argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2020-10-24-3-33-107938.nw ============================== echo of input deck ============================== permanent_dir /home/bylaska/Projects/Work/RUNARROWS0 scratch_dir /home/bylaska/Projects/Work/RUNARROWS0 ######################### START NWCHEM INPUT DECK - NWJOB 107938 ######################## # # NWChemJobId: 5f91cc07ffdf8971c4266b82 # # NWChem Input Generation (tnt_submit5) - The current time is Thu Oct 22 11:14:25 2020 # - adding tag homolumoresubmitjob:50521:homolumoresubmitjob osmiles:[S]:osmiles to input deck. # # - pubchem_synonyms = ['hydrogen sulfide', 'Hydrosulfuric acid', 'sulfane', 'Dihydrogen sulfide', 'Stink DAMP', 'Hydrogen sulphide', 'Dihydrogen monosulfide', 'Sulfureted hydrogen', 'Sewer gas', 'Netzschwefel', 'Kolospray', 'Liquamat', 'Micowetsulf', 'M # # - queue_number = 107938 # - mformula = S1 # - name = /srv/arrows/Projects/Work/homolumo-50521.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} mult{3} property{mo_coefficients} # - smiles = [S] # - csmiles = [S] # - InChI = InChI=1S/S # - InChIKey = NINIDFKCEFEMDL-UHFFFAOYSA-N # - pubchem_cid = 402 # - pubchem_smiles = S # - pubchem_iupac = sulfane # - pubchem_synonym0 = hydrogen sulfide # - 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 # - charge = 0 # - mult = 3 # - babel gen. xyz = True # - cactus gen. xyz = False # - bonds rotated = False # - machine = Shirky # - emailresults = # # - twirl webpage = TwirlMol Link # - image webpage = GIF Image Link # - nmrdb webpage = 1H NMR prediction # - nmrdb webpage = 13C NMR prediction # - nmrdb webpage = COSY prediction # - nmrdb webpage = HSQC/HMBC prediction # # # # # # # # # # # # # # # # # # # # # # # # # # # # .. # S # # # # # title "swnc: cb theory=dft xc=b3lyp formula=S1 charge=0 mult=3" #machinejob:Shirky #vtag= homolumoresubmitjob:50521:homolumoresubmitjob osmiles:[S]:osmiles echo start dft-b3lyp-107938 memory 1900 mb charge 0 geometry units angstroms print xyz noautosym noautoz S 0.000000 0.000000 0.000000 end basis "ao basis" cartesian print S library 6-311++G(2d,2p) end dft print "final vectors" direct noio grid nodisk mult 3 xc b3lyp iterations 5001 end unset scf:converged cosmo do_gasphase .true. rsolv 0.0 ifscrn 2 minbem 3 maxbem 3 radius 2.023000 end task dft energy ignore ### Generating HOMO and LUMO Gaussian cube files ### dplot TITLE HOMO_Alpha_Orbital vectors dft-b3lyp-107938.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin alpha orbitals view 1 9 gaussian output homo-alpha.cube end task dplot dplot TITLE LUMO_Alpha_Orbital vectors dft-b3lyp-107938.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin alpha orbitals view 1 10 gaussian output lumo-alpha.cube end task dplot dplot TITLE HOMO_Beta_Orbital vectors dft-b3lyp-107938.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin beta orbitals view 1 7 gaussian output homo-beta.cube end task dplot dplot TITLE LUMO_Beta_Orbital vectors dft-b3lyp-107938.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin beta orbitals view 1 8 gaussian output lumo-beta.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 107938 ######################## ================================================================================ 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 = Sat Oct 24 03:33:05 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-2020-10-24-3-33-107938.nw prefix = dft-b3lyp-107938. data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-107938.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=b3lyp formula=S1 charge=0 mult=3 ------------------------------------------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 S 16.0000 0.00000000 0.00000000 0.00000000 Atomic Mass ----------- S 31.972070 Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 XYZ format geometry ------------------- 1 geometry S 0.00000000 0.00000000 0.00000000 library name resolved from: .nwchemrc library file name is: Basis "ao basis" -> "" (cartesian) ----- S (Sulphur) ----------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 9.34134000E+04 0.000743 1 S 1.39617000E+04 0.005793 1 S 3.16991000E+03 0.029954 1 S 9.02456000E+02 0.119028 1 S 2.97158000E+02 0.368432 1 S 1.08702000E+02 0.577299 2 S 1.08702000E+02 0.143186 2 S 4.31553000E+01 0.624465 2 S 1.81079000E+01 0.283366 3 S 5.56009000E+00 1.000000 4 S 2.13183000E+00 1.000000 5 S 4.20403000E-01 1.000000 6 S 1.36045000E-01 1.000000 7 P 4.95040000E+02 0.008309 7 P 1.17221000E+02 0.064024 7 P 3.77749000E+01 0.277614 7 P 1.40584000E+01 0.745076 8 P 5.56574000E+00 0.613712 8 P 2.26297000E+00 0.443818 9 S 4.05000000E-02 1.000000 10 P 4.05000000E-02 1.000000 11 P 8.07994000E-01 1.000000 12 P 2.77460000E-01 1.000000 13 P 7.71410000E-02 1.000000 14 D 1.30000000E+00 1.000000 15 D 3.25000000E-01 1.000000 Summary of "ao basis" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- S 6-311++G(2d,2p) 15 37 7s6p2d unset: warning: scf:converged is not in the database NWChem DFT Module ----------------- swnc: cb theory=dft xc=b3lyp formula=S1 charge=0 mult=3 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- S 6-311++G(2d,2p) 15 37 7s6p2d 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 16.000 2.023 solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 0.00000000 0.00000000 0.00000000 2.023 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 128, 0 ) 0 number of -cosmo- surface points = 128 molecular surface = 51.428 angstrom**2 molecular volume = 34.680 angstrom**3 G(cav/disp) = 1.117 kcal/mol ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 16 Alpha electrons : 9 Beta electrons : 7 Charge : 0 Spin multiplicity: 3 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 37 number of shells: 15 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. --- ---------- --------- --------- --------- S 1.00 88 8.0 590 Grid pruning is: on Number of quadrature shells: 88 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: -397.48024795 Non-variational initial energy ------------------------------ Total energy = -397.187110 1-e energy = -549.324099 2-e energy = 152.136990 HOMO = -0.286138 LUMO = -0.286138 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 62256566 Stack Space remaining (MW): 62.26 62258764 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -398.1165159207 -3.98D+02 6.18D-03 1.72D-01 1.3 2.62D-03 1.38D-01 d= 0,ls=0.0,diis 2 -398.1314443698 -1.49D-02 2.47D-03 7.39D-03 1.5 2.54D-03 6.87D-03 d= 0,ls=0.0,diis 3 -398.1337757466 -2.33D-03 8.24D-04 3.01D-03 1.7 6.00D-04 2.26D-03 d= 0,ls=0.0,diis 4 -398.1345573097 -7.82D-04 9.57D-05 1.12D-05 2.0 4.34D-05 3.40D-06 d= 0,ls=0.0,diis 5 -398.1345621269 -4.82D-06 6.35D-06 5.07D-08 2.2 1.77D-05 2.25D-07 d= 0,ls=0.0,diis 6 -398.1345622421 -1.15D-07 1.06D-06 5.67D-10 2.5 7.79D-07 2.08D-10 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.26 62256022 Stack Space remaining (MW): 62.26 62258764 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.0,diis 1 -398.1368296369 -2.27D-03 3.72D-04 6.10D-05 2.9 3.45D-04 5.74D-05 d= 0,ls=0.0,diis 2 -398.1369023838 -7.27D-05 9.06D-05 4.36D-06 3.3 3.69D-05 1.08D-06 d= 0,ls=0.0,diis 3 -398.1369043670 -1.98D-06 1.58D-05 1.24D-06 3.6 2.39D-05 1.32D-06 d= 0,ls=0.0,diis 4 -398.1369048974 -5.30D-07 3.50D-06 1.14D-08 4.0 1.92D-05 2.20D-08 d= 0,ls=0.0,diis 5 -398.1369050277 -1.30D-07 3.28D-06 7.90D-09 4.3 1.93D-05 1.29D-08 d= 0,ls=0.0,diis 6 -398.1369051552 -1.27D-07 5.58D-06 7.04D-09 4.7 3.44D-05 1.27D-08 d= 0,ls=0.0,diis 7 -398.1369053805 -2.25D-07 1.33D-04 6.91D-09 5.1 8.19D-04 1.25D-08 d= 0,ls=0.0,diis 8 -398.1369101176 -4.74D-06 2.47D-05 1.62D-08 5.4 1.51D-04 1.14D-08 d= 0,ls=0.0,diis 9 -398.1369108569 -7.39D-07 1.16D-04 1.96D-08 5.8 7.06D-04 1.19D-08 d= 0,ls=0.0,diis 10 -398.1369137512 -2.89D-06 3.13D-04 7.25D-09 6.2 1.87D-03 5.15D-09 d= 0,ls=0.0,diis 11 -398.1369155840 -1.83D-06 2.45D-05 1.49D-06 6.6 1.40D-04 4.95D-07 d= 0,ls=0.0,diis 12 -398.1369159023 -3.18D-07 1.50D-05 1.07D-06 6.9 3.91D-05 3.54D-07 d= 0,ls=0.0,diis 13 -398.1369163277 -4.25D-07 2.25D-05 4.29D-07 7.3 1.83D-05 1.43D-07 d= 0,ls=0.0,diis 14 -398.1369166126 -2.85D-07 1.16D-06 1.06D-09 7.7 3.47D-06 3.51D-10 Total DFT energy = -398.136916612600 One electron energy = -549.536042070683 Coulomb energy = 177.042487310836 Exchange-Corr. energy = -25.645794624913 Nuclear repulsion energy = 0.000000000000 COSMO energy = 0.002432772159 Numeric. integr. density = 15.999999998902 Total iterative time = 6.7s COSMO solvation results ----------------------- gas phase energy = -398.134562242096 sol phase energy = -398.136916612600 (electrostatic) solvation energy = 0.002354370504 ( 1.48 kcal/mol) DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-8.891113D+01 MO Center= 1.2D-17, 1.2D-18, 2.9D-18, r^2= 3.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.654171 1 S s 1 0.410897 1 S s Vector 2 Occ=1.000000D+00 E=-7.992242D+00 MO Center= 2.4D-15, 1.5D-15, 2.1D-15, r^2= 7.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.589626 1 S s 3 0.522488 1 S s 2 -0.320730 1 S s 1 -0.119653 1 S s 5 0.027292 1 S s Vector 3 Occ=1.000000D+00 E=-5.961151D+00 MO Center= -1.1D-18, 1.3D-16, -2.0D-15, r^2= 6.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.704362 1 S pz 9 0.377084 1 S pz 10 0.059747 1 S px 19 0.059475 1 S pz 7 0.031986 1 S px Vector 4 Occ=1.000000D+00 E=-5.961150D+00 MO Center= -1.8D-15, 2.9D-17, 2.5D-16, r^2= 6.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.704362 1 S px 7 0.377084 1 S px 12 -0.059747 1 S pz 17 0.059475 1 S px 9 -0.031986 1 S pz Vector 5 Occ=1.000000D+00 E=-5.941886D+00 MO Center= 1.2D-16, -1.5D-15, 2.7D-16, r^2= 6.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.707330 1 S py 8 0.378707 1 S py 18 0.058264 1 S py Vector 6 Occ=1.000000D+00 E=-7.288223D-01 MO Center= 4.5D-14, 1.7D-14, 3.5D-14, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.731105 1 S s 4 -0.375487 1 S s 6 0.323048 1 S s 3 -0.228245 1 S s 2 0.106044 1 S s 32 0.064028 1 S dxx 37 0.064030 1 S dzz 1 0.037235 1 S s 35 0.027653 1 S dyy Vector 7 Occ=1.000000D+00 E=-3.353658D-01 MO Center= 1.0D-14, 5.6D-15, -3.0D-14, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.626529 1 S pz 19 0.303450 1 S pz 25 0.288281 1 S pz 12 -0.207218 1 S pz 9 -0.108836 1 S pz 20 0.053670 1 S px 16 -0.051130 1 S pz 17 0.025994 1 S px Vector 8 Occ=1.000000D+00 E=-3.353638D-01 MO Center= -3.0D-14, 6.1D-15, 1.5D-14, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.626527 1 S px 17 0.303449 1 S px 23 0.288283 1 S px 10 -0.207218 1 S px 7 -0.108836 1 S px 22 -0.053670 1 S pz 14 -0.051130 1 S px 19 -0.025994 1 S pz Vector 9 Occ=1.000000D+00 E=-2.940879D-01 MO Center= 1.4D-14, -9.9D-15, 1.2D-14, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.599501 1 S py 24 0.338737 1 S py 18 0.294494 1 S py 11 -0.201106 1 S py 8 -0.106198 1 S py 15 -0.051134 1 S py Vector 10 Occ=0.000000D+00 E= 1.236489D-02 MO Center= 7.3D-14, 6.0D-14, 2.1D-14, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.585474 1 S s 6 -1.370559 1 S s 35 0.182485 1 S dyy 4 0.169102 1 S s 32 0.169889 1 S dxx 37 0.169888 1 S dzz 5 -0.158226 1 S s 3 0.070395 1 S s 29 0.038591 1 S dyy 2 -0.031309 1 S s Vector 11 Occ=0.000000D+00 E= 5.238514D-02 MO Center= 4.0D-16, -5.8D-14, 3.5D-16, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.614699 1 S py 24 -0.799861 1 S py 21 -0.141844 1 S py 18 -0.120726 1 S py 11 0.065207 1 S py 8 0.033163 1 S py Vector 12 Occ=0.000000D+00 E= 5.396908D-02 MO Center= -6.9D-14, 6.2D-17, 4.2D-15, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.596242 1 S px 23 -0.768557 1 S px 20 -0.125800 1 S px 17 -0.117988 1 S px 16 -0.093133 1 S pz 10 0.061453 1 S px 25 0.044841 1 S pz 7 0.030857 1 S px Vector 13 Occ=0.000000D+00 E= 5.396917D-02 MO Center= -1.4D-15, 1.0D-16, -2.6D-14, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.596242 1 S pz 25 -0.768555 1 S pz 22 -0.125799 1 S pz 19 -0.117988 1 S pz 14 0.093133 1 S px 12 0.061453 1 S pz 23 -0.044841 1 S px 9 0.030857 1 S pz Vector 14 Occ=0.000000D+00 E= 3.109272D-01 MO Center= -1.7D-14, -7.3D-15, 1.6D-13, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.662576 1 S pz 16 -1.781796 1 S pz 22 -0.955210 1 S pz 23 0.258203 1 S px 14 -0.172790 1 S px 19 -0.149492 1 S pz 12 0.120959 1 S pz 20 -0.092632 1 S px 9 0.068818 1 S pz Vector 15 Occ=0.000000D+00 E= 3.109276D-01 MO Center= 2.4D-13, -6.3D-15, -6.3D-14, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 2.662576 1 S px 14 -1.781795 1 S px 20 -0.955212 1 S px 25 -0.258203 1 S pz 16 0.172790 1 S pz 17 -0.149492 1 S px 10 0.120959 1 S px 22 0.092632 1 S pz 7 0.068818 1 S px Vector 16 Occ=0.000000D+00 E= 3.176497D-01 MO Center= -1.7D-14, 2.2D-13, -1.3D-14, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.671713 1 S py 15 -1.780641 1 S py 21 -0.995814 1 S py 18 -0.143622 1 S py 11 0.123503 1 S py 8 0.071142 1 S py Vector 17 Occ=0.000000D+00 E= 3.278953D-01 MO Center= 2.2D-14, 5.7D-18, 2.6D-14, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.546507 1 S dxz 28 0.345294 1 S dxz Vector 18 Occ=0.000000D+00 E= 3.280069D-01 MO Center= 2.5D-14, 6.0D-18, 2.1D-14, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.773204 1 S dxx 37 -0.773253 1 S dzz 26 0.172683 1 S dxx 31 -0.172692 1 S dzz Vector 19 Occ=0.000000D+00 E= 3.481521D-01 MO Center= -3.0D-13, -2.1D-13, -1.6D-13, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.389473 1 S s 5 -1.943374 1 S s 13 -1.644706 1 S s 32 -1.470607 1 S dxx 37 -1.470585 1 S dzz 35 -1.236205 1 S dyy 26 -0.260423 1 S dxx 31 -0.260418 1 S dzz 29 -0.196940 1 S dyy 3 0.118785 1 S s Vector 20 Occ=0.000000D+00 E= 3.568216D-01 MO Center= 1.7D-16, 1.3D-15, 1.9D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.545051 1 S dyz 30 0.337219 1 S dyz 33 0.132498 1 S dxy 27 0.028919 1 S dxy Vector 21 Occ=0.000000D+00 E= 3.568230D-01 MO Center= 3.1D-15, 6.1D-16, -2.7D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 1.545051 1 S dxy 27 0.337219 1 S dxy 36 -0.132498 1 S dyz 30 -0.028919 1 S dyz Vector 22 Occ=0.000000D+00 E= 3.680792D-01 MO Center= 4.0D-16, -1.8D-14, 1.1D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 -1.125985 1 S dyy 6 1.113046 1 S s 5 -0.373813 1 S s 13 -0.278089 1 S s 29 -0.234106 1 S dyy 32 0.197257 1 S dxx 37 0.197230 1 S dzz 26 0.049465 1 S dxx 31 0.049459 1 S dzz 3 0.031845 1 S s Vector 23 Occ=0.000000D+00 E= 1.310084D+00 MO Center= 6.6D-14, 2.2D-14, 4.5D-14, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 7.219671 1 S s 32 -3.048057 1 S dxx 37 -3.048058 1 S dzz 35 -3.028058 1 S dyy 5 1.785197 1 S s 4 -1.456775 1 S s 13 -0.990112 1 S s 29 -0.742641 1 S dyy 26 -0.697698 1 S dxx 31 -0.697696 1 S dzz Vector 24 Occ=0.000000D+00 E= 1.591747D+00 MO Center= 1.3D-14, 6.9D-15, -3.2D-14, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.962603 1 S pz 19 -1.778923 1 S pz 25 -1.424546 1 S pz 16 0.748337 1 S pz 12 0.411169 1 S pz 9 0.172369 1 S pz 20 0.168427 1 S px 17 -0.152664 1 S px 23 -0.122252 1 S px 14 0.064221 1 S px Vector 25 Occ=0.000000D+00 E= 1.591749D+00 MO Center= -3.9D-14, 7.0D-15, 1.8D-14, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.962603 1 S px 17 -1.778924 1 S px 23 -1.424545 1 S px 14 0.748336 1 S px 10 0.411169 1 S px 7 0.172369 1 S px 22 -0.168427 1 S pz 19 0.152664 1 S pz 25 0.122252 1 S pz 16 -0.064221 1 S pz Vector 26 Occ=0.000000D+00 E= 1.624378D+00 MO Center= 1.7D-14, -9.7D-15, 1.4D-14, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -1.959932 1 S py 18 1.787241 1 S py 24 1.408635 1 S py 15 -0.739982 1 S py 11 -0.413371 1 S py 8 -0.173910 1 S py Vector 27 Occ=0.000000D+00 E= 2.032250D+00 MO Center= -1.8D-14, -4.4D-18, -1.5D-14, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.917517 1 S dxz 34 -1.185080 1 S dxz Vector 28 Occ=0.000000D+00 E= 2.032309D+00 MO Center= -1.8D-14, -4.6D-18, -1.2D-14, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.958738 1 S dxx 31 -0.958764 1 S dzz 32 -0.592572 1 S dxx 37 0.592574 1 S dzz Vector 29 Occ=0.000000D+00 E= 2.060397D+00 MO Center= -1.4D-15, -7.2D-15, -1.7D-14, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 1.911798 1 S dyz 36 -1.175295 1 S dyz 27 0.163015 1 S dxy 33 -0.100215 1 S dxy Vector 30 Occ=0.000000D+00 E= 2.060399D+00 MO Center= -1.7D-14, -7.5D-15, 1.4D-15, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.911798 1 S dxy 33 -1.175295 1 S dxy 30 -0.163015 1 S dyz 36 0.100215 1 S dyz Vector 31 Occ=0.000000D+00 E= 2.070442D+00 MO Center= -3.8D-15, -1.2D-14, -3.9D-15, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 1.071108 1 S dyy 35 -0.769595 1 S dyy 26 -0.590278 1 S dxx 31 -0.590241 1 S dzz 32 0.249844 1 S dxx 37 0.249821 1 S dzz 6 0.183371 1 S s 5 0.120533 1 S s 4 -0.056500 1 S s Vector 32 Occ=0.000000D+00 E= 3.678438D+00 MO Center= 1.3D-15, 4.1D-16, 1.0D-15, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.879792 1 S s 6 4.864067 1 S s 4 -2.860346 1 S s 32 -2.855582 1 S dxx 35 -2.846258 1 S dyy 37 -2.855582 1 S dzz 26 -2.674640 1 S dxx 29 -2.684999 1 S dyy 31 -2.674639 1 S dzz 13 -0.555471 1 S s Vector 33 Occ=0.000000D+00 E= 1.211777D+01 MO Center= 6.7D-16, 8.2D-16, 4.7D-16, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.065261 1 S s 3 -3.178237 1 S s 26 -2.277225 1 S dxx 29 -2.278632 1 S dyy 31 -2.277224 1 S dzz 6 2.218532 1 S s 4 1.929037 1 S s 32 -1.396469 1 S dxx 35 -1.395848 1 S dyy 37 -1.396469 1 S dzz Vector 34 Occ=0.000000D+00 E= 1.721309D+01 MO Center= -1.0D-16, 3.7D-17, -8.0D-16, r^2= 2.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.369336 1 S pz 9 -1.207049 1 S pz 19 -0.934851 1 S pz 22 0.562089 1 S pz 25 -0.344155 1 S pz 16 0.182049 1 S pz 10 0.116300 1 S px 7 -0.102517 1 S px 17 -0.079399 1 S px 20 0.047739 1 S px Vector 35 Occ=0.000000D+00 E= 1.721309D+01 MO Center= -8.6D-16, -3.7D-17, 1.1D-16, r^2= 2.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.369336 1 S px 7 -1.207049 1 S px 17 -0.934851 1 S px 20 0.562089 1 S px 23 -0.344155 1 S px 14 0.182049 1 S px 12 -0.116300 1 S pz 9 0.102517 1 S pz 19 0.079399 1 S pz 22 -0.047739 1 S pz Vector 36 Occ=0.000000D+00 E= 1.723347D+01 MO Center= 2.6D-17, -2.3D-16, -9.6D-17, r^2= 2.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.374511 1 S py 8 -1.211275 1 S py 18 -0.938839 1 S py 21 0.564101 1 S py 24 -0.345164 1 S py 15 0.182588 1 S py Vector 37 Occ=0.000000D+00 E= 1.943837D+02 MO Center= -1.4D-17, 5.4D-18, 4.5D-18, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.948122 1 S s 3 -1.729745 1 S s 1 -1.553336 1 S s 5 1.161076 1 S s 4 0.887000 1 S s 26 -0.552935 1 S dxx 29 -0.552943 1 S dyy 31 -0.552935 1 S dzz 6 0.520544 1 S s 32 -0.322160 1 S dxx DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-8.889913D+01 MO Center= 3.6D-18, -3.5D-19, -2.2D-18, r^2= 3.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.654162 1 S s 1 0.410957 1 S s Vector 2 Occ=1.000000D+00 E=-7.981377D+00 MO Center= 1.5D-15, 1.8D-16, 1.5D-15, r^2= 7.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.591817 1 S s 3 0.520902 1 S s 2 -0.320527 1 S s 1 -0.119594 1 S s 5 0.027190 1 S s Vector 3 Occ=1.000000D+00 E=-5.938930D+00 MO Center= 1.2D-16, 2.6D-16, -1.3D-15, r^2= 6.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.705507 1 S pz 9 0.376042 1 S pz 10 0.060193 1 S px 19 0.059050 1 S pz 7 0.032084 1 S px Vector 4 Occ=1.000000D+00 E=-5.938930D+00 MO Center= -1.2D-15, 9.0D-17, 2.4D-16, r^2= 6.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.705507 1 S px 7 0.376042 1 S px 12 -0.060193 1 S pz 17 0.059050 1 S px 9 -0.032084 1 S pz Vector 5 Occ=1.000000D+00 E=-5.935171D+00 MO Center= 9.3D-17, -1.7D-16, 2.0D-16, r^2= 6.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.707722 1 S py 8 0.378401 1 S py 18 0.058090 1 S py Vector 6 Occ=1.000000D+00 E=-6.354569D-01 MO Center= 2.8D-14, 2.4D-14, 2.0D-14, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.681946 1 S s 4 -0.360260 1 S s 6 0.356911 1 S s 3 -0.230580 1 S s 2 0.105878 1 S s 35 0.064188 1 S dyy 32 0.040547 1 S dxx 37 0.040546 1 S dzz 1 0.037073 1 S s Vector 7 Occ=1.000000D+00 E=-2.671066D-01 MO Center= 1.2D-14, -2.1D-14, 9.6D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.578584 1 S py 24 0.367906 1 S py 18 0.289287 1 S py 11 -0.196998 1 S py 8 -0.104424 1 S py 15 -0.046926 1 S py Vector 8 Occ=0.000000D+00 E=-1.787773D-01 MO Center= -1.2D-14, 1.1D-14, 1.5D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.557049 1 S px 23 0.386507 1 S px 17 0.273738 1 S px 10 -0.189799 1 S px 7 -0.100764 1 S px 22 -0.046967 1 S pz 25 -0.032588 1 S pz Vector 9 Occ=0.000000D+00 E=-1.787730D-01 MO Center= 1.4D-14, 1.1D-14, -1.1D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.557048 1 S pz 25 0.386508 1 S pz 19 0.273737 1 S pz 12 -0.189798 1 S pz 9 -0.100764 1 S pz 20 0.046967 1 S px 23 0.032588 1 S px Vector 10 Occ=0.000000D+00 E= 1.737713D-02 MO Center= 6.9D-14, 4.2D-14, 5.7D-14, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 -1.625761 1 S s 6 1.516304 1 S s 35 -0.198854 1 S dyy 32 -0.193969 1 S dxx 37 -0.193969 1 S dzz 4 -0.166491 1 S s 5 0.099551 1 S s 3 -0.070530 1 S s 26 -0.034724 1 S dxx 31 -0.034724 1 S dzz Vector 11 Occ=0.000000D+00 E= 5.211250D-02 MO Center= 4.7D-16, -4.4D-14, 4.0D-16, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.637405 1 S py 24 -0.839856 1 S py 21 -0.143846 1 S py 18 -0.123574 1 S py 11 0.067442 1 S py 8 0.034476 1 S py Vector 12 Occ=0.000000D+00 E= 6.039505D-02 MO Center= -5.9D-14, 4.8D-16, 5.0D-15, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.677629 1 S px 23 -0.916867 1 S px 20 -0.138628 1 S px 17 -0.129245 1 S px 16 -0.121917 1 S pz 10 0.071013 1 S px 25 0.066631 1 S pz 7 0.036205 1 S px Vector 13 Occ=0.000000D+00 E= 6.039543D-02 MO Center= -3.5D-15, 5.9D-16, -5.9D-14, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.677631 1 S pz 25 -0.916872 1 S pz 22 -0.138628 1 S pz 19 -0.129246 1 S pz 14 0.121918 1 S px 12 0.071013 1 S pz 23 -0.066631 1 S px 9 0.036205 1 S pz Vector 14 Occ=0.000000D+00 E= 3.233257D-01 MO Center= -6.9D-15, 9.7D-14, -4.6D-15, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.660890 1 S py 15 -1.762295 1 S py 21 -1.016007 1 S py 18 -0.142905 1 S py 11 0.125833 1 S py 8 0.072928 1 S py Vector 15 Occ=0.000000D+00 E= 3.372777D-01 MO Center= 2.6D-13, -4.1D-15, -2.3D-14, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 2.627269 1 S px 14 -1.717367 1 S px 20 -1.033236 1 S px 25 -0.182696 1 S pz 17 -0.148107 1 S px 10 0.130809 1 S px 16 0.119423 1 S pz 7 0.075613 1 S px 22 0.071850 1 S pz Vector 16 Occ=0.000000D+00 E= 3.372784D-01 MO Center= 9.5D-15, -3.6D-15, 2.1D-13, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.627268 1 S pz 16 -1.717365 1 S pz 22 -1.033237 1 S pz 23 0.182696 1 S px 19 -0.148107 1 S pz 12 0.130809 1 S pz 14 -0.119423 1 S px 9 0.075613 1 S pz 20 -0.071850 1 S px Vector 17 Occ=0.000000D+00 E= 3.647120D-01 MO Center= -2.9D-13, -9.5D-14, -2.0D-13, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.555693 1 S s 5 -1.951131 1 S s 13 -1.638233 1 S s 32 -1.485013 1 S dxx 37 -1.485015 1 S dzz 35 -1.409835 1 S dyy 26 -0.260557 1 S dxx 31 -0.260557 1 S dzz 29 -0.247261 1 S dyy 3 0.125474 1 S s Vector 18 Occ=0.000000D+00 E= 4.067916D-01 MO Center= -4.8D-16, -6.9D-15, -4.8D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.547819 1 S dyz 30 0.328940 1 S dyz 33 0.154870 1 S dxy 27 0.032913 1 S dxy Vector 19 Occ=0.000000D+00 E= 4.067917D-01 MO Center= -4.8D-15, -7.0D-15, 4.8D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 1.547819 1 S dxy 27 0.328940 1 S dxy 36 -0.154870 1 S dyz 30 -0.032913 1 S dyz Vector 20 Occ=0.000000D+00 E= 4.081058D-01 MO Center= 3.1D-16, -6.6D-15, 1.2D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.977552 1 S dyy 6 -0.369106 1 S s 32 -0.366929 1 S dxx 37 -0.366854 1 S dzz 29 0.203875 1 S dyy 5 0.098192 1 S s 13 0.085788 1 S s 26 -0.082694 1 S dxx 31 -0.082678 1 S dzz Vector 21 Occ=0.000000D+00 E= 4.220739D-01 MO Center= -1.0D-14, -2.5D-18, -8.4D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.554699 1 S dxz 28 0.331971 1 S dxz Vector 22 Occ=0.000000D+00 E= 4.221865D-01 MO Center= -9.9D-15, -2.3D-18, -8.0D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.777308 1 S dxx 37 -0.777340 1 S dzz 26 0.166023 1 S dxx 31 -0.166030 1 S dzz Vector 23 Occ=0.000000D+00 E= 1.340885D+00 MO Center= 5.8D-14, 3.4D-14, 4.1D-14, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 7.138173 1 S s 32 -3.030969 1 S dxx 35 -3.028524 1 S dyy 37 -3.030969 1 S dzz 5 1.851565 1 S s 4 -1.462966 1 S s 13 -0.973059 1 S s 26 -0.720558 1 S dxx 29 -0.720389 1 S dyy 31 -0.720558 1 S dzz Vector 24 Occ=0.000000D+00 E= 1.639594D+00 MO Center= 1.6D-14, -1.9D-14, 1.1D-14, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -1.955695 1 S py 18 1.787704 1 S py 24 1.398513 1 S py 15 -0.734275 1 S py 11 -0.413703 1 S py 8 -0.174497 1 S py Vector 25 Occ=0.000000D+00 E= 1.645804D+00 MO Center= -3.1D-14, 8.7D-15, 1.7D-14, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.945823 1 S px 17 1.783960 1 S px 23 1.390811 1 S px 14 -0.729180 1 S px 10 -0.414144 1 S px 7 -0.174890 1 S px 22 0.147146 1 S pz 19 -0.134906 1 S pz 25 -0.105175 1 S pz 16 0.055142 1 S pz Vector 26 Occ=0.000000D+00 E= 1.645804D+00 MO Center= 1.7D-14, 8.8D-15, -2.4D-14, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 -1.945823 1 S pz 19 1.783961 1 S pz 25 1.390811 1 S pz 16 -0.729180 1 S pz 12 -0.414144 1 S pz 9 -0.174890 1 S pz 20 -0.147146 1 S px 17 0.134906 1 S px 23 0.105175 1 S px 14 -0.055142 1 S px Vector 27 Occ=0.000000D+00 E= 2.088726D+00 MO Center= -2.0D-14, -5.7D-18, -1.4D-14, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.919868 1 S dxz 34 -1.174313 1 S dxz Vector 28 Occ=0.000000D+00 E= 2.088784D+00 MO Center= -1.7D-14, -5.1D-18, -1.4D-14, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.959932 1 S dxx 31 -0.959922 1 S dzz 32 -0.587193 1 S dxx 37 0.587186 1 S dzz Vector 29 Occ=0.000000D+00 E= 2.090366D+00 MO Center= -1.2D-15, -9.8D-15, -1.3D-14, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 1.912876 1 S dyz 36 -1.168770 1 S dyz 27 0.166489 1 S dxy 33 -0.101725 1 S dxy Vector 30 Occ=0.000000D+00 E= 2.090367D+00 MO Center= -1.6D-14, -9.5D-15, 1.4D-15, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.912876 1 S dxy 33 -1.168770 1 S dxy 30 -0.166489 1 S dyz 36 0.101725 1 S dyz Vector 31 Occ=0.000000D+00 E= 2.092990D+00 MO Center= -6.1D-15, -1.3D-14, -5.4D-15, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 1.100723 1 S dyy 35 -0.688599 1 S dyy 26 -0.562010 1 S dxx 31 -0.562028 1 S dzz 32 0.327909 1 S dxx 37 0.327920 1 S dzz Vector 32 Occ=0.000000D+00 E= 3.715760D+00 MO Center= 8.0D-16, 5.7D-16, 7.5D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.874844 1 S s 6 4.834921 1 S s 4 -2.859322 1 S s 32 -2.840804 1 S dxx 35 -2.838851 1 S dyy 37 -2.840804 1 S dzz 26 -2.671460 1 S dxx 29 -2.677159 1 S dyy 31 -2.671459 1 S dzz 13 -0.551626 1 S s Vector 33 Occ=0.000000D+00 E= 1.214722D+01 MO Center= 3.4D-16, 2.6D-16, 4.3D-16, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.068717 1 S s 3 -3.177451 1 S s 26 -2.279945 1 S dxx 29 -2.278825 1 S dyy 31 -2.279945 1 S dzz 6 2.216954 1 S s 4 1.928163 1 S s 32 -1.395868 1 S dxx 35 -1.396060 1 S dyy 37 -1.395868 1 S dzz Vector 34 Occ=0.000000D+00 E= 1.724237D+01 MO Center= -4.3D-17, -7.2D-17, -5.5D-16, r^2= 2.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.364385 1 S pz 9 -1.203007 1 S pz 19 -0.932777 1 S pz 22 0.560166 1 S pz 25 -0.342655 1 S pz 16 0.181232 1 S pz 10 0.162698 1 S px 7 -0.143455 1 S px 17 -0.111231 1 S px 20 0.066798 1 S px Vector 35 Occ=0.000000D+00 E= 1.724237D+01 MO Center= -7.2D-16, -6.3D-18, 7.7D-17, r^2= 2.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.364385 1 S px 7 -1.203007 1 S px 17 -0.932777 1 S px 20 0.560166 1 S px 23 -0.342655 1 S px 14 0.181232 1 S px 12 -0.162698 1 S pz 9 0.143455 1 S pz 19 0.111231 1 S pz 22 -0.066798 1 S pz Vector 36 Occ=0.000000D+00 E= 1.724258D+01 MO Center= -1.2D-17, -2.9D-16, -1.0D-17, r^2= 2.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.374485 1 S py 8 -1.211298 1 S py 18 -0.939325 1 S py 21 0.564133 1 S py 24 -0.345069 1 S py 15 0.182531 1 S py Vector 37 Occ=0.000000D+00 E= 1.943948D+02 MO Center= -1.5D-18, 5.2D-19, -8.2D-18, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.948140 1 S s 3 -1.729766 1 S s 1 -1.553325 1 S s 5 1.161156 1 S s 4 0.887025 1 S s 26 -0.552987 1 S dxx 29 -0.552973 1 S dyy 31 -0.552987 1 S dzz 6 0.520540 1 S s 32 -0.322164 1 S dxx Final MO vectors ---------------- global array: alpha evecs[1:37,1:37], handle: -995 1 2 3 4 5 6 ----------- ----------- ----------- ----------- ----------- ----------- 1 0.41090 -0.11965 0.00000 0.00000 0.00000 0.03723 2 0.65417 -0.32073 0.00000 0.00000 0.00000 0.10604 3 0.01666 0.52249 -0.00000 -0.00000 -0.00000 -0.22825 4 -0.00435 0.58963 -0.00000 -0.00000 -0.00000 -0.37549 5 -0.00436 0.02729 0.00000 0.00000 0.00000 0.73110 6 -0.00196 0.01136 -0.00000 0.00000 0.00000 0.32305 7 0.00000 0.00000 0.03199 0.37708 -0.00010 -0.00000 8 0.00000 0.00000 0.00001 0.00009 0.37871 -0.00000 9 0.00000 0.00000 0.37708 -0.03199 0.00000 -0.00000 10 -0.00000 0.00000 0.05975 0.70436 -0.00018 -0.00000 11 0.00000 0.00000 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-0.06109 14 0.00000 15 0.00000 16 0.00000 17 -0.00000 18 -0.00000 19 0.00000 20 -0.00000 21 0.00000 22 0.00000 23 -0.00000 24 -0.00000 25 -0.00000 26 -0.55299 27 -0.00000 28 -0.00000 29 -0.55297 30 0.00000 31 -0.55299 32 -0.32216 33 0.00000 34 0.00000 35 -0.32217 36 -0.00000 37 -0.32216 alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 9 8 7 10 overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.994 0.994 1.000 0.999 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 12 13 16 15 14 21 22 17 18 overlap 1.000 0.995 0.995 0.996 0.996 1.000 1.000 1.000 0.991 1.000 alpha 21 22 23 24 25 26 27 28 29 30 beta 19 20 23 26 25 24 27 28 29 30 overlap 1.000 0.991 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 beta 31 32 33 34 35 36 37 overlap 1.000 1.000 1.000 0.999 0.999 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 2.0035 (Exact = 2.0000) Task times cpu: 7.5s wall: 7.6s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-b3lyp-107938.movecs Output is written to : homo-alpha.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 9 is plotted max element 0.26189004935010707 Task times cpu: 2.6s wall: 2.7s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-b3lyp-107938.movecs Output is written to : lumo-alpha.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 10 is plotted max element 0.87092861119380982 Task times cpu: 1.8s 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-b3lyp-107938.movecs Output is written to : homo-beta.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : BETA The orbital 7 is plotted max element 0.25719184644914300 Task times cpu: 1.8s 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-b3lyp-107938.movecs Output is written to : lumo-beta.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : BETA The orbital 8 is plotted max element 0.24826293917114989 Task times cpu: 1.8s 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: 705 705 2572 1483 470 0 0 573 number of processes/call 2.05e+00 1.90e+00 6.44e+00 0.00e+00 0.00e+00 bytes total: 1.57e+07 6.88e+06 5.15e+06 0.00e+00 0.00e+00 4.58e+03 bytes remote: 9.48e+05 4.44e+05 9.01e+05 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 711888 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 29278008 maximum total K-bytes 81 29279 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: 15.8s wall: 16.2s # MYMACHINENAME: Eric Bylaska - arrow11.emsl.pnl.gov :MYMACHINENAME