.05386 0.00452 41 -0.05776 0.03709 0.25069 0.18684 -0.21657 0.14239 42 -0.23778 0.15114 -1.00114 -1.72624 1.99243 -0.97240 43 2.60121 -1.67289 -0.20637 -1.58351 1.84008 -1.14687 44 -0.00107 0.00009 -0.00042 0.00438 -0.00017 -0.00208 45 0.00242 -0.00174 0.00125 -0.00643 0.00898 0.00913 46 0.00008 0.00034 -0.00005 -0.00185 -0.00101 0.00094 47 -0.01841 0.00599 0.03444 0.02908 0.01609 -0.01800 48 0.05018 -0.03382 -0.07467 -0.01886 0.03733 0.02600 49 0.00060 0.00328 0.01957 -0.02120 -0.00753 -0.01534 50 0.01390 0.00714 -0.02405 0.06972 0.01302 0.00403 51 0.06088 0.03141 0.25184 -0.27935 -0.05176 0.14509 52 0.25027 0.12805 -1.01116 2.57699 0.47958 -0.98880 53 -2.74929 -1.41534 -0.21989 2.37507 0.43992 -1.16592 54 0.00108 -0.00001 -0.00040 -0.00352 0.00260 -0.00207 55 0.00081 0.00082 -0.00045 -0.00277 -0.00282 -0.00211 56 -0.00245 -0.00129 0.00111 0.01034 0.00217 0.00886 57 0.01874 0.00419 0.03451 -0.01266 0.03103 -0.01752 58 0.01723 0.01269 0.04310 -0.00150 -0.02371 -0.02312 59 -0.05029 -0.02624 -0.06407 0.04027 0.00959 0.01906 13 14 15 16 17 18 ----------- ----------- ----------- ----------- ----------- ----------- 1 -0.00017 0.00027 -0.02415 -0.00003 0.00003 0.00004 2 -0.00028 0.00045 -0.04115 -0.00005 0.00004 0.00005 3 -0.02940 0.14706 0.02436 -0.02563 0.06694 -0.00397 4 -0.12115 -0.05621 0.03658 -0.05272 -0.03586 0.01606 5 0.09937 -0.02502 0.05007 0.04850 -0.00358 -0.00969 6 -0.00124 0.00119 -0.11483 0.00068 -0.00055 -0.00154 7 -0.05084 0.25440 0.03983 -0.04049 0.10574 -0.01786 8 -0.20957 -0.09720 0.05940 -0.08334 -0.05661 0.07335 9 0.17170 -0.04313 0.08091 0.07658 -0.00561 -0.04420 10 0.02529 -0.03995 3.19744 -0.00239 0.00218 0.00633 11 -0.25572 1.28430 0.36954 -0.20998 0.54803 -0.27329 12 -1.05734 -0.49530 0.57485 -0.43167 -0.29350 1.13110 13 0.87223 -0.22348 0.79554 0.39701 -0.02885 -0.68324 14 0.09639 -0.14853 10.98953 -0.00253 0.00315 0.00462 15 0.16438 -0.78727 0.63238 0.57512 -1.50325 0.11888 16 0.65045 0.28075 1.05453 1.18272 0.80562 -0.48749 17 -0.51058 0.10930 1.49832 -1.08893 0.08093 0.29590 18 0.00215 -0.01085 -0.00399 0.01062 -0.02772 0.00168 19 -0.00909 -0.00415 0.00591 -0.03343 -0.01185 -0.02571 20 0.00745 -0.00177 0.00820 0.02305 0.01019 0.03182 21 0.00637 0.00790 -0.00075 0.00920 0.02353 -0.02114 22 0.00652 -0.00436 0.01351 0.01899 -0.01634 -0.02114 23 -0.00853 0.00293 0.00408 -0.01979 0.00417 0.01938 24 -0.02173 0.10414 -0.10147 -0.00451 0.01243 -0.01339 25 0.03624 0.06112 -0.00458 0.00919 0.00692 0.00237 26 -0.04763 0.06613 -0.00545 -0.00893 0.00129 -0.02875 27 -0.08057 -0.07118 -0.10599 -0.00609 -0.01103 0.07202 28 -0.06617 0.00122 -0.01096 -0.00849 0.00306 0.05305 29 0.09949 -0.02990 -0.11125 0.01151 -0.00206 -0.06103 30 0.00736 -0.03806 -0.04124 0.04623 -0.12085 0.00333 31 0.10024 -0.50827 -0.39818 0.53108 -1.38740 0.23374 32 0.37130 -1.99190 -4.49345 -1.13522 2.96807 -0.14900 33 -0.53443 2.63549 -0.50775 -0.03713 0.09758 -0.04121 34 0.00354 -0.01828 -0.02084 -0.01020 0.02667 -0.00197 35 -0.00419 -0.00334 0.00358 0.00203 -0.00294 0.02465 36 0.00404 -0.00271 0.00498 0.00119 -0.00481 -0.02315 37 -0.04077 0.20956 0.24608 0.05333 -0.13956 -0.03625 38 0.02486 0.01092 -0.01313 -0.20060 -0.04097 -0.46789 39 -0.02030 0.00428 -0.01802 0.11703 0.09558 0.47184 40 0.02923 0.02652 -0.04059 0.08151 0.10060 -0.01412 41 0.38993 0.35124 -0.38869 0.93649 1.15398 -1.03283 42 1.53372 1.44149 -4.45879 -2.00273 -2.47079 0.63666 43 -2.01653 -1.76289 -0.55373 -0.06548 -0.08129 0.18455 44 -0.00632 0.00062 0.00982 0.00843 0.00904 0.01526 45 0.01304 0.01370 -0.01771 -0.01578 -0.01985 0.01558 46 0.00352 -0.00116 0.00697 0.00434 0.00626 0.01115 47 0.06744 0.02571 -0.09166 -0.20562 0.06767 -0.45852 48 -0.14803 -0.14551 0.22179 0.03305 0.13572 -0.01999 49 -0.00398 0.02031 -0.03952 0.06196 -0.13074 -0.33669 50 -0.03759 0.01310 -0.04031 -0.12790 0.02041 0.01098 51 -0.49898 0.17251 -0.38253 -1.46812 0.23390 0.79993 52 -2.01907 0.72760 -4.44075 3.14261 -0.50256 -0.49776 53 2.53531 -0.84913 -0.58210 0.10257 -0.01639 -0.14300 54 0.00572 0.00303 0.00977 -0.01233 0.00109 -0.02413 55 0.00321 -0.00478 0.01243 -0.01524 0.00306 0.00456 56 -0.01738 0.00634 -0.01423 0.02114 -0.00343 -0.01509 57 -0.07330 -0.00246 -0.09086 0.10804 0.18805 0.59588 58 -0.06882 0.04432 -0.10998 0.07670 -0.15707 0.07083 59 0.18196 -0.06539 0.19370 -0.09549 0.02887 0.11714 19 20 21 22 23 24 ----------- ----------- ----------- ----------- ----------- ----------- 1 0.00002 0.06897 0.01682 0.00016 0.00005 -0.03621 2 0.00003 0.09090 0.02155 0.00013 0.00006 -0.02603 3 0.01780 -0.02009 -0.05244 -0.03516 -0.23663 -0.06392 4 -0.00038 -0.03309 -0.08557 -0.19720 0.07912 -0.10478 5 -0.00756 -0.04667 -0.12085 0.15589 0.04667 -0.14615 6 -0.00049 -2.08700 -0.98617 -0.01102 -0.00206 2.74606 7 0.08066 -0.02674 -0.10528 -0.04382 -0.29612 -0.12057 8 -0.00136 -0.04419 -0.17206 -0.24671 0.09925 -0.19760 9 -0.03425 -0.06221 -0.24275 0.19543 0.05855 -0.27631 10 0.00156 7.30364 6.69075 0.01732 0.00202 -3.62287 11 1.23935 0.25216 0.58222 0.53833 3.61437 0.67715 12 -0.01637 0.41420 0.94976 3.01278 -1.20804 1.11031 13 -0.52560 0.58665 1.34296 -2.37913 -0.71317 1.54303 14 -0.00769 3.98997 -4.85394 -0.02467 -0.00066 5.95725 15 -0.53614 0.35636 -0.40744 -0.20082 -1.33876 0.08970 16 0.00654 0.58158 -0.66547 -1.11828 0.44752 0.14573 17 0.22563 0.81856 -0.93958 0.87826 0.26405 0.21435 18 -0.00771 -0.03006 -0.01826 -0.00578 -0.03753 0.04357 19 -0.03617 -0.00367 0.01162 0.01898 -0.01880 -0.00544 20 -0.03597 -0.00521 0.01640 -0.01835 -0.01975 -0.00781 21 -0.00578 -0.03199 -0.01226 -0.02824 0.02485 0.04073 22 0.02483 -0.00846 0.02678 -0.02302 -0.00529 -0.01273 23 0.01347 -0.03501 -0.00293 0.03355 0.01256 0.03652 24 0.05707 -0.96665 -0.38126 0.07796 0.56336 1.63580 25 0.06106 -0.06054 -0.04178 -0.35354 0.24786 -0.10858 26 0.07913 -0.08537 -0.05938 0.31197 0.22833 -0.15050 27 -0.00928 -0.99736 -0.40330 0.38991 -0.38118 1.58101 28 -0.01582 -0.13969 -0.09720 0.33802 0.13341 -0.24690 29 -0.04833 -1.04610 -0.43668 -0.48644 -0.18579 1.49104 30 -0.01454 0.11949 0.01187 0.00662 0.04540 0.05360 31 -1.05794 0.24734 -1.80171 -0.30031 -2.01903 -0.69205 32 0.66151 -3.20130 1.00379 -0.20009 -1.38464 -1.73379 33 0.18707 0.16002 0.50893 0.29961 1.99021 -0.46029 34 0.00884 -0.01824 -0.00678 0.00181 0.01185 -0.01157 35 0.01813 0.00200 -0.00678 0.00398 -0.00510 0.00285 36 0.01280 0.00286 -0.00955 -0.00426 -0.00572 0.00400 37 0.16601 0.41365 0.56962 0.17497 1.18632 0.75550 38 -0.41751 -0.07177 0.14177 -0.06056 0.08521 -0.08948 39 -0.33902 -0.10192 0.19973 0.06757 0.09733 -0.12584 40 0.00457 0.11943 0.01190 0.03577 -0.02853 0.05368 41 0.32603 0.24664 -1.80022 -1.59645 1.27327 -0.69392 42 -0.20230 -3.20099 1.00605 -1.08841 0.87046 -1.73504 43 -0.05643 0.16133 0.50651 1.57658 -1.25232 -0.45795 44 0.02454 0.00769 -0.00326 -0.00307 0.00844 0.00616 45 0.00371 -0.01627 -0.00924 0.00820 -0.00473 -0.00964 46 -0.02244 0.00452 -0.00929 -0.00784 0.00232 0.00516 47 -0.42892 -0.19662 -0.07388 -0.30903 0.15362 -0.32507 48 -0.16202 0.35809 0.59393 0.89112 -0.73852 0.67225 49 0.47588 -0.14137 0.15676 0.03381 0.03431 -0.19711 50 0.01001 0.11935 0.01191 -0.04282 -0.01679 0.05342 51 0.72959 0.24433 -1.80243 1.90261 0.75079 -0.68243 52 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-0.04509 45 -0.44228 -0.33253 0.19094 -0.20146 0.14201 0.11829 46 0.19030 0.29517 -0.11961 -0.03669 0.00900 0.03271 47 -0.49659 0.09064 -0.29606 0.18972 -0.48676 0.02674 48 0.97841 -0.60048 0.55801 -0.97929 0.47189 0.56874 49 -0.32383 -0.13462 0.09434 0.03215 0.00572 -0.29701 50 0.04780 0.00618 -0.13964 -0.26209 0.13672 -0.04358 51 -1.54945 1.73460 -1.19794 -2.24890 2.00657 -0.63891 52 -0.88873 -0.63968 -0.02098 -0.03932 0.04815 -0.01522 53 -0.00635 -0.04198 0.10896 0.20446 -0.23893 0.07609 54 0.25287 0.28777 0.11861 -0.17750 0.02571 -0.03781 55 0.32588 0.38851 -0.17342 -0.04386 0.03830 0.00859 56 -0.35423 -0.21631 0.12665 0.21140 -0.17559 0.05404 57 -0.49656 0.09066 -0.28257 -0.20938 0.43100 0.22759 58 -0.62907 0.07143 -0.07113 -0.35963 0.33237 -0.36262 59 0.81604 -0.61133 0.49444 0.94928 -0.58932 0.21173 55 56 57 58 59 ----------- ----------- ----------- ----------- ----------- 1 0.02609 -0.00000 -0.00001 -0.12022 2.62729 2 0.02049 -0.00001 -0.00003 -1.89265 -4.37869 3 0.00450 -0.04653 -0.41896 0.00413 0.00205 4 0.00748 -0.35295 0.12591 0.00675 0.00337 5 0.01048 0.27052 0.09224 0.00951 0.00476 6 -0.14359 0.00005 0.00029 7.24177 5.45306 7 -0.02443 0.11053 0.99523 -0.01669 -0.01271 8 -0.04005 0.83822 -0.29904 -0.02733 -0.02088 9 -0.05634 -0.64245 -0.21905 -0.03850 -0.02943 10 2.30232 -0.00013 -0.00018 4.41539 4.72798 11 0.08851 -0.05330 -0.47983 -0.06475 -0.07625 12 0.14507 -0.40431 0.14429 -0.10602 -0.12488 13 0.20474 0.30986 0.10563 -0.14943 -0.17604 14 0.37025 -0.00004 -0.00015 -0.72565 -0.99168 15 0.01884 0.00771 0.06945 0.01517 0.00909 16 0.03077 0.05853 -0.02091 0.02482 0.01489 17 0.04333 -0.04487 -0.01531 0.03498 0.02098 18 -0.38548 0.10589 0.95335 -3.22232 -2.48851 19 0.59670 -0.77092 0.30437 -0.01483 -0.01521 20 0.84126 0.59768 0.24207 -0.02091 -0.02144 21 -0.07970 0.62575 -0.62746 -3.22992 -2.49632 22 1.37640 0.52838 0.37188 -0.03421 -0.03509 23 0.40218 -0.73165 -0.32591 -3.24190 -2.50861 24 0.14546 -0.01423 -0.12786 -2.39684 -2.40716 25 -0.39502 0.20305 0.01428 0.02366 0.02352 26 -0.55698 -0.13545 0.06694 0.03335 0.03316 27 -0.05696 -0.04486 0.09335 -2.38474 -2.39516 28 -0.91121 -0.05293 -0.12824 0.05456 0.05425 29 -0.37588 0.05910 0.03479 -2.36562 -2.37616 30 0.07485 -0.03058 -0.27532 -0.05439 -0.02986 31 -0.55815 -0.00676 -0.06129 0.35349 0.34814 32 -0.42079 0.05382 0.48440 -0.13687 -0.07632 33 0.03323 -0.02993 -0.26951 0.11925 0.14548 34 -0.36818 0.09345 0.84124 0.07850 0.12022 35 -0.03806 -0.07085 0.03830 -0.00081 -0.00043 36 -0.05366 0.05732 0.03653 -0.00114 -0.00060 37 0.43455 -0.03199 -0.28778 -0.16900 -0.21397 38 0.11964 -0.02490 -0.01350 0.00358 0.00391 39 0.16863 0.01388 -0.02445 0.00505 0.00551 40 0.07483 -0.22301 0.16403 -0.05437 -0.02982 41 -0.55821 -0.04943 0.03632 0.35349 0.34819 42 -0.42083 0.39255 -0.28863 -0.13679 -0.07625 43 0.03330 -0.21845 0.16069 0.11922 0.14544 44 0.09175 -0.25165 0.09231 -0.02683 -0.04041 45 -0.36192 0.63726 -0.49601 0.07336 0.11265 46 -0.02329 0.00418 0.05651 -0.00809 -0.01119 47 -0.04742 0.05337 -0.06814 0.05927 0.07452 48 0.45903 -0.22868 0.15966 -0.15716 -0.19925 49 0.13677 0.01031 0.01097 0.02010 0.02454 50 0.07482 0.25356 0.11111 -0.05438 -0.02982 51 -0.55850 0.05625 0.02466 0.35346 0.34819 52 -0.42082 -0.44625 -0.19546 -0.13680 -0.07626 53 0.03333 0.24838 0.10883 0.11922 0.14544 54 0.09174 0.26576 0.03486 -0.02683 -0.04041 55 0.09762 0.24929 0.16663 -0.03188 -0.04780 56 -0.34923 -0.68667 -0.30623 0.06657 0.10262 57 -0.04746 -0.06702 -0.05476 0.05926 0.07452 58 -0.02264 -0.09251 -0.02265 0.07092 0.08901 59 0.47848 0.24102 0.10391 -0.14167 -0.17993 center of mass -------------- x = -0.02920817 y = -0.04780580 z = -0.06739354 moments of inertia (a.u.) ------------------ 6.421882177908 0.633795949958 0.893529889658 0.633795949958 7.071236686107 1.462297857705 0.893529889658 1.462297857705 8.095465555653 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 0.259117 0.129558 0.129558 -0.000000 1 0 1 0 0.423536 0.211768 0.211768 -0.000000 1 0 0 1 0.596688 0.298344 0.298344 0.000000 2 2 0 0 -4.921274 -4.619415 -4.619415 4.317556 2 1 1 0 -0.451168 0.105962 0.105962 -0.663091 2 1 0 1 -0.636269 0.149279 0.149279 -0.934828 2 0 2 0 -5.384011 -4.511078 -4.511078 3.638146 2 0 1 1 -1.040444 0.244725 0.244725 -1.529893 2 0 0 2 -6.114917 -4.340746 -4.340746 2.566575 Task times cpu: 6.9s wall: 7.0s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-m06-2x-108380.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 0.52651901942421908 Task times cpu: 1.9s wall: 1.9s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-m06-2x-108380.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 8.45114982453935154E-002 Task times cpu: 1.9s wall: 1.9s 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: 258 258 2004 583 715 0 0 974 number of processes/call 3.85e+00 3.10e+00 3.92e+00 0.00e+00 0.00e+00 bytes total: 1.05e+07 2.14e+06 4.57e+06 0.00e+00 0.00e+00 7.79e+03 bytes remote: 6.18e+06 9.82e+05 2.76e+06 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 277728 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 51 current total bytes 0 0 maximum total bytes 80120 29292856 maximum total K-bytes 81 29293 maximum total M-bytes 1 30 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: 10.7s wall: 10.9s # MYMACHINENAME: Eric Bylaska - arrow11.emsl.pnl.gov :MYMACHINENAME