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 116784 ######################## # # NWChemJobId: 601f89ca9cd36455a5e3f4a0 # # NWChem Input Generation (tnt_submit5) - The current time is Sat Feb 6 22:33:41 2021 # - adding tag homolumoresubmitjob:59913: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 = 116784 # - mformula = H3N1 # - name = /srv/arrows/Projects/Work/homolumo-59913.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD} 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 = b3lyp # - basis = 6-311++G(2d,2p) # - basisHZ = default # - theory_property = dft # - property_pspw4 = False # - property_paw = False # - xc_property = b3lyp # - basis_property = 6-311++G(2d,2p) # - basisHZ_property = default # - type = cb # - 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: cb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1" #machinejob:Shirky #vtag= homolumoresubmitjob:59913:homolumoresubmitjob osmiles:N:osmiles echo start dft-b3lyp-116784 memory 1900 mb charge 0 geometry units angstroms print xyz noautosym noautoz N -0.037708 -0.061708 -0.086991 H 0.974833 -0.037003 -0.052160 H -0.355088 0.899302 -0.139834 H -0.355090 -0.429214 0.802541 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 b3lyp iterations 5001 end 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-116784.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-116784.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 116784 ######################## ================================================================================ 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 = Sun Feb 7 08:29:04 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-116784. data base = /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-116784.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: cb theory=dft xc=b3lyp 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 -0.03777790 -0.06182090 -0.08715200 2 H 1.0000 0.97476310 -0.03711590 -0.05232100 3 H 1.0000 -0.35515790 0.89918910 -0.13999500 4 H 1.0000 -0.35515990 -0.42932690 0.80238000 Atomic Mass ----------- N 14.003070 H 1.007825 Effective nuclear repulsion energy (a.u.) 11.9399979346 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 -0.0000000000 XYZ format geometry ------------------- 4 geometry N -0.03777790 -0.06182090 -0.08715200 H 0.97476310 -0.03711590 -0.05232100 H -0.35515790 0.89918910 -0.13999500 H -0.35515990 -0.42932690 0.80238000 ============================================================================== 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 ============================================================================== 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 NWChem DFT Module ----------------- swnc: cb 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 -0.07138988 -0.11682456 -0.16469340 1.890 2 1.84203516 -0.07013888 -0.09887235 1.200 3 -0.67115111 1.69922101 -0.26455219 1.200 4 -0.67115489 -0.81131020 1.51627834 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 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -55.80742251 Non-variational initial energy ------------------------------ Total energy = -56.213499 1-e energy = -98.150991 2-e energy = 29.997494 HOMO = -0.383966 LUMO = 0.017327 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 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 -56.5597617416 -6.85D+01 9.76D-03 3.42D-01 0.8 d= 0,ls=0.0,diis 2 -56.5610215804 -1.26D-03 5.66D-03 2.44D-01 1.3 d= 0,ls=0.0,diis 3 -56.5826562732 -2.16D-02 1.13D-03 4.28D-02 1.9 d= 0,ls=0.0,diis 4 -56.5868382210 -4.18D-03 3.01D-04 2.52D-04 2.4 d= 0,ls=0.0,diis 5 -56.5868644198 -2.62D-05 1.08D-05 1.87D-06 2.9 d= 0,ls=0.0,diis 6 -56.5868646303 -2.10D-07 1.68D-06 1.96D-08 3.5 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 -56.5910569778 -4.19D-03 4.17D-03 3.72D-03 4.2 d= 0,ls=0.0,diis 2 -56.5921758045 -1.12D-03 5.91D-04 1.10D-03 5.0 d= 0,ls=0.0,diis 3 -56.5922482590 -7.25D-05 2.75D-04 6.77D-04 5.7 d= 0,ls=0.0,diis 4 -56.5923176977 -6.94D-05 1.02D-04 9.06D-06 6.4 d= 0,ls=0.0,diis 5 -56.5923187690 -1.07D-06 1.36D-05 2.33D-07 7.2 d= 0,ls=0.0,diis 6 -56.5923188065 -3.75D-08 1.72D-06 8.79D-10 7.9 Total DFT energy = -56.592318806491 One electron energy = -99.692030551049 Coulomb energy = 39.177845020244 Exchange-Corr. energy = -8.027408030366 Nuclear repulsion energy = 11.939997934643 COSMO energy = 0.009276820038 Numeric. integr. density = 9.999998517647 Total iterative time = 7.7s 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 = -56.586864630317 internal energy in solvent = -56.585293171936 delta internal energy = 0.001571458382 ( 0.99 kcal/mol) total free energy in solvent = -56.595795128728 polarization energy contribution = -0.010501956792 ( -6.59 kcal/mol) total free energy in solvent including G(SMD-CDS) = -56.592318806491 G(SMD-CDS) energy contribution = 0.003476322237 ( 2.18 kcal/mol) 1 M fixed-concentration free energy of solvation = -0.005454176173 ( -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 0.256059 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=-4.637930D-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 0.283594 1 N px 31 0.215590 2 H s 3 0.200469 1 N px 11 0.183002 1 N px 51 -0.174796 4 H s 30 0.164537 2 H s 9 -0.144415 1 N pz 50 -0.133546 4 H s 5 -0.102063 1 N pz 13 -0.093347 1 N pz Vector 4 Occ=2.000000D+00 E=-4.637406D-01 MO Center= -1.1D-01, 1.4D-01, 8.0D-03, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.266296 1 N py 41 0.225099 3 H s 4 0.188185 1 N py 12 0.172097 1 N py 40 0.172096 3 H s 51 -0.147653 4 H s 9 -0.144658 1 N pz 50 -0.112892 4 H s 5 -0.102239 1 N pz 7 -0.102053 1 N px Vector 5 Occ=2.000000D+00 E=-2.811939D-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=-1.022576D-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 1.347344 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 -0.244783 4 H s 42 -0.242998 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 2.608012 4 H s 33 -2.272017 2 H s 15 0.348038 1 N px 43 -0.334799 3 H s 17 -0.260423 1 N pz 16 0.152186 1 N py 51 -0.079652 4 H s 7 0.074255 1 N px 31 0.069266 2 H s 59 0.062551 4 H pz Vector 8 Occ=0.000000D+00 E= 3.944052D-02 MO Center= -3.8D-02, 8.1D-01, 6.8D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.817869 3 H s 33 -1.698951 2 H s 53 -1.117253 4 H s 16 -0.354012 1 N py 15 0.259632 1 N px 17 0.137252 1 N pz 41 -0.086131 3 H s 8 -0.075452 1 N py 48 0.072377 3 H py 42 -0.068074 3 H s Vector 9 Occ=0.000000D+00 E= 9.687773D-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 1.580843 1 N s 17 1.223384 1 N pz 16 0.857142 1 N py 52 -0.682558 4 H s 42 -0.668726 3 H s 32 -0.656591 2 H s 15 0.516095 1 N px 10 0.451282 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 2.422945 4 H s 16 2.374965 1 N py 42 -2.220459 3 H s 53 1.793407 4 H s 17 -1.773446 1 N pz 43 -1.639400 3 H s 15 0.238783 1 N px 32 -0.235722 2 H s 33 -0.174486 2 H s 50 0.073750 4 H s Vector 11 Occ=0.000000D+00 E= 1.334597D-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 2.796303 1 N px 32 -2.691749 2 H s 33 -1.980602 2 H s 42 1.525739 3 H s 43 1.132558 3 H s 52 1.136746 4 H s 53 0.841714 4 H s 16 -0.769397 1 N py 17 -0.653760 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 6.660906 1 N s 10 -2.600881 1 N s 53 -1.220495 4 H s 33 -1.212930 2 H s 43 -1.202104 3 H s 52 -0.803960 4 H s 32 -0.788350 2 H s 42 -0.784510 3 H s 17 0.635833 1 N pz 16 0.433637 1 N py Vector 13 Occ=0.000000D+00 E= 1.990277D-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 3.079164 2 H s 53 -2.162398 4 H s 32 -1.535138 2 H s 15 -1.167733 1 N px 11 1.153734 1 N px 52 1.101431 4 H s 43 -0.914121 3 H s 13 -0.501376 1 N pz 17 0.499675 1 N pz 31 -0.493674 2 H s Vector 14 Occ=0.000000D+00 E= 1.991047D-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 3.027290 3 H s 53 -2.301387 4 H s 42 -1.510352 3 H s 52 1.172245 4 H s 16 -1.066629 1 N py 12 1.052758 1 N py 33 -0.718747 2 H s 13 -0.632106 1 N pz 17 0.631105 1 N pz 41 -0.485658 3 H s Vector 15 Occ=0.000000D+00 E= 2.116532D-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 11.046012 1 N s 32 -4.343199 2 H s 42 -4.346107 3 H s 52 -4.341294 4 H s 10 2.923385 1 N s 17 1.551258 1 N pz 16 1.091251 1 N py 13 0.703789 1 N pz 15 0.662244 1 N px 53 -0.609164 4 H s Vector 16 Occ=0.000000D+00 E= 4.800108D-01 MO Center= -7.4D-03, 7.1D-02, 1.1D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -2.986407 4 H s 42 2.865435 3 H s 16 -1.418790 1 N py 51 1.205600 4 H s 41 -1.156598 3 H s 17 1.032091 1 N pz 12 0.343293 1 N py 13 -0.250038 1 N pz 38 0.207187 2 H py 47 0.182751 3 H px Vector 17 Occ=0.000000D+00 E= 4.800776D-01 MO Center= 8.7D-02, 5.7D-02, 7.5D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 3.380705 2 H s 42 -1.790190 3 H s 15 -1.653941 1 N px 52 -1.585204 4 H s 31 -1.363753 2 H s 41 0.722962 3 H s 51 0.640381 4 H s 17 0.440607 1 N pz 11 0.399794 1 N px 16 0.388079 1 N py Vector 18 Occ=0.000000D+00 E= 5.629892D-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 1.012701 1 N py 41 -0.900949 3 H s 51 0.883186 4 H s 13 -0.710501 1 N pz 42 0.673206 3 H s 52 -0.656428 4 H s 38 -0.531907 2 H py 57 0.529916 4 H px 47 -0.519422 3 H px 16 -0.480354 1 N py Vector 19 Occ=0.000000D+00 E= 5.630992D-01 MO Center= 1.4D-01, -5.0D-03, 5.4D-05, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.161245 1 N px 31 -1.025998 2 H s 32 0.769479 2 H s 15 -0.550416 1 N px 58 0.547872 4 H py 51 0.529225 4 H s 49 0.524883 3 H pz 41 0.499640 3 H s 39 -0.424013 2 H pz 52 -0.391151 4 H s Vector 20 Occ=0.000000D+00 E= 5.973090D-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 6.851965 1 N s 14 4.413187 1 N s 32 -3.342112 2 H s 42 -3.345489 3 H s 52 -3.344360 4 H s 6 -1.985325 1 N s 29 -0.964406 1 N dzz 27 -0.915820 1 N dyy 24 -0.884744 1 N dxx 17 0.877247 1 N pz Vector 21 Occ=0.000000D+00 E= 6.559317D-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 5.811328 1 N s 14 -4.259266 1 N s 31 -1.721305 2 H s 41 -1.717251 3 H s 51 -1.719192 4 H s 13 1.427858 1 N pz 12 1.010489 1 N py 17 -0.949167 1 N pz 32 0.848285 2 H s 42 0.849427 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 2.985076 1 N py 13 -2.367450 1 N pz 53 -1.967736 4 H s 51 1.871658 4 H s 43 1.661613 3 H s 41 -1.566460 3 H s 16 -1.246609 1 N py 52 1.171852 4 H s 17 0.977466 1 N pz 42 -0.958234 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 3.581794 1 N px 33 2.098898 2 H s 31 -1.980614 2 H s 15 -1.493102 1 N px 43 -1.316654 3 H s 41 1.256061 3 H s 12 -1.208927 1 N py 32 -1.214196 2 H s 37 1.100542 2 H px 42 0.788390 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 6.707584 1 N s 10 -4.568811 1 N s 6 2.837853 1 N s 32 -1.856247 2 H s 42 -1.848203 3 H s 52 -1.835015 4 H s 24 1.634051 1 N dxx 27 1.579103 1 N dyy 29 1.494408 1 N dzz 13 1.338095 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 -0.043606 1 N s 35 -0.031525 2 H py Vector 26 Occ=0.000000D+00 E= 9.209814D-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 6.589946 1 N s 13 2.137649 1 N pz 6 -1.773985 1 N s 51 -1.523448 4 H s 12 1.514061 1 N py 31 -1.519526 2 H s 41 -1.521520 3 H s 11 0.923095 1 N px 29 -0.922056 1 N dzz 27 -0.834717 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 1.915843 1 N py 13 -1.503997 1 N pz 51 1.350417 4 H s 41 -1.138214 3 H s 49 0.981948 3 H pz 58 -0.804530 4 H py 38 -0.684959 2 H py 39 0.673801 2 H pz 59 -0.670439 4 H pz 11 0.347544 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 2.295832 1 N px 31 -1.439228 2 H s 41 0.903920 3 H s 57 -0.878479 4 H px 47 -0.867309 3 H px 12 -0.766612 1 N py 39 0.750109 2 H pz 38 0.708302 2 H py 51 0.528346 4 H s 48 -0.483388 3 H py Vector 29 Occ=0.000000D+00 E= 1.293313D+00 MO Center= -2.6D-01, -1.7D-02, 3.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.865165 4 H s 42 -1.301456 3 H s 59 -1.117442 4 H pz 48 0.860313 3 H py 25 0.615733 1 N dxy 32 -0.561202 2 H s 58 0.553689 4 H py 8 0.515859 1 N py 16 0.484080 1 N py 57 0.469918 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 1.827109 2 H s 42 -1.401841 3 H s 37 -1.304784 2 H px 48 0.934724 3 H py 7 -0.643284 1 N px 15 -0.603431 1 N px 24 0.577048 1 N dxx 27 -0.463651 1 N dyy 52 -0.428311 4 H s 47 -0.337376 3 H px Vector 31 Occ=0.000000D+00 E= 1.386587D+00 MO Center= 4.4D-02, 7.1D-02, 9.9D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.051818 1 N s 14 2.954353 1 N s 13 2.407285 1 N pz 31 -2.199377 2 H s 41 -2.200407 3 H s 51 -2.201319 4 H s 32 -1.807527 2 H s 42 -1.805890 3 H s 52 -1.805064 4 H s 12 1.707214 1 N py Vector 32 Occ=0.000000D+00 E= 1.538344D+00 MO Center= 3.3D-02, -4.7D-02, -3.9D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.996731 1 N dxz 25 -1.504161 1 N dxy 28 -0.939188 1 N dyz 12 -0.839267 1 N py 57 -0.763179 4 H px 39 -0.722235 2 H pz 38 0.709509 2 H py 29 0.469639 1 N dzz 13 0.449245 1 N pz 48 0.428623 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 1.897129 1 N dxy 28 -1.391965 1 N dyz 26 1.128750 1 N dxz 11 0.890759 1 N px 47 -0.834199 3 H px 49 0.617463 3 H pz 27 0.592703 1 N dyy 58 0.583860 4 H py 38 -0.580227 2 H py 13 -0.462141 1 N pz Vector 34 Occ=0.000000D+00 E= 1.606626D+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 8.851831 1 N s 31 -3.595569 2 H s 41 -3.596396 3 H s 51 -3.597103 4 H s 37 1.991731 2 H px 48 1.949658 3 H py 59 1.871684 4 H pz 28 -1.827099 1 N dyz 13 1.611950 1 N pz 6 1.354173 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 5.101157 4 H s 41 -4.188076 3 H s 12 3.655275 1 N py 13 -2.917344 1 N pz 59 -2.005770 4 H pz 29 -1.796310 1 N dzz 48 1.763017 3 H py 27 1.443777 1 N dyy 28 1.253774 1 N dyz 25 -1.230787 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 5.363877 2 H s 11 -4.402949 1 N px 41 -3.471998 3 H s 37 -2.432850 2 H px 24 -2.065085 1 N dxx 51 -1.890428 4 H s 12 1.548796 1 N py 48 1.524246 3 H py 27 1.420663 1 N dyy 7 -1.122630 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 4.264333 1 N s 24 -3.562950 1 N dxx 27 -3.437442 1 N dyy 29 -3.239331 1 N dzz 6 -2.865090 1 N s 31 2.812929 2 H s 41 2.812182 3 H s 51 2.811005 4 H s 13 -1.310353 1 N pz 37 -1.153439 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 2.480578 2 H s 51 -1.887512 4 H s 30 -1.325990 2 H s 32 -1.301546 2 H s 50 1.009569 4 H s 52 0.990821 4 H s 11 -0.655581 1 N px 37 -0.651918 2 H px 41 -0.589791 3 H s 7 -0.537576 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 2.520910 3 H s 51 -1.773440 4 H s 40 -1.348177 3 H s 42 -1.323205 3 H s 50 0.948068 4 H s 52 0.930504 4 H s 31 -0.750348 2 H s 48 -0.627175 3 H py 12 -0.606992 1 N py 8 -0.498195 1 N py Vector 40 Occ=0.000000D+00 E= 2.782979D+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 9.263138 1 N s 31 -3.981917 2 H s 41 -3.983723 3 H s 51 -3.982934 4 H s 14 -3.785130 1 N s 13 1.876710 1 N pz 12 1.331342 1 N py 32 1.130953 2 H s 42 1.131841 3 H s 52 1.131400 4 H s Vector 41 Occ=0.000000D+00 E= 3.690847D+00 MO Center= 2.5D-01, -8.2D-02, 1.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.895944 2 H s 34 -0.802154 2 H px 32 -0.797728 2 H s 24 -0.699440 1 N dxx 51 -0.650703 4 H s 11 -0.628730 1 N px 52 0.580582 4 H s 56 0.530260 4 H pz 37 0.489980 2 H px 28 -0.461490 1 N dyz Vector 42 Occ=0.000000D+00 E= 3.690883D+00 MO Center= -1.7D-01, 2.1D-01, 8.0D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.893002 3 H s 42 -0.795708 3 H s 45 -0.795481 3 H py 25 0.686776 1 N dxy 51 -0.658154 4 H s 52 0.586101 4 H s 27 -0.581881 1 N dyy 12 -0.577879 1 N py 56 0.556952 4 H pz 48 0.468189 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 -0.423526 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= 3.794135D+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 3.670123 1 N s 31 -2.178131 2 H s 41 -2.181555 3 H s 51 -2.181091 4 H s 13 1.236120 1 N pz 12 0.877432 1 N py 6 0.733895 1 N s 37 0.713633 2 H px 28 -0.647464 1 N dyz 58 -0.624699 4 H py Vector 45 Occ=0.000000D+00 E= 3.816211D+00 MO Center= -1.0D-01, 7.3D-02, 2.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.605029 1 N dxy 44 -0.606332 3 H px 55 0.574400 4 H py 54 0.553832 4 H px 35 -0.502422 2 H py 12 0.412612 1 N py 58 -0.362770 4 H py 46 -0.356846 3 H pz 13 -0.348073 1 N pz 51 0.314959 4 H s Vector 46 Occ=0.000000D+00 E= 3.816214D+00 MO Center= 2.4D-01, 1.6D-01, 5.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.742178 2 H pz 46 -0.694537 3 H pz 26 -0.587453 1 N dxz 11 -0.510725 1 N px 55 -0.459375 4 H py 28 0.453881 1 N dyz 35 0.384661 2 H py 39 -0.328350 2 H pz 31 0.323797 2 H s 38 -0.251344 2 H py 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 1.179176 1 N py 41 -1.107578 3 H s 51 0.984004 4 H s 13 -0.777411 1 N pz 35 0.712632 2 H py 46 -0.625934 3 H pz 55 0.614904 4 H py 38 -0.565511 2 H py 59 -0.552109 4 H pz 49 0.540772 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 1.330752 1 N px 31 -1.209901 2 H s 44 0.734883 3 H px 54 0.711565 4 H px 51 0.707218 4 H s 47 -0.532855 3 H px 36 -0.516022 2 H pz 7 0.512326 1 N px 39 0.497605 2 H pz 41 0.494993 3 H s Vector 49 Occ=0.000000D+00 E= 4.040243D+00 MO Center= 2.9D-02, 4.7D-02, 6.7D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.552124 1 N s 31 -1.678434 2 H s 41 -1.678860 3 H s 51 -1.679199 4 H s 37 1.155022 2 H px 48 1.033511 3 H py 9 1.016984 1 N pz 14 1.001584 1 N s 59 0.884101 4 H pz 13 0.819460 1 N pz Vector 50 Occ=0.000000D+00 E= 4.504977D+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 -1.467639 2 H s 41 -1.467511 3 H s 51 -1.467756 4 H s 14 -1.434988 1 N s 6 1.392488 1 N s 9 1.266681 1 N pz 24 1.047705 1 N dxx 27 0.904592 1 N dyy 8 0.898402 1 N py 32 0.760682 2 H s Vector 51 Occ=0.000000D+00 E= 4.908717D+00 MO Center= 2.4D-02, -4.8D-02, -7.3D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 -2.563478 4 H s 41 2.473857 3 H s 8 -1.953740 1 N py 9 1.416254 1 N pz 12 -1.374548 1 N py 25 1.373591 1 N dxy 29 1.060879 1 N dzz 48 -1.052432 3 H py 27 -1.014270 1 N dyy 59 1.012834 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 2.908238 2 H s 7 -2.274872 1 N px 11 -1.600529 1 N px 41 -1.531805 3 H s 24 -1.513419 1 N dxx 51 -1.376499 4 H s 37 -1.271703 2 H px 3 1.117485 1 N px 27 0.924289 1 N dyy 28 -0.750926 1 N dyz Vector 53 Occ=0.000000D+00 E= 5.091241D+00 MO Center= -5.1D-02, -7.3D-02, -1.0D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.414866 3 H s 51 -1.358125 4 H s 12 -1.180851 1 N py 19 1.154357 1 N dxy 20 -0.889637 1 N dxz 27 -0.880407 1 N dyy 29 0.859785 1 N dzz 13 0.816871 1 N pz 8 -0.733983 1 N py 28 -0.634926 1 N dyz Vector 54 Occ=0.000000D+00 E= 5.091274D+00 MO Center= -4.0D-02, -7.6D-02, -1.1D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.601215 2 H s 11 -1.353797 1 N px 20 1.304756 1 N dxz 26 -1.280361 1 N dxz 19 0.988530 1 N dxy 22 -0.986561 1 N dyz 25 -0.941409 1 N dxy 51 -0.849208 4 H s 7 -0.841499 1 N px 41 -0.751825 3 H s Vector 55 Occ=0.000000D+00 E= 5.218972D+00 MO Center= -9.0D-03, -1.5D-02, -2.1D-02, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.459353 1 N s 22 1.361730 1 N dyz 28 -0.904518 1 N dyz 20 0.832101 1 N dxz 19 0.590377 1 N dxy 31 -0.569179 2 H s 41 -0.568945 3 H s 51 -0.569243 4 H s 26 -0.552720 1 N dxz 59 0.489216 4 H pz Vector 56 Occ=0.000000D+00 E= 5.910097D+00 MO Center= 1.4D-01, -9.9D-02, 5.5D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.898201 1 N px 18 0.898847 1 N dxx 34 0.805411 2 H px 23 -0.616385 1 N dzz 56 -0.587551 4 H pz 22 0.567560 1 N dyz 11 -0.494781 1 N px 20 0.481906 1 N dxz 32 0.480216 2 H s 9 -0.460966 1 N pz Vector 57 Occ=0.000000D+00 E= 5.910123D+00 MO Center= -1.1D-01, 1.4D-01, -2.5D-03, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.844397 1 N py 21 0.838021 1 N dyy 19 -0.824343 1 N dxy 45 0.802160 3 H py 23 -0.508756 1 N dzz 42 0.503864 3 H s 56 -0.484616 4 H pz 12 -0.465060 1 N py 9 -0.456319 1 N pz 20 0.426651 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 -2.362968 1 N dxx 27 -2.350902 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, -7.2D-02, -1.0D-01, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.499319 1 N s 10 4.761322 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 Final MO vectors ---------------- global array: alpha evecs[1:59,1:59], handle: -995 1 2 3 4 5 6 ----------- ----------- ----------- ----------- ----------- ----------- 1 0.55911 -0.11287 0.00001 -0.00002 0.03482 -0.03542 2 0.45777 -0.17156 0.00002 -0.00003 0.05486 -0.05510 3 0.00046 0.01474 0.20047 -0.07214 0.08548 0.00917 4 0.00075 0.02408 0.02140 0.18818 0.13998 0.01485 5 0.00106 0.03397 -0.10206 -0.10224 0.19730 0.02105 6 0.02554 0.49193 -0.00012 0.00017 -0.17690 0.23294 7 -0.00028 0.02305 0.28359 -0.10205 0.12185 0.01480 8 -0.00046 0.03771 0.03028 0.26630 0.19962 0.02393 9 -0.00065 0.05317 -0.14441 -0.14466 0.28143 0.03396 10 0.03070 0.25606 0.00007 0.00011 -0.24953 0.07245 11 -0.00058 0.00674 0.18300 -0.06583 0.11455 0.00716 12 -0.00094 0.01096 0.01962 0.17210 0.18805 0.01162 13 -0.00133 0.01536 -0.09335 -0.09356 0.26581 0.01704 14 -0.00727 0.03036 0.00040 0.00026 -0.04375 1.34734 15 0.00004 0.00085 0.01748 -0.00629 0.04388 0.07476 16 0.00006 0.00139 0.00197 0.01642 0.07244 0.12132 17 0.00009 0.00194 -0.00882 -0.00889 0.10261 0.17240 18 -0.00920 0.00771 0.01182 -0.00425 -0.00260 0.00306 19 -0.00014 -0.00203 0.00304 -0.00810 0.00225 0.00005 20 -0.00020 -0.00286 0.00902 0.00172 0.00319 0.00008 21 -0.00928 0.00666 -0.00271 0.01228 -0.00144 0.00309 22 -0.00033 -0.00468 0.00481 0.00619 0.00521 0.00012 23 -0.00939 0.00502 -0.00911 -0.00803 0.00037 0.00314 24 -0.01540 0.01959 0.01152 -0.00411 -0.02194 0.03342 25 0.00024 -0.00194 0.01316 -0.00078 0.01373 0.00354 26 0.00033 -0.00271 0.01588 -0.00851 0.01926 0.00498 27 -0.01528 0.01863 0.00012 0.01551 -0.01490 0.03518 28 0.00055 -0.00447 -0.00214 0.01161 0.03159 0.00815 29 -0.01509 0.01709 -0.01174 -0.01126 -0.00377 0.03804 30 0.00002 0.09299 0.16454 -0.05919 0.04236 -0.01052 31 0.00275 0.08355 0.21559 -0.07760 0.08599 -0.00647 32 -0.00032 0.00326 0.07905 -0.02858 0.01545 -0.24434 33 0.00104 -0.00142 0.00226 -0.00083 0.00007 -0.60454 34 0.00076 -0.01072 -0.01272 0.00457 -0.00234 -0.00542 35 0.00001 0.00011 -0.00004 0.00559 0.00506 0.00048 36 0.00001 0.00016 -0.00381 -0.00258 0.00714 0.00068 37 -0.00175 -0.01023 -0.01684 0.00609 -0.01189 -0.02588 38 0.00003 0.00126 0.00073 0.01064 0.01129 -0.00045 39 0.00004 0.00179 -0.00631 -0.00546 0.01582 -0.00069 40 0.00002 0.09296 -0.03100 0.17210 0.04242 -0.01053 41 0.00275 0.08340 -0.04069 0.22510 0.08577 -0.00646 42 -0.00032 0.00320 -0.01517 0.08248 0.01453 -0.24300 43 0.00104 -0.00140 -0.00046 0.00243 -0.00008 -0.60200 44 -0.00025 0.00366 0.00465 0.00382 0.00490 0.00216 45 0.00072 -0.01000 0.00392 -0.01302 -0.00005 -0.00488 46 -0.00006 0.00111 -0.00303 -0.00221 0.00762 0.00117 47 0.00061 0.00435 0.00945 0.00516 0.01307 0.00851 48 -0.00163 -0.00905 0.00621 -0.01716 -0.00623 -0.02446 49 0.00019 0.00272 -0.00597 -0.00387 0.01738 0.00166 50 0.00002 0.09297 -0.13355 -0.11289 0.04239 -0.01052 51 0.00275 0.08351 -0.17480 -0.14765 0.08521 -0.00659 52 -0.00032 0.00331 -0.06429 -0.05427 0.01376 -0.24478 53 0.00104 -0.00142 -0.00189 -0.00164 -0.00021 -0.60478 54 -0.00025 0.00366 0.00114 -0.00591 0.00490 0.00218 55 -0.00029 0.00435 -0.00462 0.00093 0.00720 0.00270 56 0.00066 -0.00907 0.01037 0.00831 0.00247 -0.00425 57 0.00061 0.00437 0.00403 -0.01005 0.01302 0.00843 58 0.00072 0.00552 -0.00715 0.00342 0.01847 0.00975 59 -0.00148 -0.00770 0.01418 0.01108 0.00008 -0.02237 7 8 9 10 11 12 ----------- ----------- ----------- ----------- ----------- ----------- 1 -0.00000 0.00003 -0.00937 0.00017 -0.00002 0.04702 2 -0.00000 0.00005 -0.01941 0.00029 -0.00005 0.08393 3 0.05466 0.04089 -0.04227 0.00191 0.02479 -0.01114 4 0.02418 -0.05558 -0.06900 0.02079 -0.00706 -0.01795 5 -0.04081 0.02178 -0.09713 -0.01613 -0.00618 -0.02524 6 0.00013 -0.00007 -0.15992 0.00040 -0.00084 0.25913 7 0.07425 0.05555 -0.05806 0.00199 0.02686 -0.02211 8 0.03283 -0.07545 -0.09470 0.02244 -0.00765 -0.03565 9 -0.05540 0.02957 -0.13326 -0.01760 -0.00675 -0.05037 10 -0.00084 0.00003 0.45128 -0.00696 0.00463 -2.60088 11 -0.04594 -0.03418 -0.19420 0.00582 0.07563 -0.01219 12 -0.02065 0.04733 -0.31575 0.06396 -0.02116 -0.01823 13 0.03447 -0.01823 -0.44419 -0.04929 -0.01896 -0.02686 14 -0.00541 -0.00182 1.58084 0.04915 0.02704 6.66091 15 0.34804 0.25963 0.51610 0.23878 2.79630 0.27003 16 0.15219 -0.35401 0.85714 2.37497 -0.76940 0.43364 17 -0.26042 0.13725 1.22338 -1.77345 -0.65376 0.63583 18 0.00242 0.00180 -0.00345 -0.00076 -0.00922 0.00603 19 0.00087 0.00183 -0.00100 0.00837 -0.00222 -0.00010 20 0.00242 0.00098 -0.00136 -0.00620 -0.00161 -0.00007 21 0.00048 -0.00317 -0.00400 -0.00583 0.00594 0.00599 22 0.00122 -0.00154 -0.00225 -0.00480 -0.00439 -0.00013 23 -0.00289 0.00136 -0.00483 0.00662 0.00322 0.00588 24 -0.02261 -0.01689 -0.14335 -0.00404 -0.05713 0.30297 25 0.00950 -0.02287 0.00594 0.04528 -0.01699 0.00355 26 -0.01705 0.00853 0.00853 -0.03441 -0.01575 0.00560 27 0.00107 0.02615 -0.14028 -0.03738 0.03548 0.30526 28 -0.01887 0.00354 0.01408 -0.03060 -0.02235 0.00909 29 0.02175 -0.00908 -0.13547 0.04364 0.01987 0.30785 30 0.00897 0.00674 -0.01880 -0.00687 -0.08142 0.01166 31 0.06927 0.05159 0.17915 0.00519 0.04926 0.16466 32 0.05542 0.04125 -0.65659 -0.23572 -2.69175 -0.78835 33 -2.27202 -1.69895 -0.12550 -0.17449 -1.98060 -1.21293 34 -0.00391 -0.00293 0.00209 -0.00079 -0.00983 0.00932 35 0.00036 -0.00093 -0.00049 0.00445 -0.00188 0.00075 36 -0.00070 0.00032 -0.00065 -0.00342 -0.00183 0.00108 37 -0.06068 -0.04525 -0.06138 0.00099 0.01075 0.02238 38 0.00035 -0.00635 0.00914 0.02773 -0.00843 -0.00567 39 -0.00623 0.00002 0.01293 -0.02067 -0.00676 -0.00755 40 0.00137 -0.01111 -0.01907 -0.06702 0.04646 0.01182 41 0.01033 -0.08613 0.17889 0.04097 -0.02770 0.16372 42 0.01149 -0.06807 -0.66873 -2.22046 1.52574 -0.78451 43 -0.33480 2.81787 -0.12680 -1.63940 1.13256 -1.20210 44 0.00111 -0.00127 -0.00109 0.00431 0.00262 -0.00247 45 -0.00027 0.00470 0.00171 -0.00730 0.00674 0.00908 46 -0.00061 -0.00012 -0.00085 -0.00280 -0.00167 0.00032 47 0.00802 -0.02183 0.02765 0.00914 0.02791 -0.01241 48 -0.00718 0.07238 -0.05330 0.01118 0.00273 0.01880 49 -0.00319 -0.00194 0.01867 -0.01816 -0.00925 -0.01002 50 -0.01029 0.00444 -0.01944 0.07375 0.03463 0.01117 51 -0.07965 0.03413 0.17885 -0.04292 -0.02041 0.16494 52 -0.06119 0.02798 -0.68256 2.42295 1.13675 -0.80396 53 2.60801 -1.11725 -0.13800 1.79341 0.84171 -1.22050 54 -0.00091 0.00143 -0.00107 -0.00381 0.00328 -0.00244 55 -0.00173 0.00001 -0.00138 -0.00042 -0.00377 -0.00268 56 0.00410 -0.00168 0.00128 0.00872 0.00443 0.00863 57 -0.01863 0.01373 0.02764 -0.00451 0.02932 -0.01215 58 -0.02494 0.00665 0.03513 0.01888 -0.01303 -0.01594 59 0.06255 -0.02644 -0.04390 -0.00428 0.00014 0.01405 13 14 15 16 17 18 ----------- ----------- ----------- ----------- ----------- ----------- 1 0.00010 0.00002 -0.02240 0.00003 -0.00002 0.00003 2 0.00018 0.00004 -0.03831 0.00004 -0.00002 0.00004 3 0.15691 -0.03686 0.02183 0.00282 0.07913 -0.00053 4 -0.00039 0.14330 0.03552 0.06771 -0.01850 0.02183 5 -0.06806 -0.08584 0.04915 -0.04920 -0.02105 -0.01534 6 0.00056 0.00012 -0.12917 -0.00051 0.00055 -0.00079 7 0.25680 -0.06031 0.03338 0.00437 0.12191 -0.00166 8 -0.00062 0.23439 0.05415 0.10434 -0.02846 0.07848 9 -0.11127 -0.14038 0.07466 -0.07576 -0.03242 -0.05505 10 -0.01101 -0.00615 2.92338 0.00084 -0.00265 0.00304 11 1.15373 -0.27168 0.30999 0.01425 0.39979 -0.01807 12 -0.00378 1.05276 0.50535 0.34329 -0.09401 1.01270 13 -0.50138 -0.63211 0.70379 -0.25004 -0.10712 -0.71050 14 -0.02803 -0.03527 11.04601 0.00182 -0.00269 -0.00484 15 -1.16773 0.27057 0.66224 -0.05798 -1.65394 0.00874 16 0.00069 -1.06663 1.09125 -1.41879 0.38808 -0.48035 17 0.49968 0.63110 1.55126 1.03209 0.44061 0.33579 18 -0.00950 0.00225 -0.00563 -0.00100 -0.02835 0.00011 19 0.00022 0.00894 0.00626 0.03529 0.00051 -0.03366 20 -0.00394 -0.00549 0.00878 -0.02492 0.00339 0.02492 21 0.00405 -0.00794 -0.00243 -0.01507 0.01860 -0.02180 22 -0.00585 -0.00359 0.01438 -0.01177 -0.02173 -0.01574 23 0.00548 0.00569 0.00266 0.01606 0.00977 0.02167 24 0.08811 -0.02045 -0.11554 -0.00094 -0.01900 -0.00080 25 0.03405 -0.05018 -0.00116 0.01225 -0.00704 0.01118 26 0.06787 0.01397 -0.00111 -0.00914 -0.00911 -0.00939 27 -0.02743 0.08725 -0.11636 -0.01484 0.01146 0.05014 28 0.02463 0.05089 -0.00201 -0.01074 -0.00545 0.03559 29 -0.05895 -0.06663 -0.11801 0.01512 0.00835 -0.05034 30 -0.04011 0.00958 -0.04817 -0.00490 -0.13959 0.00043 31 -0.49367 0.11693 -0.36817 -0.04787 -1.36375 0.01628 32 -1.53514 0.37625 -4.34320 0.11814 3.38071 -0.01312 33 3.07916 -0.71875 -0.58317 0.00032 0.01573 -0.00094 34 -0.01554 0.00370 -0.01794 0.00092 0.02634 -0.00015 35 -0.00113 0.00526 0.00317 0.00053 -0.00342 0.02596 36 -0.00394 -0.00264 0.00442 -0.00062 -0.00480 -0.01880 37 0.15539 -0.03721 0.20375 -0.00614 -0.17451 -0.00171 38 -0.00078 -0.02529 -0.00262 0.20719 0.02788 -0.53191 39 0.01083 0.01560 -0.00311 -0.14455 0.05514 0.38806 40 0.01208 -0.03959 -0.04828 -0.11827 0.07399 -0.01782 41 0.14850 -0.48566 -0.36749 -1.15660 0.72296 -0.90095 42 0.47088 -1.51035 -4.34611 2.86543 -1.79019 0.67321 43 -0.91412 3.02729 -0.58779 0.01391 -0.00859 0.12317 44 0.00363 0.00467 0.00856 -0.00942 0.00672 0.01777 45 0.00605 -0.01490 -0.01549 0.01987 -0.01215 0.01504 46 -0.00245 -0.00279 0.00617 -0.00643 0.00350 0.00493 47 -0.00942 -0.05368 -0.06995 0.18275 0.12817 -0.51942 48 -0.05182 0.14336 0.18991 -0.09347 0.12988 -0.07349 49 0.01736 -0.00167 -0.02122 -0.01292 -0.14776 -0.23297 50 0.02852 0.03036 -0.04819 0.12328 0.06547 0.01749 51 0.34921 0.37119 -0.36341 1.20560 0.64038 0.88319 52 1.10143 1.17225 -4.34129 -2.98641 -1.58520 -0.65643 53 -2.16240 -2.30139 -0.60916 -0.01435 -0.00721 -0.12088 54 0.00116 -0.00586 0.00852 0.00988 0.00601 -0.01844 55 -0.00488 -0.00018 0.01094 0.01309 0.00640 0.00096 56 0.01109 0.01132 -0.01251 -0.01732 -0.00914 -0.01561 57 0.01548 0.05287 -0.06928 -0.17356 0.14130 0.52992 58 0.05172 0.02928 -0.08242 -0.03115 -0.18057 0.17846 59 -0.09891 -0.10285 0.17109 0.09755 0.06737 0.14530 19 20 21 22 23 24 ----------- ----------- ----------- ----------- ----------- ----------- 1 -0.00003 0.06863 0.01337 0.00032 0.00028 -0.04176 2 -0.00005 0.09313 0.02112 0.00029 0.00023 -0.03659 3 0.02521 -0.02185 -0.06211 -0.03557 -0.23902 -0.05925 4 -0.00477 -0.03574 -0.10139 -0.19919 0.08091 -0.09455 5 -0.00731 -0.05043 -0.14309 0.15834 0.04804 -0.13045 6 0.00110 -1.98533 -0.64891 -0.02128 -0.01958 2.83785 7 0.09041 -0.03097 -0.12364 -0.04581 -0.30932 -0.11156 8 -0.01709 -0.05077 -0.20202 -0.25750 0.10529 -0.17938 9 -0.02657 -0.07169 -0.28491 0.20574 0.06294 -0.24902 10 -0.00698 6.85196 5.81133 0.03409 0.02614 -4.56881 11 1.16124 0.23713 0.62240 0.53415 3.58179 0.61990 12 -0.22117 0.38448 1.01049 2.98508 -1.20893 0.97874 13 -0.34908 0.54267 1.42786 -2.36745 -0.71524 1.33809 14 -0.00136 4.41319 -4.25927 -0.05295 -0.04843 6.70758 15 -0.55042 0.37859 -0.41285 -0.22542 -1.49310 0.12749 16 0.10464 0.62277 -0.67250 -1.24661 0.49798 0.22387 17 0.16438 0.87725 -0.94917 0.97747 0.29071 0.33353 18 -0.00732 -0.02262 -0.01123 -0.00580 -0.03677 0.04186 19 -0.03082 -0.00451 0.01121 0.01927 -0.01783 -0.00693 20 -0.04227 -0.00633 0.01577 -0.01820 -0.01834 -0.01005 21 -0.00189 -0.02486 -0.00541 -0.02726 0.02404 0.03860 22 0.02946 -0.01031 0.02591 -0.02221 -0.00564 -0.01621 23 0.00924 -0.02850 0.00362 0.03221 0.01194 0.03338 24 0.04296 -0.88474 -0.18142 0.06685 0.51488 1.63405 25 0.04343 -0.06010 -0.04308 -0.32722 0.23328 -0.09943 26 0.06111 -0.08473 -0.06110 0.29074 0.21571 -0.13561 27 -0.01641 -0.91582 -0.20427 0.35819 -0.36559 1.57910 28 -0.01897 -0.13876 -0.09996 0.31657 0.12411 -0.22465 29 -0.02522 -0.96441 -0.23879 -0.46038 -0.18237 1.49441 30 -0.02026 0.12940 0.01741 0.00717 0.04958 0.04944 31 -1.02600 0.31594 -1.72130 -0.29475 -1.98061 -0.44032 32 0.76948 -3.34211 0.84828 -0.17006 -1.21420 -1.85625 33 0.13846 0.14445 0.46442 0.31925 2.09890 -0.53332 34 0.00890 -0.01587 -0.00591 0.00238 0.01542 -0.01014 35 0.01123 0.00087 -0.00580 0.00564 -0.00476 0.00368 36 0.01492 0.00123 -0.00815 -0.00530 -0.00469 0.00512 37 0.14100 0.38638 0.60685 0.16149 1.10054 0.63644 38 -0.31410 -0.06308 0.13855 -0.05915 0.06925 -0.10862 39 -0.42401 -0.08876 0.19453 0.06289 0.07511 -0.15240 40 0.00977 0.12951 0.01750 0.03933 -0.03189 0.04910 41 0.49964 0.31895 -1.71725 -1.56646 1.25606 -0.42604 42 -0.37264 -3.34549 0.84943 -0.95823 0.78839 -1.84820 43 -0.06668 0.14342 0.46120 1.66161 -1.31665 -0.54815 44 0.01997 0.00601 -0.00270 -0.00257 0.01008 0.00647 45 0.00044 -0.01457 -0.00802 0.01132 -0.00653 -0.00807 46 -0.02197 0.00265 -0.00795 -0.00807 0.00107 0.00624 47 -0.32541 -0.18011 -0.08945 -0.29568 0.15013 -0.29858 48 -0.13997 0.33540 0.62701 0.82379 -0.69031 0.54372 49 0.52488 -0.12565 0.14935 0.02041 0.04514 -0.21384 50 0.01028 0.12941 0.01757 -0.04749 -0.01885 0.04864 51 0.52922 0.31821 -1.71919 1.87166 0.73885 -0.40438 52 -0.39115 -3.34436 0.84879 1.17185 0.46832 -1.83502 53 -0.07262 0.14357 0.46254 -1.96774 -0.77096 -0.57161 54 0.01938 0.00602 -0.00270 0.00532 0.00889 0.00652 55 -0.02086 0.00731 -0.00486 0.01166 -0.00028 0.00866 56 -0.00733 -0.01286 -0.01017 -0.00933 -0.00319 -0.00570 57 -0.30809 -0.18019 -0.09010 0.33077 0.05591 -0.29444 58 0.54787 -0.22966 -0.06673 0.32618 0.18343 -0.37727 59 0.04526 0.27498 0.64167 -0.94164 -0.37726 0.43202 25 26 27 28 29 30 ----------- ----------- ----------- ----------- ----------- ----------- 1 -0.00008 0.01103 -0.00001 -0.00003 0.00001 -0.00000 2 -0.00007 0.00920 -0.00003 -0.00006 0.00001 -0.00000 3 0.00007 -0.00892 0.00540 0.03608 0.03736 -0.12152 4 0.00018 -0.01439 0.03006 -0.01206 0.09743 0.05719 5 0.00009 -0.02007 -0.02377 -0.00707 -0.08536 0.01216 6 0.01179 -1.77399 -0.00167 -0.00158 -0.00020 0.00043 7 0.00044 -0.07512 0.02212 0.14785 0.19777 -0.64328 8 0.00092 -0.12222 0.12325 -0.04957 0.51586 0.30284 9 0.00113 -0.17188 -0.09758 -0.02914 -0.45204 0.06444 10 -0.04361 6.58995 0.00798 0.00891 -0.00382 0.00248 11 -0.00850 0.92310 0.34754 2.29583 -0.05507 0.17756 12 -0.01292 1.51406 1.91584 -0.76661 -0.14249 -0.08253 13 -0.01110 2.13765 -1.50400 -0.44593 0.12274 -0.01652 14 0.00097 -0.06441 0.00051 0.00132 -0.00121 0.00179 15 0.00080 -0.06096 -0.04193 -0.27706 0.18551 -0.60343 16 0.00138 -0.09996 -0.23134 0.09285 0.48408 0.28415 17 0.00040 -0.14080 0.18186 0.05418 -0.42399 0.06036 18 0.00010 -0.01317 -0.00041 -0.00271 -0.00353 0.01150 19 0.00002 -0.00642 0.00065 -0.00174 0.01180 0.00455 20 0.00008 -0.00905 -0.00099 -0.00214 -0.00892 -0.00145 21 0.00011 -0.01646 -0.00229 0.00173 -0.00511 -0.00922 22 0.00011 -0.01480 -0.00178 0.00014 -0.00729 0.00560 23 0.00013 -0.02162 0.00266 0.00093 0.00864 -0.00225 24 0.00514 -0.77941 0.00280 0.02226 -0.17738 0.57705 25 0.00054 -0.10753 -0.12622 -0.04669 0.61573 0.22234 26 0.00098 -0.15184 0.06860 -0.10309 -0.45615 -0.09419 27 0.00541 -0.83472 -0.02806 -0.02478 -0.24844 -0.46365 28 0.00144 -0.24882 -0.00335 0.09200 -0.36581 0.29831 29 0.00621 -0.92206 0.02269 -0.00027 0.42547 -0.11260 30 0.00011 -0.01407 0.00049 0.00330 -0.03193 0.10395 31 0.01151 -1.51953 -0.21904 -1.43923 0.10031 -0.32317 32 0.00227 -0.33785 -0.00471 -0.03031 -0.56120 1.82711 33 -0.00102 0.08902 0.03252 0.21571 0.02916 -0.09497 34 -0.00008 0.01155 0.00035 0.00217 -0.02590 0.08429 35 -0.03153 0.02214 0.03389 -0.03171 0.00207 0.00110 36 0.02210 0.03176 -0.03229 -0.03258 -0.00175 0.00011 37 -0.00022 -0.01640 0.03649 0.24241 0.40072 -1.30478 38 0.67547 -0.42624 -0.68496 0.70830 -0.02587 0.01979 39 -0.47410 -0.61225 0.67380 0.75011 0.00200 0.03980 40 0.00002 -0.01407 0.00272 -0.00224 -0.07404 -0.07968 41 0.01143 -1.52152 -1.13821 0.90392 0.23082 0.24625 42 0.00157 -0.33760 -0.02288 0.01725 -1.30146 -1.40184 43 -0.00091 0.08892 0.17022 -0.13596 0.06764 0.07266 44 0.03124 0.01450 0.00660 0.04379 0.02146 0.01977 45 0.00908 0.02040 -0.00006 0.01451 -0.05600 -0.06126 46 -0.02030 0.03164 -0.04558 0.00494 0.00378 0.00625 47 -0.66992 -0.34863 -0.17306 -0.86731 -0.33815 -0.33738 48 -0.19716 -0.19944 0.23441 -0.48339 0.86031 0.93472 49 0.43517 -0.62720 0.98195 -0.13949 -0.09932 -0.12548 50 0.00011 -0.01409 -0.00338 -0.00133 0.10605 -0.02432 51 0.00738 -1.52345 1.35042 0.52835 -0.32728 0.07431 52 0.00216 -0.33715 0.02595 0.00982 1.86517 -0.42831 53 0.00009 0.08851 -0.20255 -0.07958 -0.09680 0.02217 54 -0.03151 0.01408 0.00664 0.04374 -0.02888 0.00428 55 0.02186 0.02328 0.04108 -0.01281 -0.03298 0.00922 56 -0.00228 0.02963 0.01902 0.01020 0.07402 -0.01714 57 0.67584 -0.33947 -0.09125 -0.87848 0.46992 -0.08891 58 -0.46920 -0.52978 -0.80453 0.27702 0.55369 -0.14082 59 0.04825 -0.39401 -0.67044 -0.31885 -1.11744 0.25779 31 32 33 34 35 36 ----------- ----------- ----------- ----------- ----------- ----------- 1 -0.02241 0.00001 -0.00001 -0.04107 -0.00003 0.00002 2 -0.03384 0.00003 -0.00002 -0.08136 -0.00007 0.00004 3 0.03457 -0.01031 -0.02727 0.05908 0.03415 -0.20064 4 0.05651 0.02571 -0.00327 0.09674 0.16660 0.07062 5 0.07965 -0.01388 0.01416 0.13634 -0.13301 0.03689 6 0.85963 -0.00052 0.00011 1.35417 -0.00021 0.00006 7 0.19440 -0.05945 -0.15752 0.26995 0.19116 -1.12263 8 0.31760 0.14851 -0.01895 0.44222 0.93217 0.39496 9 0.44765 -0.08008 0.08184 0.62332 -0.74408 0.20636 10 6.05182 -0.00408 0.00105 8.85183 0.00181 -0.00220 11 1.04263 0.33380 0.89076 0.69762 0.74966 -4.40295 12 1.70721 -0.83927 0.10749 1.14249 3.65527 1.54880 13 2.40728 0.44925 -0.46214 1.61195 -2.91734 0.80917 14 2.95435 0.00011 0.00021 0.27934 -0.00025 0.00024 15 0.13098 -0.02517 -0.06721 -0.02317 -0.18913 1.11082 16 0.21342 0.06349 -0.00824 -0.03799 -0.92225 -0.39079 17 0.30040 -0.03404 0.03505 -0.05375 0.73618 -0.20427 18 0.00816 0.00134 0.00355 -0.00241 -0.00009 0.00051 19 0.00545 -0.00907 0.01795 0.00566 0.01240 -0.00559 20 0.00769 0.01656 0.01427 0.00800 -0.00611 -0.01191 21 0.01097 -0.00931 0.00390 0.00048 0.00431 -0.00114 22 0.01258 -0.01119 -0.00969 0.01307 0.00129 0.00947 23 0.01537 0.00797 -0.00745 0.00507 -0.00424 0.00065 24 0.18377 -0.09721 -0.25742 1.06375 0.35122 -2.06509 25 0.41443 -1.50416 1.89713 -0.79261 -1.23079 -0.95944 26 0.58394 1.99673 1.12875 -1.11583 1.13593 -0.86414 27 0.39707 -0.37316 0.59270 0.65770 1.44378 1.42066 28 0.95538 -0.93919 -1.39197 -1.82710 1.25377 -0.42566 29 0.73243 0.46964 -0.33527 0.01849 -1.79631 0.64509 30 -0.04993 0.00254 0.00664 -0.09474 0.00878 -0.05174 31 -2.19938 -0.06948 -0.19075 -3.59557 -0.91326 5.36388 32 -1.80753 0.04479 0.11760 -0.99243 -0.04810 0.28170 33 -0.04621 0.00352 0.00994 0.15922 0.18869 -1.10786 34 -0.04571 0.00101 0.00261 -0.03897 0.00150 -0.00885 35 0.01760 -0.03356 0.03832 -0.00975 0.00023 -0.01042 36 0.02483 0.04174 0.02057 -0.01370 0.00349 -0.01416 37 1.43080 -0.10111 -0.26588 1.99173 0.41431 -2.43285 38 -0.51228 0.70951 -0.58023 0.18584 -0.15596 -0.05940 39 -0.72219 -0.72223 -0.17124 0.26120 0.12206 -0.02539 40 -0.04988 -0.00699 -0.00122 -0.09473 0.04036 0.03350 41 -2.20041 0.20206 0.03261 -3.59640 -4.18808 -3.47200 42 -1.80589 -0.12439 -0.02062 -0.99292 -0.22003 -0.18226 43 -0.04613 -0.01047 -0.00159 0.15942 0.86512 0.71720 44 0.02957 -0.02575 0.04123 0.00508 0.00322 0.00461 45 -0.03535 -0.01488 0.01095 -0.04073 0.00959 0.00854 46 0.02979 -0.02977 -0.03419 -0.01080 0.01161 0.00840 47 -0.89392 0.28508 -0.83420 -0.51254 -0.71746 -0.38183 48 1.12382 0.42862 -0.18874 1.94966 1.76302 1.52425 49 -0.87519 0.30821 0.61746 0.09642 -0.06351 -0.18922 50 -0.04986 0.00452 -0.00553 -0.09470 -0.04927 0.01828 51 -2.20132 -0.12761 0.15727 -3.59710 5.10116 -1.89043 52 -1.80506 0.08064 -0.09765 -0.99266 0.26767 -0.09903 53 -0.04600 0.00670 -0.00830 0.15949 -1.05362 0.39049 54 0.02957 0.04653 0.01409 0.00510 -0.00456 0.00329 55 0.03978 -0.00618 -0.04228 0.00329 -0.00903 0.00223 56 -0.02348 0.01738 -0.01646 -0.04198 -0.01577 0.00596 57 -0.89388 -0.76318 -0.44037 -0.51307 0.80340 -0.12275 58 -1.19755 0.31284 0.58386 -0.55321 0.83194 -0.43131 59 0.77105 -0.36543 0.35322 1.87168 -2.00577 0.75481 37 38 39 40 41 42 ----------- ----------- ----------- ----------- ----------- ----------- 1 -0.12206 0.00001 -0.00001 -0.02851 0.00001 -0.00001 2 -0.30282 0.00004 -0.00004 -0.07000 0.00001 -0.00001 3 -0.04112 0.20237 -0.06115 0.01544 -0.37421 0.09830 4 -0.06731 0.01154 0.18756 0.02511 -0.00850 -0.34385 5 -0.09479 -0.09585 -0.10654 0.03546 0.16836 0.20130 6 -2.86509 0.00011 -0.00032 -0.19625 -0.00020 0.00010 7 -0.17024 -0.53758 0.16248 0.11868 0.11580 -0.03036 8 -0.27836 -0.03063 -0.49820 0.19470 0.00252 0.10645 9 -0.39221 0.25460 0.28307 0.27428 -0.05229 -0.06228 10 4.26433 -0.00290 0.00312 9.26314 -0.00136 0.00034 11 -0.56902 -0.65558 0.19832 0.81320 -0.62873 0.16530 12 -0.93037 -0.03760 -0.60699 1.33134 -0.01478 -0.57788 13 -1.31035 0.30993 0.34539 1.87671 0.28232 0.33848 14 -0.92031 0.00121 -0.00113 -3.78513 -0.00013 0.00003 15 0.11174 0.49530 -0.14975 -0.26579 0.32357 -0.08500 16 0.18270 0.02830 0.45889 -0.43538 0.00740 0.29736 17 0.25735 -0.23445 -0.26085 -0.61365 -0.14554 -0.17408 18 -0.05181 -0.07393 0.02234 0.03262 0.38621 -0.10151 19 -0.00516 -0.00961 0.05778 -0.04166 -0.05506 -0.39350 20 -0.00728 -0.04575 -0.02511 -0.05871 0.13490 0.25402 21 -0.05444 0.02361 -0.07035 0.01131 -0.16506 0.31485 22 -0.01190 -0.03594 -0.03343 -0.09609 0.26782 0.11976 23 -0.05860 0.05032 0.04800 -0.02237 -0.22114 -0.21336 24 -3.56295 0.24766 -0.07515 -0.56846 -0.69944 0.18390 25 0.24479 -0.04939 -0.25691 -0.06189 0.06908 0.68678 26 0.34461 0.08991 0.16565 -0.08728 -0.26979 -0.42928 27 -3.43744 -0.10028 0.20547 -0.60028 0.29084 -0.58188 28 0.56423 0.17946 0.06877 -0.14286 -0.46149 -0.23266 29 -3.23933 -0.14656 -0.13158 -0.65022 0.40825 0.39810 30 -0.16178 -1.32599 0.40090 1.02505 -0.02645 0.00693 31 2.81293 2.48058 -0.75035 -3.98192 0.89594 -0.23557 32 -0.44864 -1.30155 0.39350 1.13095 -0.79773 0.20962 33 0.20808 0.10756 -0.03241 0.28952 -0.01841 0.00482 34 -0.04308 -0.00283 0.00084 -0.04001 -0.80215 0.21084 35 0.00254 -0.01051 -0.00083 -0.04282 -0.12223 -0.20478 36 0.00356 -0.01247 0.00660 -0.06036 -0.04880 0.18098 37 -1.15344 -0.65192 0.19718 1.06077 0.48998 -0.12873 38 0.03197 -0.00278 0.07337 -0.12401 0.03234 0.13308 39 0.04501 -0.04650 -0.03744 -0.17482 -0.02829 -0.09300 40 -0.16157 0.31565 -1.34818 1.02592 0.00710 -0.02630 41 2.81218 -0.58979 2.52091 -3.98372 -0.24297 0.89300 42 -0.44850 0.30971 -1.32320 1.13184 0.21737 -0.79571 43 0.20811 -0.02574 0.10960 0.28947 0.00500 -0.01841 44 0.01645 -0.00212 -0.00768 -0.02156 -0.27888 0.15562 45 -0.03935 0.00050 -0.00701 -0.05580 0.14745 -0.79548 46 0.00750 0.00562 -0.01318 -0.05913 0.14776 0.01571 47 0.41053 0.02049 0.21775 -0.45479 0.17650 -0.12986 48 -1.06881 0.16781 -0.62718 0.94335 -0.08654 0.46819 49 0.14809 -0.04906 0.01395 -0.27474 -0.07155 -0.06978 50 -0.16165 1.00957 0.94807 1.02548 0.01913 0.01945 51 2.81100 -1.88751 -1.77344 -3.98293 -0.65070 -0.65815 52 -0.44883 0.99082 0.93050 1.13140 0.58058 0.58610 53 0.20843 -0.08211 -0.07690 0.28956 0.01342 0.01358 54 0.01646 0.00248 0.00757 -0.02158 -0.31955 0.00187 55 0.02012 0.00985 0.00556 -0.03740 -0.05763 -0.28664 56 -0.03465 0.00800 0.00783 -0.07222 0.53026 0.55695 57 0.41034 -0.10356 -0.19277 -0.45473 0.21766 0.02620 58 0.49288 -0.20690 -0.12738 -0.57104 0.07459 0.21130 59 -0.95925 0.44364 0.41042 0.79932 -0.29763 -0.31302 43 44 45 46 47 48 ----------- ----------- ----------- ----------- ----------- ----------- 1 -0.00000 -0.01804 0.00002 0.00004 -0.00000 -0.00000 2 -0.00001 -0.04646 0.00004 0.00009 -0.00000 -0.00002 3 -0.00018 -0.09979 0.04715 -0.19349 0.02763 -0.27325 4 -0.00064 -0.16257 0.15822 0.08115 -0.24166 0.03153 5 0.00048 -0.22975 -0.13250 0.02720 0.15938 0.09543 6 0.00014 0.73389 -0.00044 -0.00161 0.00015 0.00088 7 0.00028 0.24648 -0.05070 0.20792 -0.05187 0.51233 8 0.00052 0.40310 -0.17081 -0.08795 0.45322 -0.05911 9 -0.00033 0.56891 0.14262 -0.02985 -0.29886 -0.17885 10 0.00069 3.67012 -0.00194 -0.00759 0.00053 0.00428 11 0.00054 0.53319 0.12517 -0.51072 -0.13525 1.33075 12 -0.00011 0.87743 0.41261 0.20921 1.17918 -0.15438 13 0.00023 1.23612 -0.34807 0.06862 -0.77741 -0.46489 14 0.00006 0.60937 -0.00032 -0.00128 0.00005 0.00080 15 0.00008 0.02952 -0.04358 0.17843 -0.00331 0.03337 16 0.00046 0.04729 -0.14546 -0.07438 0.02927 -0.00377 17 -0.00035 0.06712 0.12201 -0.02483 -0.01934 -0.01163 18 0.00005 -0.09629 -0.01321 0.05480 -0.00227 0.02245 19 -0.00039 0.12899 -0.14889 0.09889 0.06760 0.07967 20 0.00042 0.18211 0.03930 0.20026 -0.06328 0.09590 21 0.00039 -0.03069 -0.10393 -0.03412 0.05449 0.00600 22 0.00035 0.29725 -0.04784 -0.12767 0.04499 -0.06273 23 -0.00045 0.07375 0.11718 -0.02057 -0.05222 -0.02851 24 0.00023 0.59399 -0.00409 0.01520 -0.04738 0.46846 25 0.00021 -0.28106 0.60503 -0.22612 -0.45381 0.01851 26 -0.00033 -0.39759 -0.24562 -0.58745 0.30761 0.12329 27 -0.00052 0.45108 0.21300 -0.03551 0.34180 -0.24636 28 -0.00038 -0.64746 0.03355 0.45388 0.19356 0.27807 29 0.00051 0.22386 -0.20956 0.01746 -0.29409 -0.22027 30 -0.00001 0.19065 0.02273 -0.09414 0.00963 -0.09472 31 -0.00080 -2.17813 -0.07759 0.32380 0.12243 -1.20990 32 -0.00029 -0.29717 0.05103 -0.20898 0.03158 -0.31254 33 0.00001 -0.03131 0.02376 -0.09688 -0.00576 0.05622 34 -0.00007 0.23042 0.04120 -0.17028 0.00094 -0.00968 35 0.59702 0.37490 -0.50242 0.38466 0.71263 -0.26231 36 -0.42353 0.52998 0.10688 0.74218 -0.43360 -0.51602 37 0.00041 0.71363 -0.03756 0.15244 -0.04881 0.48343 38 -0.46616 -0.27785 0.00774 -0.25134 -0.56551 0.27202 39 0.33078 -0.39193 0.11949 -0.32835 0.33062 0.49760 40 -0.00009 0.19102 0.06972 0.06636 -0.08684 0.03930 41 0.00026 -2.18155 -0.23377 -0.22169 -1.10758 0.49499 42 -0.00110 -0.29621 0.15633 0.15001 -0.28590 0.12814 43 -0.00005 -0.03085 0.07202 0.06901 0.05174 -0.02325 44 -0.59655 0.22682 -0.60633 -0.03330 0.03490 0.73488 45 -0.17687 0.37647 -0.11465 0.05138 -0.05560 0.24657 46 0.38377 0.52609 -0.35685 -0.69454 -0.62593 -0.20077 47 0.46605 -0.46267 0.14679 0.21528 -0.12330 -0.53286 48 0.13841 0.55183 -0.04342 -0.02026 0.47796 -0.38739 49 -0.29983 -0.46782 0.29398 0.23492 0.54077 0.13431 50 0.00020 0.19079 -0.09273 0.02655 0.07733 0.05609 51 -0.00070 -2.18109 0.31496 -0.08826 0.98400 0.70722 52 0.00130 -0.29684 -0.20699 0.06081 0.25423 0.18306 53 0.00003 -0.03105 -0.09571 0.02806 -0.04598 -0.03305 54 0.59719 0.22800 0.55383 0.25021 -0.18164 0.71156 55 -0.42083 0.37307 0.57440 -0.45937 0.61490 -0.15060 56 0.04052 0.52959 0.28336 -0.05693 0.22077 0.21456 57 -0.46653 -0.46298 -0.22928 0.12331 0.22774 -0.49654 58 0.32872 -0.62470 -0.36277 0.06863 -0.39671 0.17885 59 -0.03176 0.36628 -0.07820 0.02629 -0.55211 -0.44104 49 50 51 52 53 54 ----------- ----------- ----------- ----------- ----------- ----------- 1 0.04064 -0.02602 -0.00000 -0.00000 -0.00000 -0.00000 2 0.07595 -0.05600 -0.00000 -0.00000 -0.00000 0.00000 3 -0.31067 -0.31039 0.03452 1.11749 -0.01332 0.37647 4 -0.50853 -0.50778 0.95974 -0.25843 0.32838 -0.06560 5 -0.71688 -0.71593 -0.69571 -0.30113 -0.22716 -0.11667 6 0.55955 1.39249 -0.00009 0.00005 0.00001 -0.00002 7 0.44068 0.54915 -0.07027 -2.27487 0.02978 -0.84150 8 0.72137 0.89840 -1.95374 0.52607 -0.73398 0.14661 9 1.01698 1.26668 1.41625 0.61301 0.50774 0.26076 10 3.55212 0.04900 -0.00004 -0.00008 -0.00022 -0.00013 11 0.35471 -0.05224 -0.04949 -1.60053 0.04780 -1.35380 12 0.58103 -0.08552 -1.37455 0.37005 -1.18085 0.23573 13 0.81946 -0.12036 0.99643 0.43125 0.81687 0.41958 14 1.00158 -1.43499 0.00006 0.00004 0.00001 0.00003 15 0.07250 -0.07969 0.00972 0.31453 -0.00773 0.21869 16 0.11864 -0.13041 0.27013 -0.07272 0.19076 -0.03808 17 0.16717 -0.18389 -0.19581 -0.08475 -0.13197 -0.06778 18 0.10894 -0.10739 0.01503 0.48665 -0.00447 0.12724 19 -0.15126 0.13857 -0.78653 -0.13216 1.15436 0.98853 20 -0.21319 0.19538 0.54781 -0.23755 -0.88964 1.30476 21 0.03145 -0.03632 0.18658 -0.34129 0.61709 0.13370 22 -0.34884 0.31964 0.15404 0.52068 0.47015 -0.98656 23 -0.09079 0.07563 -0.20160 -0.14536 -0.61261 -0.26093 24 0.58815 1.04771 -0.04681 -1.51342 0.02061 -0.58304 25 -0.00273 -0.27887 1.37359 -0.30097 -0.59112 -0.94141 26 -0.00391 -0.39325 -0.99133 -0.33390 0.48808 -1.28036 27 0.58686 0.90459 -1.01427 0.92429 -0.88041 0.14734 28 -0.00636 -0.64342 -0.75343 -0.75093 -0.63493 0.62625 29 0.58480 0.67935 1.06088 0.58923 0.85978 0.43568 30 0.04131 -0.01548 0.01008 0.32657 -0.00306 0.08615 31 -1.67843 -1.46764 0.08994 2.90824 -0.05654 1.60121 32 -0.76364 0.76068 0.00073 0.02436 -0.00121 0.03529 33 0.00569 0.04144 -0.00854 -0.27626 0.00726 -0.20590 34 -0.46331 0.48953 -0.01108 -0.35840 0.00484 -0.13561 35 0.04442 -0.19524 0.19335 -0.00896 -0.05950 -0.03298 36 0.06261 -0.27523 -0.13735 0.00003 0.04452 -0.04195 37 1.15502 0.41595 -0.03932 -1.27170 0.02050 -0.58115 38 -0.11952 0.15667 -0.09188 -0.06058 0.37012 0.11552 39 -0.16856 0.22085 0.06104 -0.09133 -0.27020 0.13494 40 0.04131 -0.01541 0.27778 -0.17201 0.07611 -0.04048 41 -1.67886 -1.46751 2.47386 -1.53180 1.41487 -0.75183 42 -0.76376 0.76068 0.02070 -0.01285 0.03120 -0.01657 43 0.00572 0.04145 -0.23499 0.14550 -0.18195 0.09667 44 0.19043 -0.32225 0.20158 0.10310 -0.01078 -0.06307 45 -0.41609 0.37623 -0.25716 0.22648 -0.13249 0.05015 46 0.10565 -0.32877 -0.04248 -0.12021 -0.01106 0.05006 47 -0.48225 -0.01098 0.26924 -0.27266 0.42053 0.20054 48 1.03351 0.45721 -1.05243 0.62041 -0.39167 0.33318 49 -0.27643 0.19270 0.04665 0.03924 0.06461 -0.30679 50 0.04133 -0.01544 -0.28787 -0.15457 -0.07308 -0.04570 51 -1.67920 -1.46776 -2.56348 -1.37650 -1.35812 -0.84921 52 -0.76367 0.76068 -0.02151 -0.01153 -0.02991 -0.01872 53 0.00577 0.04149 0.24352 0.13075 0.17466 0.10922 54 0.19036 -0.32223 -0.19483 0.11532 0.01516 -0.06212 55 0.23708 -0.43463 -0.05641 -0.18518 -0.03543 0.02825 56 -0.35777 0.24645 0.26700 0.15787 0.12393 0.07275 57 -0.48225 -0.01103 -0.28549 -0.25557 -0.43356 0.17046 58 -0.60238 0.03072 -0.40152 -0.14356 -0.16179 -0.41204 59 0.88410 0.49529 1.01283 0.53711 0.33228 0.23688 55 56 57 58 59 ----------- ----------- ----------- ----------- ----------- 1 0.02787 0.00000 -0.00000 -0.13625 2.62626 2 0.02164 0.00000 -0.00000 -1.86119 -4.39143 3 0.00836 -0.36985 0.13548 0.00365 0.00205 4 0.01373 -0.04156 -0.34769 0.00598 0.00336 5 0.01930 0.18981 0.18789 0.00843 0.00473 6 -0.18438 -0.00004 0.00003 7.21347 5.49932 7 -0.03102 0.89820 -0.32903 -0.01590 -0.01293 8 -0.05087 0.10092 0.84440 -0.02601 -0.02115 9 -0.07157 -0.46097 -0.45632 -0.03666 -0.02982 10 2.45935 0.00001 -0.00006 4.34480 4.76132 11 0.10000 -0.49478 0.18126 -0.06371 -0.07712 12 0.16351 -0.05558 -0.46506 -0.10425 -0.12620 13 0.23078 0.25386 0.25130 -0.14696 -0.17791 14 0.40156 -0.00000 -0.00001 -0.70805 -1.00234 15 0.02050 0.06966 -0.02552 0.01528 0.00902 16 0.03360 0.00782 0.06547 0.02501 0.01476 17 0.04733 -0.03574 -0.03538 0.03526 0.02081 18 -0.37997 0.89885 -0.32927 -3.20563 -2.50965 19 0.59038 -0.07102 -0.82434 -0.01515 -0.01542 20 0.83210 0.48191 0.42665 -0.02135 -0.02174 21 -0.07722 -0.28246 0.83802 -3.21339 -2.51756 22 1.36173 0.56756 0.30658 -0.03494 -0.03558 23 0.39952 -0.61639 -0.50876 -3.22563 -2.53002 24 0.11762 -0.14141 0.05181 -2.36297 -2.42621 25 -0.39213 0.10034 0.19100 0.02353 0.02399 26 -0.55272 -0.01444 -0.15625 0.03317 0.03383 27 -0.08354 0.06872 -0.10220 -2.35090 -2.41390 28 -0.90452 -0.14840 0.00040 0.05428 0.05535 29 -0.40011 0.07260 0.05044 -2.33189 -2.39452 30 0.07739 -0.25126 0.09204 -0.05544 -0.02993 31 -0.56918 -0.00500 0.00184 0.34872 0.35177 32 -0.45463 0.48022 -0.17591 -0.13771 -0.07553 33 0.03584 -0.26628 0.09754 0.11707 0.14676 34 -0.38893 0.80541 -0.29504 0.07578 0.12091 35 -0.03476 0.00294 -0.07914 -0.00095 -0.00055 36 -0.04900 0.05757 0.03428 -0.00135 -0.00078 37 0.45165 -0.31274 0.11456 -0.16441 -0.21652 38 0.11534 -0.02343 -0.01446 0.00384 0.00423 39 0.16253 -0.01725 0.02267 0.00541 0.00597 40 0.07739 0.04592 -0.26361 -0.05544 -0.02993 41 -0.56894 0.00092 -0.00538 0.34871 0.35176 42 -0.45464 -0.08776 0.50386 -0.13771 -0.07553 43 0.03580 0.04867 -0.27937 0.11707 0.14675 44 0.10129 -0.02741 -0.27019 -0.02604 -0.04075 45 -0.37994 -0.16169 0.80216 0.07072 0.11327 46 -0.01670 0.05186 -0.02295 -0.00806 -0.01143 47 -0.05651 -0.03801 0.09195 0.05793 0.07562 48 0.47307 0.04860 -0.31623 -0.15269 -0.20144 49 0.12905 0.01298 0.00668 0.02007 0.02523 50 0.07737 0.20534 0.17157 -0.05544 -0.02993 51 -0.56924 0.00420 0.00353 0.34871 0.35176 52 -0.45465 -0.39247 -0.32792 -0.13772 -0.07553 53 0.03583 0.21761 0.18182 0.11707 0.14676 54 0.10130 0.15361 0.22396 -0.02604 -0.04075 55 0.10979 0.26341 0.15277 -0.03098 -0.04823 56 -0.36408 -0.58755 -0.48462 0.06409 0.10312 57 -0.05660 -0.08841 -0.04564 0.05793 0.07562 58 -0.03458 -0.07448 -0.08211 0.06941 0.09039 59 0.48922 0.22966 0.19374 -0.13747 -0.18178 center of mass -------------- x = -0.02913321 y = -0.04767447 z = -0.06720907 moments of inertia (a.u.) ------------------ 6.431079484351 0.637653055711 0.898926395482 0.637653055711 7.084888751487 1.470992728883 0.898926395482 1.470992728883 8.115195467883 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 0.270989 0.135494 0.135494 0.000000 1 0 1 0 0.445330 0.222665 0.222665 0.000000 1 0 0 1 0.627689 0.313845 0.313845 -0.000000 2 2 0 0 -4.961148 -4.645405 -4.645405 4.329662 2 1 1 0 -0.467849 0.099444 0.099444 -0.666737 2 1 0 1 -0.659433 0.140247 0.140247 -0.939927 2 0 2 0 -5.439333 -4.542682 -4.542682 3.646032 2 0 1 1 -1.079042 0.229523 0.229523 -1.538088 2 0 0 2 -6.196574 -4.382652 -4.382652 2.568731 Task times cpu: 7.9s wall: 8.0s 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-b3lyp-116784.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 0.53302090644216193 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-116784.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 0.11473029753249547 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: 258 258 2.13e+04 1349 7463 0 0 5259 number of processes/call 1.00e+00 1.01e+00 1.00e+00 0.00e+00 0.00e+00 bytes total: 3.40e+07 5.51e+06 1.70e+07 0.00e+00 0.00e+00 4.21e+04 bytes remote: 6.40e+05 3.21e+05 4.93e+05 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 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: 10.1s wall: 10.3s # MYMACHINENAME: Eric Bylaska - we19993.emsl.pnl.gov :MYMACHINENAME