diff --git a/QA/tests/adft_he2+/adft_he2+.out b/QA/tests/adft_he2+/adft_he2+.out index 37382dd907..bb62dd7eb1 100644 --- a/QA/tests/adft_he2+/adft_he2+.out +++ b/QA/tests/adft_he2+/adft_he2+.out @@ -1,5 +1,6 @@ - argument 1 = /data/edo/nwchem/nwchem-adft-pull3/QA/tests/adft_he2+/adft_he2+.nw - + argument 1 = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/adft_he2+/adft_he2+.nw + NWChem w/ OpenMP: maximum threads = 1 + ============================== echo of input deck ============================== @@ -95,26 +96,26 @@ task dft gradient - - - Northwest Computational Chemistry Package (NWChem) 7.0.1 + + + Northwest Computational Chemistry Package (NWChem) 7.2.0 -------------------------------------------------------- - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2020 + + Copyright (c) 1994-2022 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 -------------- @@ -130,21 +131,21 @@ task dft gradient Job information --------------- - hostname = durian - program = /data/edo/nwchem/nwchem-adft-pull3/bin/LINUX64/nwchem - date = Mon Aug 15 16:38:12 2022 + hostname = WE40672 + program = /Users/edo/nwchem/nwchem-edoapra-master/bin/MACX64/nwchem + date = Thu Dec 15 11:03:36 2022 - compiled = Mon_Aug_15_16:32:30_2022 - source = /data/edo/nwchem/nwchem-adft-pull3 - nwchem branch = 7.0.0 - nwchem revision = nwchem_on_git-4081-gff88c6166e + compiled = Wed_Dec_14_18:03:49_2022 + source = /Users/edo/nwchem/nwchem-edoapra-master + nwchem branch = 7.2.0 + nwchem revision = nwchem_on_git-4232-g9621f8a386 ga revision = 5.8.1 use scalapack = T - input = /data/edo/nwchem/nwchem-adft-pull3/QA/tests/adft_he2+/adft_he2+.nw + input = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/adft_he2+/adft_he2+.nw prefix = he2+. data base = ./he2+.db status = startup - nproc = 3 + nproc = 2 time left = -1s @@ -152,50 +153,50 @@ task dft gradient Memory information ------------------ - heap = 26214398 doubles = 200.0 Mbytes - stack = 26214395 doubles = 200.0 Mbytes + heap = 26214396 doubles = 200.0 Mbytes + stack = 26214401 doubles = 200.0 Mbytes global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) - total = 104857593 doubles = 800.0 Mbytes + total = 104857597 doubles = 800.0 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + he2+ hcth functional -------------------- 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 he 2.0000 0.00000000 0.58000000 0.00000000 2 he 2.0000 0.00000000 -0.58000000 0.00000000 - + Atomic Mass ----------- - + he 4.002600 - + Effective nuclear repulsion energy (a.u.) 1.8247491345 @@ -204,20 +205,20 @@ task dft gradient X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 1 - + Symmetry unique atoms - + 1 - - Basis "ao basis" -> "" (cartesian) + + Basis "ao basis" -> "" (spherical) ----- he (Helium) ----------- @@ -226,76 +227,76 @@ task dft gradient 1 S 3.83549367E+01 0.023814 1 S 5.76890815E+00 0.154909 1 S 1.23994070E+00 0.469981 - + 2 S 2.97578160E-01 1.000000 - + 3 P 1.00000000E+00 1.000000 + - - Summary of "ao basis" -> "" (cartesian) + Summary of "ao basis" -> "" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- he def2-svp 3 5 2s1p - Basis "cd basis" -> "" (cartesian) + Basis "cd basis" -> "" (spherical) ----- he (Helium) ----------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.18054800E+02 1.000000 - + 2 S 6.55859900E+01 1.000000 - + 3 S 3.64366600E+01 1.000000 - + 4 S 2.02425900E+01 1.000000 - + 5 S 1.12458800E+01 1.000000 - + 6 S 6.24771300E+00 1.000000 - + 7 S 3.47095200E+00 1.000000 - + 8 S 1.92830600E+00 1.000000 - + 9 S 1.07128100E+00 1.000000 - + 10 S 5.95156300E-01 1.000000 - + 11 P 5.19031300E+00 1.000000 - + 12 P 2.59515600E+00 1.000000 - + 13 P 1.29757800E+00 1.000000 - + 14 D 4.40000000E+00 1.000000 - + 15 D 2.00000000E+00 1.000000 + - - Summary of "cd basis" -> "" (cartesian) + Summary of "cd basis" -> "" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - he def2-svp-autoaux 15 31 10s3p2d - + he def2-svp-autoaux 15 29 10s3p2d + NWChem DFT Module ----------------- - - + + he2+ hcth functional + + - - - Summary of "ao basis" -> "ao basis" (cartesian) + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- @@ -304,14 +305,14 @@ task dft gradient Symmetry analysis of basis -------------------------- - + a1 4 a2 1 b1 1 b2 4 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -327,21 +328,21 @@ task dft gradient AO basis - number of functions: 10 number of shells: 6 A Charge density fitting basis will be used. - CD basis - number of functions: 62 + CD basis - number of functions: 58 number of shells: 30 An Exch-Corr fitting basis will be used. - XC basis - number of functions: 62 + XC basis - number of functions: 58 number of shells: 30 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- HCTH Method XC Functional HCTH Exchange Functional 1.000 HCTH Correlation Functional 1.000 - + Grid Information ---------------- Grid used for XC integration: medium @@ -353,7 +354,7 @@ task dft gradient Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -368,7 +369,7 @@ task dft gradient dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -377,14 +378,14 @@ task dft gradient XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -5.71032090 Renormalizing density from 4.00 to 3 - + Non-variational initial energy ------------------------------ @@ -393,11 +394,11 @@ task dft gradient 2-e energy = 2.105458 HOMO = -1.160419 LUMO = 0.881790 - - + + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated @@ -406,18 +407,18 @@ task dft gradient !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 b2 5 a1 6 b1 7 a1 8 b2 9 a2 10 b2 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated @@ -426,235 +427,288 @@ task dft gradient !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 b2 5 a1 6 b1 7 a1 8 b2 9 a2 10 b2 - - Time after variat. SCF: 2.7 - + + WARNING: movecs_in_org=atomic not equal to movecs_in=./he2+.movecs + Time after variat. SCF: 0.3 + 3 Center 2 Electron Integral Information ---------------------------------------- - Maximum number of 3-center 2e- integrals is: 6200. - This is reduced with Schwarz screening to: 4650. - Incore requires a per proc buffer size of: 1551. + Maximum number of 3-center 2e- integrals is: 5800. + This is reduced with Schwarz screening to: 4350. + Incore requires a per proc buffer size of: 2901. Minimum dble words available (all nodes) is: 52426532 - This is reduced (for later use) to: 52268684 - proc 0 Suggested buffer size is: 1551 - Max Suggested buffer size is: 1551 + This is reduced (for later use) to: 52268450 + proc 0 Suggested buffer size is: 2901 + Max Suggested buffer size is: 2901 no. integral batches is: 1000 - 0.002 MW buffer allocated for incore 3-center + 0.003 MW buffer allocated for incore 3-center 2e- integral storage on stack. - Time prior to 1st pass: 2.7 + Time prior to 1st pass: 0.3 Grid_pts file = ./he2+.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 337750284 + Max. records in memory = 5 Max. recs in file = 309761 - Grid integrated density: 2.999895287877 + Grid integrated density: 2.999621580444 Requested integration accuracy: 0.10E-05 + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + Memory utilization after 1st SCF pass: Heap Space remaining (MW): 0.00 6 - Stack Space remaining (MW): 26.21 26211588 + Stack Space remaining (MW): 26.21 26210236 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0268276651 -6.85D+00 1.60D-02 3.61D-02 2.8 - 2.47D-03 2.06D-03 - Grid integrated density: 3.000035221142 + d= 0,ls=0.0,diis 1 -5.0268499923 -6.85D+00 1.60D-02 3.61D-02 0.3 + 2.48D-03 2.06D-03 + Grid integrated density: 2.999788299590 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -5.0356851988 -8.86D-03 1.35D-03 3.43D-04 3.0 - 1.40D-03 6.49D-04 - Grid integrated density: 3.000037891957 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -5.0356995067 -8.85D-03 1.35D-03 3.42D-04 0.4 + 1.39D-03 6.43D-04 + Grid integrated density: 2.999794953502 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -5.0359141626 -2.29D-04 1.94D-04 5.70D-06 3.3 - 6.45D-05 2.57D-06 - Grid integrated density: 3.000040292876 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -5.0359165525 -2.39D-06 4.74D-06 1.77D-08 3.5 - 1.58D-06 9.37D-10 - Grid integrated density: 3.000040351237 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -5.0359165849 -3.23D-08 2.73D-07 1.41D-11 3.8 - 3.88D-07 1.06D-10 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - Total DFT energy = -5.035916584855 - One electron energy = -8.750945764094 - Coulomb energy = 3.573917939108 - Exchange-Corr. energy = -1.683637894352 + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -5.0359272528 -2.28D-04 1.94D-04 5.66D-06 0.4 + 6.51D-05 2.51D-06 + Grid integrated density: 2.999797503008 + Requested integration accuracy: 0.10E-05 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -5.0359294128 -2.16D-06 4.58D-06 1.66D-08 0.4 + 1.40D-06 7.85D-10 + Grid integrated density: 2.999797526010 + Requested integration accuracy: 0.10E-05 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -5.0359294166 -3.81D-09 2.73D-07 1.46D-11 0.4 + 3.87D-07 1.04D-10 + + + Total DFT energy = -5.035929416566 + One electron energy = -8.750948154671 + Coulomb energy = 3.573895894503 + Exchange-Corr. energy = -1.683626290879 Nuclear repulsion energy = 1.824749134482 - Numeric. integr. density = 3.000040351237 - - Total iterative time = 1.0s + Numeric. integr. density = 2.999797526010 + Total iterative time = 0.1s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 1.0 1.0 a2 0.0 0.0 b1 0.0 0.0 b2 1.0 0.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.366592D+00 Symmetry=a1 - MO Center= 0.0D+00, 3.5D-17, -1.4D-15, r^2= 5.4D-01 + + Vector 1 Occ=1.000000D+00 E=-1.366624D+00 Symmetry=a1 + MO Center= 1.3D-35, -1.3D-17, -2.7D-17, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.466006 1 He s 6 0.466006 2 He s - 2 0.238244 1 He s 7 0.238244 2 He s - - Vector 2 Occ=1.000000D+00 E=-1.111669D+00 Symmetry=b2 - MO Center= -4.6D-55, 1.4D-17, -9.3D-16, r^2= 6.6D-01 + 1 0.466026 1 He s 6 0.466026 2 He s + 2 0.238218 1 He s 7 0.238218 2 He s + + Vector 2 Occ=1.000000D+00 E=-1.111670D+00 Symmetry=b2 + MO Center= 6.4D-37, -2.2D-17, -7.2D-17, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.528598 1 He s 6 -0.528598 2 He s - 2 0.350481 1 He s 7 -0.350481 2 He s - - Vector 3 Occ=0.000000D+00 E= 5.795544D-01 Symmetry=a1 - MO Center= 1.8D-55, 3.5D-17, -1.7D-14, r^2= 1.2D+00 + 1 0.528531 1 He s 6 -0.528531 2 He s + 2 0.350579 1 He s 7 -0.350579 2 He s + + Vector 3 Occ=0.000000D+00 E= 5.796067D-01 Symmetry=a1 + MO Center= 8.7D-38, -2.5D-17, 1.4D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.768762 1 He s 6 0.768762 2 He s - 2 -0.741658 1 He s 7 -0.741658 2 He s - 4 -0.184165 1 He py 9 0.184165 2 He py - - Vector 4 Occ=0.000000D+00 E= 5.971732D-01 Symmetry=b2 - MO Center= -6.9D-69, -1.2D-16, -5.2D-15, r^2= 1.5D+00 + 1 0.768398 1 He s 6 0.768398 2 He s + 2 -0.741521 1 He s 7 -0.741521 2 He s + 4 -0.184954 1 He py 9 0.184954 2 He py + + Vector 4 Occ=0.000000D+00 E= 5.969456D-01 Symmetry=b2 + MO Center= 1.8D-53, 2.0D-18, 4.5D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.165339 1 He s 7 -1.165339 2 He s - 1 -0.744315 1 He s 6 0.744315 2 He s - 4 0.073663 1 He py 9 0.073663 2 He py - - Vector 5 Occ=0.000000D+00 E= 7.679796D-01 Symmetry=a1 - MO Center= 5.9D-27, 2.3D-16, -1.9D-15, r^2= 6.1D-01 + 2 1.165465 1 He s 7 -1.165465 2 He s + 1 -0.744406 1 He s 6 0.744406 2 He s + 4 0.073438 1 He py 9 0.073438 2 He py + + Vector 5 Occ=0.000000D+00 E= 7.676451D-01 Symmetry=a1 + MO Center= -4.2D-39, -9.5D-17, 4.3D-16, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.591800 1 He py 9 -0.591800 2 He py - 1 0.257504 1 He s 6 0.257504 2 He s - 2 -0.109045 1 He s 7 -0.109045 2 He s - - Vector 6 Occ=0.000000D+00 E= 8.453880D-01 Symmetry=b1 - MO Center= -6.4D-27, 9.7D-16, 1.6D-38, r^2= 6.6D-01 + 4 0.591553 1 He py 9 -0.591553 2 He py + 1 0.258551 1 He s 6 0.258551 2 He s + 2 -0.110024 1 He s 7 -0.110024 2 He s + + Vector 6 Occ=0.000000D+00 E= 8.453183D-01 Symmetry=b1 + MO Center= -1.3D-35, 1.9D-17, -7.0D-57, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.677136 1 He px 8 0.677136 2 He px - - Vector 7 Occ=0.000000D+00 E= 8.453880D-01 Symmetry=a1 - MO Center= 5.1D-28, 1.0D-16, 2.0D-14, r^2= 6.6D-01 + + Vector 7 Occ=0.000000D+00 E= 8.453183D-01 Symmetry=a1 + MO Center= -3.5D-66, -1.1D-17, -1.8D-15, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.677136 1 He pz 10 0.677136 2 He pz - - Vector 8 Occ=0.000000D+00 E= 1.238318D+00 Symmetry=a2 - MO Center= 4.3D-34, -9.6D-16, 1.6D-68, r^2= 7.2D-01 + + Vector 8 Occ=0.000000D+00 E= 1.238112D+00 Symmetry=a2 + MO Center= -2.8D-37, -3.8D-18, -2.2D-89, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.741445 1 He px 8 -0.741445 2 He px - - Vector 9 Occ=0.000000D+00 E= 1.238318D+00 Symmetry=b2 - MO Center= -1.8D-49, 4.7D-19, 5.4D-15, r^2= 7.2D-01 + + Vector 9 Occ=0.000000D+00 E= 1.238112D+00 Symmetry=b2 + MO Center= 8.6D-78, 0.0D+00, -2.6D-16, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.741445 1 He pz 10 -0.741445 2 He pz - - Vector 10 Occ=0.000000D+00 E= 2.118666D+00 Symmetry=b2 - MO Center= -1.5D-34, -2.0D-16, 6.6D-16, r^2= 8.3D-01 + + Vector 10 Occ=0.000000D+00 E= 2.119200D+00 Symmetry=b2 + MO Center= -2.6D-39, 1.1D-16, -1.2D-16, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.981856 1 He py 9 0.981856 2 He py - 2 -0.702113 1 He s 7 0.702113 2 He s - 1 0.178302 1 He s 6 -0.178302 2 He s - - + 4 0.981872 1 He py 9 0.981872 2 He py + 2 -0.701854 1 He s 7 0.701854 2 He s + 1 0.178122 1 He s 6 -0.178122 2 He s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.260559D+00 Symmetry=a1 - MO Center= 6.7D-33, -8.3D-16, 9.8D-16, r^2= 5.6D-01 + + Vector 1 Occ=1.000000D+00 E=-1.260580D+00 Symmetry=a1 + MO Center= 1.6D-34, 1.5D-17, 3.8D-15, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.431481 1 He s 6 0.431481 2 He s - 2 0.267156 1 He s 7 0.267156 2 He s - 4 -0.032471 1 He py 9 0.032471 2 He py - - Vector 2 Occ=0.000000D+00 E=-9.784580D-01 Symmetry=b2 - MO Center= -1.5D-56, 8.0D-16, 6.9D-16, r^2= 7.0D-01 + 1 0.431505 1 He s 6 0.431505 2 He s + 2 0.267131 1 He s 7 0.267131 2 He s + 4 -0.032488 1 He py 9 0.032488 2 He py + + Vector 2 Occ=0.000000D+00 E=-9.784741D-01 Symmetry=b2 + MO Center= -3.8D-32, 1.2D-16, 2.5D-15, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.496530 1 He s 6 -0.496530 2 He s - 2 0.403709 1 He s 7 -0.403709 2 He s - - Vector 3 Occ=0.000000D+00 E= 6.362678D-01 Symmetry=a1 - MO Center= 1.4D-26, -7.9D-15, 6.4D-15, r^2= 1.2D+00 + 1 0.496500 1 He s 6 -0.496500 2 He s + 2 0.403750 1 He s 7 -0.403750 2 He s + + Vector 3 Occ=0.000000D+00 E= 6.363085D-01 Symmetry=a1 + MO Center= -2.5D-36, -9.3D-17, 3.1D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.766904 1 He s 6 0.766904 2 He s - 2 -0.725183 1 He s 7 -0.725183 2 He s - 4 -0.220568 1 He py 9 0.220568 2 He py - - Vector 4 Occ=0.000000D+00 E= 6.514793D-01 Symmetry=b2 - MO Center= 2.9D-28, 7.7D-15, 1.9D-15, r^2= 1.4D+00 + 1 0.766592 1 He s 6 0.766592 2 He s + 2 -0.725057 1 He s 7 -0.725057 2 He s + 4 -0.221105 1 He py 9 0.221105 2 He py + + Vector 4 Occ=0.000000D+00 E= 6.514407D-01 Symmetry=b2 + MO Center= 1.6D-32, -1.7D-16, 9.3D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.153859 1 He s 7 -1.153859 2 He s - 1 -0.765887 1 He s 6 0.765887 2 He s - 4 0.068017 1 He py 9 0.068017 2 He py - - Vector 5 Occ=0.000000D+00 E= 8.193018D-01 Symmetry=a1 - MO Center= -6.6D-28, 2.7D-16, 1.3D-15, r^2= 6.1D-01 + 2 1.153919 1 He s 7 -1.153919 2 He s + 1 -0.765928 1 He s 6 0.765928 2 He s + 4 0.067907 1 He py 9 0.067907 2 He py + + Vector 5 Occ=0.000000D+00 E= 8.191435D-01 Symmetry=a1 + MO Center= -1.7D-29, -5.6D-17, 6.2D-15, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.578773 1 He py 9 -0.578773 2 He py - 1 0.316461 1 He s 6 0.316461 2 He s - 2 -0.146437 1 He s 7 -0.146437 2 He s - - Vector 6 Occ=0.000000D+00 E= 9.064439D-01 Symmetry=a1 - MO Center= 4.9D-23, 2.1D-17, -8.7D-15, r^2= 6.6D-01 + 4 0.578567 1 He py 9 -0.578567 2 He py + 1 0.317181 1 He s 6 0.317181 2 He s + 2 -0.147108 1 He s 7 -0.147108 2 He s + + Vector 6 Occ=0.000000D+00 E= 9.064014D-01 Symmetry=a1 + MO Center= -2.3D-48, 1.9D-17, -4.1D-14, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.677136 1 He pz 10 0.677136 2 He pz - - Vector 7 Occ=0.000000D+00 E= 9.064439D-01 Symmetry=b1 - MO Center= -4.9D-23, 1.0D-15, -2.8D-31, r^2= 6.6D-01 + + Vector 7 Occ=0.000000D+00 E= 9.064014D-01 Symmetry=b1 + MO Center= 1.7D-29, 1.9D-17, 5.6D-49, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.677136 1 He px 8 0.677136 2 He px - - Vector 8 Occ=0.000000D+00 E= 1.314274D+00 Symmetry=b2 - MO Center= -2.2D-47, 2.0D-17, -2.2D-15, r^2= 7.2D-01 + + Vector 8 Occ=0.000000D+00 E= 1.314115D+00 Symmetry=b2 + MO Center= -5.4D-26, 1.8D-17, -1.0D-14, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.741445 1 He pz 10 -0.741445 2 He pz - - Vector 9 Occ=0.000000D+00 E= 1.314274D+00 Symmetry=a2 - MO Center= -3.0D-28, -1.1D-15, -9.9D-62, r^2= 7.2D-01 + + Vector 9 Occ=0.000000D+00 E= 1.314115D+00 Symmetry=a2 + MO Center= 5.4D-26, 0.0D+00, -2.9D-37, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.741445 1 He px 8 -0.741445 2 He px - - Vector 10 Occ=0.000000D+00 E= 2.197189D+00 Symmetry=b2 - MO Center= 1.4D-33, -2.0D-16, -3.9D-16, r^2= 8.3D-01 + + Vector 10 Occ=0.000000D+00 E= 2.197398D+00 Symmetry=b2 + MO Center= 1.7D-28, -5.6D-17, -1.7D-15, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.982335 1 He py 9 0.982335 2 He py - 2 -0.692419 1 He s 7 0.692419 2 He s - 1 0.179128 1 He s 6 -0.179128 2 He s - + 4 0.982342 1 He py 9 0.982342 2 He py + 2 -0.692293 1 He s 7 0.692293 2 He s + 1 0.179037 1 He s 6 -0.179037 2 He s + alpha - beta orbital overlaps ----------------------------- @@ -669,7 +723,7 @@ task dft gradient Expectation value of S2: -------------------------- = 0.7520 (Exact = 0.7500) - + center of mass -------------- @@ -680,26 +734,26 @@ task dft gradient 9.616695067604 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 9.616695067604 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -2.000000 -1.000000 4.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 -0.000000 0.000000 - - 2 2 0 0 -0.962883 -0.606753 -0.356130 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 0.000000 -0.000000 0.000000 + + 2 2 0 0 -0.962888 -0.606786 -0.356101 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 0.436459 -3.088497 -1.280268 4.805224 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -0.962883 -0.606753 -0.356130 0.000000 - - + 2 0 2 0 0.436435 -3.088591 -1.280198 4.805224 + 2 0 1 1 -0.000000 -0.000000 0.000000 0.000000 + 2 0 0 2 -0.962888 -0.606786 -0.356101 0.000000 + + General Information ------------------- SCF calculation type: DFT @@ -715,21 +769,21 @@ task dft gradient AO basis - number of functions: 10 number of shells: 6 A Charge density fitting basis will be used. - CD basis - number of functions: 62 + CD basis - number of functions: 58 number of shells: 30 An Exch-Corr fitting basis will be used. - XC basis - number of functions: 62 + XC basis - number of functions: 58 number of shells: 30 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- HCTH Method XC Functional HCTH Exchange Functional 1.000 HCTH Correlation Functional 1.000 - + Grid Information ---------------- Grid used for XC integration: medium @@ -741,7 +795,7 @@ task dft gradient Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -756,7 +810,7 @@ task dft gradient dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -767,15 +821,15 @@ task dft gradient int_init: cando_txs set to always be F intd_init: cando_txs set to always be F - - + + NWChem DFT Gradient Module -------------------------- - - + + he2+ hcth functional - - + + charge = 1.00 wavefunction = open shell @@ -787,37 +841,37 @@ task dft gradient atom coordinates gradient x y z x y z - 1 he 0.000000 1.096041 0.000000 0.000000 -0.006813 0.000000 - 2 he 0.000000 -1.096041 0.000000 0.000000 0.006813 0.000000 - + 1 he 0.000000 1.096041 0.000000 0.000000 -0.006757 0.000000 + 2 he 0.000000 -1.096041 0.000000 0.000000 0.006757 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.00 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.01 | 0.00 | + | WALL | 0.00 | 0.00 | ---------------------------------------- - Task times cpu: 1.2s wall: 3.2s - - + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - + + he2+ hcth147 functional ----------------------- - + NWChem DFT Module ----------------- - - + + he2+ hcth147 functional + + - - - Summary of "ao basis" -> "ao basis" (cartesian) + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- @@ -826,14 +880,14 @@ task dft gradient Symmetry analysis of basis -------------------------- - + a1 4 a2 1 b1 1 b2 4 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -849,21 +903,21 @@ task dft gradient AO basis - number of functions: 10 number of shells: 6 A Charge density fitting basis will be used. - CD basis - number of functions: 62 + CD basis - number of functions: 58 number of shells: 30 An Exch-Corr fitting basis will be used. - XC basis - number of functions: 62 + XC basis - number of functions: 58 number of shells: 30 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- HCTH147 Method XC Functional HCTH147 Exchange Functional 1.000 HCTH147 Correlation Functional 1.000 - + Grid Information ---------------- Grid used for XC integration: medium @@ -875,7 +929,7 @@ task dft gradient Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -890,7 +944,7 @@ task dft gradient dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -904,252 +958,281 @@ task dft gradient he2+ hcth functional - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 b2 5 a1 6 b1 7 a1 8 a2 9 b2 10 b2 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 b2 5 a1 6 a1 7 b1 8 b2 9 a2 10 b2 - - Time after variat. SCF: 4.2 - + + Time after variat. SCF: 0.5 + 3 Center 2 Electron Integral Information ---------------------------------------- - Maximum number of 3-center 2e- integrals is: 6200. - This is reduced with Schwarz screening to: 4650. - Incore requires a per proc buffer size of: 1551. + Maximum number of 3-center 2e- integrals is: 5800. + This is reduced with Schwarz screening to: 4350. + Incore requires a per proc buffer size of: 2901. Minimum dble words available (all nodes) is: 52426532 - This is reduced (for later use) to: 52251324 - proc 0 Suggested buffer size is: 1551 - Max Suggested buffer size is: 1551 + This is reduced (for later use) to: 52251090 + proc 0 Suggested buffer size is: 2901 + Max Suggested buffer size is: 2901 no. integral batches is: 1000 - 0.002 MW buffer allocated for incore 3-center + 0.003 MW buffer allocated for incore 3-center 2e- integral storage on stack. - Time prior to 1st pass: 4.2 + Time prior to 1st pass: 0.5 Grid_pts file = ./he2+.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 337750284 + Max. records in memory = 5 Max. recs in file = 309761 - Grid integrated density: 3.000040260602 + Grid integrated density: 2.999797514637 Requested integration accuracy: 0.10E-05 + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 58 - Stack Space remaining (MW): 26.21 26211588 + Heap Space remaining (MW): 0.00 6 + Stack Space remaining (MW): 26.21 26210236 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0363249686 -6.86D+00 4.70D-04 4.07D-05 4.3 - 4.92D-04 6.65D-05 - Grid integrated density: 3.000042353132 + d= 0,ls=0.0,diis 1 -5.0363876316 -6.86D+00 4.79D-04 3.97D-05 0.5 + 4.84D-04 6.41D-05 + Grid integrated density: 2.999801788560 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -5.0363485580 -2.36D-05 1.09D-04 2.23D-06 4.5 - 5.27D-05 9.75D-07 - Grid integrated density: 3.000042452946 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -5.0364103039 -2.27D-05 1.08D-04 2.21D-06 0.5 + 5.25D-05 9.73D-07 + Grid integrated density: 2.999802261653 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -5.0363490093 -4.51D-07 2.47D-06 2.01D-09 4.6 - 3.88D-06 7.08D-09 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -5.0364110311 -7.27D-07 2.28D-06 1.81D-09 0.6 + 3.65D-06 6.53D-09 - Total DFT energy = -5.036349009345 - One electron energy = -8.748662436199 - Coulomb energy = 3.568783565803 - Exchange-Corr. energy = -1.681219273432 + Total DFT energy = -5.036411031144 + One electron energy = -8.748675207988 + Coulomb energy = 3.568757875232 + Exchange-Corr. energy = -1.681242832869 Nuclear repulsion energy = 1.824749134482 - Numeric. integr. density = 3.000042452946 - - Total iterative time = 0.4s + Numeric. integr. density = 2.999802261653 + Total iterative time = 0.1s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 1.0 1.0 a2 0.0 0.0 b1 0.0 0.0 b2 1.0 0.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.370885D+00 Symmetry=a1 - MO Center= 1.3D-31, -5.9D-16, 1.2D-11, r^2= 5.5D-01 + + Vector 1 Occ=1.000000D+00 E=-1.370939D+00 Symmetry=a1 + MO Center= 0.0D+00, 1.9D-17, -6.4D-16, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.464734 1 He s 6 0.464734 2 He s - 2 0.239372 1 He s 7 0.239372 2 He s - - Vector 2 Occ=1.000000D+00 E=-1.115127D+00 Symmetry=b2 - MO Center= 1.5D-29, 6.8D-16, 1.7D-11, r^2= 6.6D-01 + 1 0.464804 1 He s 6 0.464804 2 He s + 2 0.239289 1 He s 7 0.239289 2 He s + + Vector 2 Occ=1.000000D+00 E=-1.115128D+00 Symmetry=b2 + MO Center= -2.1D-54, 2.7D-17, -4.8D-16, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.528004 1 He s 6 -0.528004 2 He s - 2 0.351669 1 He s 7 -0.351669 2 He s - - Vector 3 Occ=0.000000D+00 E= 5.692675D-01 Symmetry=a1 - MO Center= 1.5D-25, 1.1D-14, 5.9D-11, r^2= 1.2D+00 + 1 0.527845 1 He s 6 -0.527845 2 He s + 2 0.351885 1 He s 7 -0.351885 2 He s + + Vector 3 Occ=0.000000D+00 E= 5.697534D-01 Symmetry=a1 + MO Center= 1.9D-27, 7.7D-15, -4.8D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.772771 1 He s 6 0.772771 2 He s - 2 -0.742697 1 He s 7 -0.742697 2 He s - 4 -0.176337 1 He py 9 0.176337 2 He py - - Vector 4 Occ=0.000000D+00 E= 5.894635D-01 Symmetry=b2 - MO Center= 1.7D-24, -1.1D-14, 3.6D-11, r^2= 1.5D+00 + 1 0.771920 1 He s 6 0.771920 2 He s + 2 -0.742408 1 He s 7 -0.742408 2 He s + 4 -0.178227 1 He py 9 0.178227 2 He py + + Vector 4 Occ=0.000000D+00 E= 5.889757D-01 Symmetry=b2 + MO Center= -5.4D-29, -7.5D-15, -1.5D-15, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.166427 1 He s 7 -1.166427 2 He s - 1 -0.744995 1 He s 6 0.744995 2 He s - 4 0.071808 1 He py 9 0.071808 2 He py - - Vector 5 Occ=0.000000D+00 E= 7.645557D-01 Symmetry=a1 - MO Center= -1.8D-25, 6.7D-18, -5.2D-11, r^2= 6.1D-01 + 2 1.166594 1 He s 7 -1.166594 2 He s + 1 -0.745179 1 He s 6 0.745179 2 He s + 4 0.071457 1 He py 9 0.071457 2 He py + + Vector 5 Occ=0.000000D+00 E= 7.637050D-01 Symmetry=a1 + MO Center= 5.5D-29, -1.6D-16, -4.1D-16, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.594174 1 He py 9 -0.594174 2 He py - 1 0.247611 1 He s 6 0.247611 2 He s - 2 -0.099039 1 He s 7 -0.099039 2 He s - - Vector 6 Occ=0.000000D+00 E= 8.420897D-01 Symmetry=a1 - MO Center= -8.1D-20, -9.0D-17, -1.9D-11, r^2= 6.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.677136 1 He pz 10 0.677136 2 He pz - - Vector 7 Occ=0.000000D+00 E= 8.420897D-01 Symmetry=b1 - MO Center= 8.1D-20, -4.4D-16, -3.4D-28, r^2= 6.6D-01 + 4 0.593606 1 He py 9 -0.593606 2 He py + 1 0.250122 1 He s 6 0.250122 2 He s + 2 -0.101381 1 He s 7 -0.101381 2 He s + + Vector 6 Occ=0.000000D+00 E= 8.417983D-01 Symmetry=b1 + MO Center= -1.9D-27, -1.1D-15, -2.4D-36, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.677136 1 He px 8 0.677136 2 He px - - Vector 8 Occ=0.000000D+00 E= 1.235874D+00 Symmetry=b2 - MO Center= -5.9D-45, 4.7D-19, -6.1D-11, r^2= 7.2D-01 + + Vector 7 Occ=0.000000D+00 E= 8.417983D-01 Symmetry=a1 + MO Center= 7.8D-31, 1.9D-17, 5.9D-15, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.741445 1 He pz 10 -0.741445 2 He pz - - Vector 9 Occ=0.000000D+00 E= 1.235874D+00 Symmetry=a2 - MO Center= -1.7D-24, 3.7D-16, 9.5D-58, r^2= 7.2D-01 + 5 0.677136 1 He pz 10 0.677136 2 He pz + + Vector 8 Occ=0.000000D+00 E= 1.235423D+00 Symmetry=a2 + MO Center= 5.4D-29, 9.8D-16, -1.5D-63, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.741445 1 He px 8 -0.741445 2 He px - - Vector 10 Occ=0.000000D+00 E= 2.111939D+00 Symmetry=b2 - MO Center= -1.1D-33, -2.0D-17, 7.8D-12, r^2= 8.3D-01 + + Vector 9 Occ=0.000000D+00 E= 1.235423D+00 Symmetry=b2 + MO Center= -3.2D-50, 0.0D+00, 1.7D-15, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.982001 1 He py 9 0.982001 2 He py - 2 -0.699709 1 He s 7 0.699709 2 He s - 1 0.177223 1 He s 6 -0.177223 2 He s - - + 5 0.741445 1 He pz 10 -0.741445 2 He pz + + Vector 10 Occ=0.000000D+00 E= 2.113531D+00 Symmetry=b2 + MO Center= 0.0D+00, 0.0D+00, 1.9D-16, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.982025 1 He py 9 0.982025 2 He py + 2 -0.699320 1 He s 7 0.699320 2 He s + 1 0.176919 1 He s 6 -0.176919 2 He s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.265144D+00 Symmetry=a1 - MO Center= 1.4D-32, -5.7D-16, -3.1D-12, r^2= 5.6D-01 + + Vector 1 Occ=1.000000D+00 E=-1.265192D+00 Symmetry=a1 + MO Center= 1.1D-32, -2.9D-16, 4.3D-15, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.429358 1 He s 6 0.429358 2 He s - 2 0.269162 1 He s 7 0.269162 2 He s - 4 -0.031855 1 He py 9 0.031855 2 He py - - Vector 2 Occ=0.000000D+00 E=-9.834023D-01 Symmetry=b2 - MO Center= 3.7D-56, 5.7D-16, -2.8D-12, r^2= 7.0D-01 + 1 0.429420 1 He s 6 0.429420 2 He s + 2 0.269100 1 He s 7 0.269100 2 He s + 4 -0.031893 1 He py 9 0.031893 2 He py + + Vector 2 Occ=0.000000D+00 E=-9.834912D-01 Symmetry=b2 + MO Center= 6.3D-29, 3.5D-16, 2.9D-15, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.493850 1 He s 6 -0.493850 2 He s - 2 0.407846 1 He s 7 -0.407846 2 He s - - Vector 3 Occ=0.000000D+00 E= 6.226661D-01 Symmetry=a1 - MO Center= 2.1D-28, -1.0D-15, 1.6D-11, r^2= 1.2D+00 + 1 0.493695 1 He s 6 -0.493695 2 He s + 2 0.408053 1 He s 7 -0.408053 2 He s + + Vector 3 Occ=0.000000D+00 E= 6.228736D-01 Symmetry=a1 + MO Center= 1.1D-28, 3.6D-15, 3.4D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.767614 1 He s 6 0.767614 2 He s - 2 -0.724218 1 He s 7 -0.724218 2 He s - 4 -0.221535 1 He py 9 0.221535 2 He py - - Vector 4 Occ=0.000000D+00 E= 6.368614D-01 Symmetry=b2 - MO Center= 1.7D-31, 1.3D-15, 7.6D-12, r^2= 1.4D+00 + 1 0.766596 1 He s 6 0.766596 2 He s + 2 -0.723786 1 He s 7 -0.723786 2 He s + 4 -0.223306 1 He py 9 0.223306 2 He py + + Vector 4 Occ=0.000000D+00 E= 6.364234D-01 Symmetry=b2 + MO Center= 9.4D-45, -3.7D-15, 1.0D-14, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.153012 1 He s 7 -1.153012 2 He s - 1 -0.767732 1 He s 6 0.767732 2 He s - 4 0.067212 1 He py 9 0.067212 2 He py - - Vector 5 Occ=0.000000D+00 E= 8.145510D-01 Symmetry=a1 - MO Center= -2.4D-33, 2.2D-16, 4.2D-12, r^2= 6.1D-01 + 2 1.153007 1 He s 7 -1.153007 2 He s + 1 -0.767859 1 He s 6 0.767859 2 He s + 4 0.067092 1 He py 9 0.067092 2 He py + + Vector 5 Occ=0.000000D+00 E= 8.140747D-01 Symmetry=a1 + MO Center= -2.0D-29, 7.1D-17, 7.2D-15, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.578438 1 He py 9 -0.578438 2 He py - 1 0.317623 1 He s 6 0.317623 2 He s - 2 -0.147538 1 He s 7 -0.147538 2 He s - - Vector 6 Occ=0.000000D+00 E= 9.009755D-01 Symmetry=a1 - MO Center= -3.7D-25, -1.7D-16, -1.7D-11, r^2= 6.6D-01 + 4 0.577755 1 He py 9 -0.577755 2 He py + 1 0.319989 1 He s 6 0.319989 2 He s + 2 -0.149752 1 He s 7 -0.149752 2 He s + + Vector 6 Occ=0.000000D+00 E= 9.007008D-01 Symmetry=a1 + MO Center= -2.0D-29, -1.7D-16, -4.6D-14, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.677136 1 He pz 10 0.677136 2 He pz - - Vector 7 Occ=0.000000D+00 E= 9.009755D-01 Symmetry=b1 - MO Center= 3.7D-25, 5.3D-16, -7.8D-35, r^2= 6.6D-01 + + Vector 7 Occ=0.000000D+00 E= 9.007008D-01 Symmetry=b1 + MO Center= -7.3D-29, 1.8D-16, 5.7D-38, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.677136 1 He px 8 0.677136 2 He px - - Vector 8 Occ=0.000000D+00 E= 1.308770D+00 Symmetry=b2 - MO Center= -1.8D-21, 2.4D-16, -3.3D-12, r^2= 7.2D-01 + + Vector 8 Occ=0.000000D+00 E= 1.308363D+00 Symmetry=b2 + MO Center= 6.7D-46, 2.0D-16, -1.1D-14, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.741445 1 He pz 10 -0.741445 2 He pz - - Vector 9 Occ=0.000000D+00 E= 1.308770D+00 Symmetry=a2 - MO Center= 1.8D-21, -5.6D-16, -9.3D-31, r^2= 7.2D-01 + + Vector 9 Occ=0.000000D+00 E= 1.308363D+00 Symmetry=a2 + MO Center= -6.3D-29, -2.2D-16, 3.2D-61, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.741445 1 He px 8 -0.741445 2 He px - - Vector 10 Occ=0.000000D+00 E= 2.188646D+00 Symmetry=b2 - MO Center= 3.1D-29, -2.7D-17, -1.5D-12, r^2= 8.3D-01 + + Vector 10 Occ=0.000000D+00 E= 2.189637D+00 Symmetry=b2 + MO Center= 3.0D-36, -2.2D-16, -1.9D-15, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.982390 1 He py 9 0.982390 2 He py - 2 -0.691404 1 He s 7 0.691404 2 He s - 1 0.178642 1 He s 6 -0.178642 2 He s - + 4 0.982398 1 He py 9 0.982398 2 He py + 2 -0.691289 1 He s 7 0.691289 2 He s + 1 0.178521 1 He s 6 -0.178521 2 He s + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 7 6 9 8 10 overlap 0.999 0.999 0.997 0.999 0.997 1.000 1.000 1.000 1.000 1.000 @@ -1157,7 +1240,7 @@ he2+ hcth functional Expectation value of S2: -------------------------- = 0.7520 (Exact = 0.7500) - + center of mass -------------- @@ -1168,26 +1251,26 @@ he2+ hcth functional 9.616695067604 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 9.616695067604 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -2.000000 -1.000000 4.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 -0.000000 -0.000000 0.000000 0.000000 - - 2 2 0 0 -0.967056 -0.608624 -0.358433 0.000000 + 1 0 1 0 0.000000 0.000000 -0.000000 0.000000 + 1 0 0 1 -0.000000 0.000000 -0.000000 0.000000 + + 2 2 0 0 -0.967034 -0.608672 -0.358362 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 0.433092 -3.088833 -1.283299 4.805224 - 2 0 1 1 -0.000000 0.000000 -0.000000 0.000000 - 2 0 0 2 -0.967056 -0.608624 -0.358433 0.000000 - - + 2 0 2 0 0.433000 -3.089082 -1.283142 4.805224 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -0.967034 -0.608672 -0.358362 0.000000 + + General Information ------------------- SCF calculation type: DFT @@ -1203,21 +1286,21 @@ he2+ hcth functional AO basis - number of functions: 10 number of shells: 6 A Charge density fitting basis will be used. - CD basis - number of functions: 62 + CD basis - number of functions: 58 number of shells: 30 An Exch-Corr fitting basis will be used. - XC basis - number of functions: 62 + XC basis - number of functions: 58 number of shells: 30 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- HCTH147 Method XC Functional HCTH147 Exchange Functional 1.000 HCTH147 Correlation Functional 1.000 - + Grid Information ---------------- Grid used for XC integration: medium @@ -1229,7 +1312,7 @@ he2+ hcth functional Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1244,7 +1327,7 @@ he2+ hcth functional dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1255,15 +1338,15 @@ he2+ hcth functional int_init: cando_txs set to always be F intd_init: cando_txs set to always be F - - + + NWChem DFT Gradient Module -------------------------- - - + + he2+ hcth147 functional - - + + charge = 1.00 wavefunction = open shell @@ -1275,9 +1358,9 @@ he2+ hcth functional atom coordinates gradient x y z x y z - 1 he 0.000000 1.096041 0.000000 0.000000 -0.006361 -0.000000 - 2 he 0.000000 -1.096041 0.000000 0.000000 0.006361 -0.000000 - + 1 he 0.000000 1.096041 0.000000 0.000000 -0.006338 0.000000 + 2 he 0.000000 -1.096041 0.000000 0.000000 0.006338 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- @@ -1286,26 +1369,26 @@ he2+ hcth functional | WALL | 0.00 | 0.00 | ---------------------------------------- - Task times cpu: 0.4s wall: 0.8s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - + + he2+ hcth147@tz2p functional ---------------------------- - + NWChem DFT Module ----------------- - - + + he2+ hcth147@tz2p functional + + - - - Summary of "ao basis" -> "ao basis" (cartesian) + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- @@ -1314,14 +1397,14 @@ he2+ hcth functional Symmetry analysis of basis -------------------------- - + a1 4 a2 1 b1 1 b2 4 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1337,21 +1420,21 @@ he2+ hcth functional AO basis - number of functions: 10 number of shells: 6 A Charge density fitting basis will be used. - CD basis - number of functions: 62 + CD basis - number of functions: 58 number of shells: 30 An Exch-Corr fitting basis will be used. - XC basis - number of functions: 62 + XC basis - number of functions: 58 number of shells: 30 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- HCTH147@TZ2P Method XC Functional HCTH147@TZ2P Exchange Functional 1.000 HCTH147@TZ2P Correlation Functional 1.000 - + Grid Information ---------------- Grid used for XC integration: medium @@ -1363,7 +1446,7 @@ he2+ hcth functional Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1378,7 +1461,7 @@ he2+ hcth functional dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1392,248 +1475,267 @@ he2+ hcth functional he2+ hcth147 functional - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 b2 5 a1 - 6 a1 7 b1 8 b2 9 a2 10 b2 - - + 6 b1 7 a1 8 a2 9 b2 10 b2 + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 b2 5 a1 6 a1 7 b1 8 b2 9 a2 10 b2 - - Time after variat. SCF: 5.4 - + + Time after variat. SCF: 0.6 + 3 Center 2 Electron Integral Information ---------------------------------------- - Maximum number of 3-center 2e- integrals is: 6200. - This is reduced with Schwarz screening to: 4650. - Incore requires a per proc buffer size of: 1551. + Maximum number of 3-center 2e- integrals is: 5800. + This is reduced with Schwarz screening to: 4350. + Incore requires a per proc buffer size of: 2901. Minimum dble words available (all nodes) is: 52426532 - This is reduced (for later use) to: 52251324 - proc 0 Suggested buffer size is: 1551 - Max Suggested buffer size is: 1551 + This is reduced (for later use) to: 52251090 + proc 0 Suggested buffer size is: 2901 + Max Suggested buffer size is: 2901 no. integral batches is: 1000 - 0.002 MW buffer allocated for incore 3-center + 0.003 MW buffer allocated for incore 3-center 2e- integral storage on stack. - Time prior to 1st pass: 5.4 + Time prior to 1st pass: 0.6 Grid_pts file = ./he2+.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 337750284 + Max. records in memory = 5 Max. recs in file = 309761 - Grid integrated density: 3.000042579440 + Grid integrated density: 2.999802320004 Requested integration accuracy: 0.10E-05 + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Memory utilization after 1st SCF pass: Heap Space remaining (MW): 0.00 6 - Stack Space remaining (MW): 26.21 26211588 + Stack Space remaining (MW): 26.21 26210236 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0388923897 -6.86D+00 3.00D-05 1.21D-07 5.6 - 1.74D-05 8.30D-08 - Grid integrated density: 3.000042568924 + d= 0,ls=0.0,diis 1 -5.0389541816 -6.86D+00 3.00D-05 1.22D-07 0.7 + 1.74D-05 8.28D-08 + Grid integrated density: 2.999802479285 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -5.0388923211 6.86D-08 4.79D-06 4.29D-09 5.7 - 2.67D-06 2.67D-09 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -5.0389542260 -4.44D-08 4.80D-06 4.32D-09 0.7 + 2.66D-06 2.65D-09 - Total DFT energy = -5.038892321126 - One electron energy = -8.748773518035 - Coulomb energy = 3.569050472259 - Exchange-Corr. energy = -1.683918409832 + Total DFT energy = -5.038954225982 + One electron energy = -8.748787714297 + Coulomb energy = 3.569027879341 + Exchange-Corr. energy = -1.683943525507 Nuclear repulsion energy = 1.824749134482 - Numeric. integr. density = 3.000042568924 - - Total iterative time = 0.3s + Numeric. integr. density = 2.999802479285 + Total iterative time = 0.1s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 1.0 1.0 a2 0.0 0.0 b1 0.0 0.0 b2 1.0 0.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.371718D+00 Symmetry=a1 - MO Center= 6.2D-33, 4.1D-16, 1.8D-13, r^2= 5.5D-01 + + Vector 1 Occ=1.000000D+00 E=-1.371772D+00 Symmetry=a1 + MO Center= 3.0D-38, -4.4D-18, -6.4D-16, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.464796 1 He s 6 0.464796 2 He s - 2 0.239316 1 He s 7 0.239316 2 He s - - Vector 2 Occ=1.000000D+00 E=-1.115990D+00 Symmetry=b2 - MO Center= -1.2D-27, -2.9D-16, 1.7D-13, r^2= 6.6D-01 + 1 0.464866 1 He s 6 0.464866 2 He s + 2 0.239234 1 He s 7 0.239234 2 He s + + Vector 2 Occ=1.000000D+00 E=-1.115991D+00 Symmetry=b2 + MO Center= -1.6D-37, 2.9D-17, -4.8D-16, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.528067 1 He s 6 -0.528067 2 He s - 2 0.351567 1 He s 7 -0.351567 2 He s - - Vector 3 Occ=0.000000D+00 E= 5.685045D-01 Symmetry=a1 - MO Center= 5.8D-28, 3.9D-15, -7.6D-14, r^2= 1.2D+00 + 1 0.527909 1 He s 6 -0.527909 2 He s + 2 0.351783 1 He s 7 -0.351783 2 He s + + Vector 3 Occ=0.000000D+00 E= 5.689901D-01 Symmetry=a1 + MO Center= 1.2D-38, 4.0D-17, -4.8D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.772767 1 He s 6 0.772767 2 He s - 2 -0.742726 1 He s 7 -0.742726 2 He s - 4 -0.176265 1 He py 9 0.176265 2 He py - - Vector 4 Occ=0.000000D+00 E= 5.887130D-01 Symmetry=b2 - MO Center= -7.0D-24, -4.2D-15, 1.6D-14, r^2= 1.5D+00 + 1 0.771918 1 He s 6 0.771918 2 He s + 2 -0.742437 1 He s 7 -0.742437 2 He s + 4 -0.178151 1 He py 9 0.178151 2 He py + + Vector 4 Occ=0.000000D+00 E= 5.882256D-01 Symmetry=b2 + MO Center= -7.0D-31, -3.5D-16, -1.5D-15, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.166441 1 He s 7 -1.166441 2 He s - 1 -0.744947 1 He s 6 0.744947 2 He s - 4 0.071831 1 He py 9 0.071831 2 He py - - Vector 5 Occ=0.000000D+00 E= 7.638204D-01 Symmetry=a1 - MO Center= -1.8D-26, 7.7D-17, -1.1D-13, r^2= 6.1D-01 + 2 1.166608 1 He s 7 -1.166608 2 He s + 1 -0.745131 1 He s 6 0.745131 2 He s + 4 0.071480 1 He py 9 0.071480 2 He py + + Vector 5 Occ=0.000000D+00 E= 7.629713D-01 Symmetry=a1 + MO Center= -6.6D-30, -1.0D-16, -4.1D-16, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.594195 1 He py 9 -0.594195 2 He py - 1 0.247508 1 He s 6 0.247508 2 He s - 2 -0.098958 1 He s 7 -0.098958 2 He s - - Vector 6 Occ=0.000000D+00 E= 8.413423D-01 Symmetry=a1 - MO Center= -1.9D-23, 1.0D-16, 1.0D-14, r^2= 6.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.677136 1 He pz 10 0.677136 2 He pz - - Vector 7 Occ=0.000000D+00 E= 8.413423D-01 Symmetry=b1 - MO Center= 1.9D-23, 2.0D-15, 3.5D-32, r^2= 6.6D-01 + 4 0.593629 1 He py 9 -0.593629 2 He py + 1 0.250013 1 He s 6 0.250013 2 He s + 2 -0.101295 1 He s 7 -0.101295 2 He s + + Vector 6 Occ=0.000000D+00 E= 8.410512D-01 Symmetry=b1 + MO Center= 6.7D-30, -1.1D-17, -2.6D-46, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.677136 1 He px 8 0.677136 2 He px - - Vector 8 Occ=0.000000D+00 E= 1.235114D+00 Symmetry=b2 - MO Center= -1.0D-45, -3.1D-16, -1.9D-13, r^2= 7.2D-01 + + Vector 7 Occ=0.000000D+00 E= 8.410512D-01 Symmetry=a1 + MO Center= -2.0D-60, 1.9D-17, 5.9D-15, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.741445 1 He pz 10 -0.741445 2 He pz - - Vector 9 Occ=0.000000D+00 E= 1.235114D+00 Symmetry=a2 - MO Center= 7.0D-24, -1.8D-15, -1.2D-57, r^2= 7.2D-01 + 5 0.677136 1 He pz 10 0.677136 2 He pz + + Vector 8 Occ=0.000000D+00 E= 1.234665D+00 Symmetry=a2 + MO Center= 5.9D-31, 1.8D-17, -4.8D-75, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.741445 1 He px 8 -0.741445 2 He px - - Vector 10 Occ=0.000000D+00 E= 2.111194D+00 Symmetry=b2 - MO Center= -2.2D-33, 3.6D-18, -3.8D-15, r^2= 8.3D-01 + + Vector 9 Occ=0.000000D+00 E= 1.234665D+00 Symmetry=b2 + MO Center= -1.9D-75, 0.0D+00, 1.8D-15, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.981999 1 He py 9 0.981999 2 He py - 2 -0.699736 1 He s 7 0.699736 2 He s - 1 0.177234 1 He s 6 -0.177234 2 He s - - + 5 0.741445 1 He pz 10 -0.741445 2 He pz + + Vector 10 Occ=0.000000D+00 E= 2.112784D+00 Symmetry=b2 + MO Center= -2.5D-35, -5.6D-17, 2.0D-16, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.982024 1 He py 9 0.982024 2 He py + 2 -0.699349 1 He s 7 0.699349 2 He s + 1 0.176932 1 He s 6 -0.176932 2 He s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.265936D+00 Symmetry=a1 - MO Center= -4.3D-33, -1.0D-15, -4.4D-13, r^2= 5.6D-01 + + Vector 1 Occ=1.000000D+00 E=-1.265984D+00 Symmetry=a1 + MO Center= 1.1D-34, -4.2D-17, 4.3D-15, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.429433 1 He s 6 0.429433 2 He s - 2 0.269098 1 He s 7 0.269098 2 He s - 4 -0.031848 1 He py 9 0.031848 2 He py - - Vector 2 Occ=0.000000D+00 E=-9.842372D-01 Symmetry=b2 - MO Center= -7.9D-30, 1.2D-15, -3.8D-13, r^2= 7.0D-01 + 1 0.429494 1 He s 6 0.429494 2 He s + 2 0.269035 1 He s 7 0.269035 2 He s + 4 -0.031885 1 He py 9 0.031885 2 He py + + Vector 2 Occ=0.000000D+00 E=-9.843263D-01 Symmetry=b2 + MO Center= 3.5D-35, -2.3D-16, 2.8D-15, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.493925 1 He s 6 -0.493925 2 He s - 2 0.407729 1 He s 7 -0.407729 2 He s - - Vector 3 Occ=0.000000D+00 E= 6.219362D-01 Symmetry=a1 - MO Center= 2.0D-27, -1.1D-14, 4.7D-13, r^2= 1.2D+00 + 1 0.493771 1 He s 6 -0.493771 2 He s + 2 0.407936 1 He s 7 -0.407936 2 He s + + Vector 3 Occ=0.000000D+00 E= 6.221436D-01 Symmetry=a1 + MO Center= -1.2D-30, -1.5D-16, 3.4D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.767613 1 He s 6 0.767613 2 He s - 2 -0.724254 1 He s 7 -0.724254 2 He s - 4 -0.221472 1 He py 9 0.221472 2 He py - - Vector 4 Occ=0.000000D+00 E= 6.361358D-01 Symmetry=b2 - MO Center= -1.1D-45, 1.1D-14, 2.2D-13, r^2= 1.4D+00 + 1 0.766599 1 He s 6 0.766599 2 He s + 2 -0.723825 1 He s 7 -0.723825 2 He s + 4 -0.223237 1 He py 9 0.223237 2 He py + + Vector 4 Occ=0.000000D+00 E= 6.356986D-01 Symmetry=b2 + MO Center= 9.1D-35, 1.7D-17, 1.0D-14, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.153033 1 He s 7 -1.153033 2 He s - 1 -0.767679 1 He s 6 0.767679 2 He s - 4 0.067239 1 He py 9 0.067239 2 He py - - Vector 5 Occ=0.000000D+00 E= 8.138727D-01 Symmetry=a1 - MO Center= -1.3D-33, -1.0D-16, -1.4D-13, r^2= 6.1D-01 + 2 1.153027 1 He s 7 -1.153027 2 He s + 1 -0.767806 1 He s 6 0.767806 2 He s + 4 0.067121 1 He py 9 0.067121 2 He py + + Vector 5 Occ=0.000000D+00 E= 8.133983D-01 Symmetry=a1 + MO Center= -1.9D-28, 1.2D-16, 7.2D-15, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.578463 1 He py 9 -0.578463 2 He py - 1 0.317524 1 He s 6 0.317524 2 He s - 2 -0.147474 1 He s 7 -0.147474 2 He s - - Vector 6 Occ=0.000000D+00 E= 9.002675D-01 Symmetry=a1 - MO Center= -1.9D-46, -8.7D-18, 1.2D-13, r^2= 6.6D-01 + 4 0.577782 1 He py 9 -0.577782 2 He py + 1 0.319883 1 He s 6 0.319883 2 He s + 2 -0.149681 1 He s 7 -0.149681 2 He s + + Vector 6 Occ=0.000000D+00 E= 8.999930D-01 Symmetry=a1 + MO Center= 1.4D-48, 1.9D-17, -4.6D-14, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.677136 1 He pz 10 0.677136 2 He pz - - Vector 7 Occ=0.000000D+00 E= 9.002675D-01 Symmetry=b1 - MO Center= -2.0D-27, -7.1D-16, 6.1D-35, r^2= 6.6D-01 + + Vector 7 Occ=0.000000D+00 E= 8.999930D-01 Symmetry=b1 + MO Center= 1.9D-28, 1.9D-17, 3.9D-49, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.677136 1 He px 8 0.677136 2 He px - - Vector 8 Occ=0.000000D+00 E= 1.308038D+00 Symmetry=b2 - MO Center= -3.0D-24, -1.1D-16, 7.8D-14, r^2= 7.2D-01 + + Vector 8 Occ=0.000000D+00 E= 1.307632D+00 Symmetry=b2 + MO Center= 9.6D-30, 1.8D-17, -1.1D-14, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.741445 1 He pz 10 -0.741445 2 He pz - - Vector 9 Occ=0.000000D+00 E= 1.308038D+00 Symmetry=a2 - MO Center= 3.0D-24, 8.1D-16, 1.2D-34, r^2= 7.2D-01 + + Vector 9 Occ=0.000000D+00 E= 1.307632D+00 Symmetry=a2 + MO Center= -9.6D-30, -1.1D-16, -8.1D-45, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.741445 1 He px 8 -0.741445 2 He px - - Vector 10 Occ=0.000000D+00 E= 2.187917D+00 Symmetry=b2 - MO Center= -8.9D-33, 5.9D-17, 7.8D-14, r^2= 8.3D-01 + + Vector 10 Occ=0.000000D+00 E= 2.188904D+00 Symmetry=b2 + MO Center= -3.5D-37, 0.0D+00, -1.9D-15, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.982388 1 He py 9 0.982388 2 He py - 2 -0.691438 1 He s 7 0.691438 2 He s - 1 0.178660 1 He s 6 -0.178660 2 He s - + 4 0.982396 1 He py 9 0.982396 2 He py + 2 -0.691325 1 He s 7 0.691325 2 He s + 1 0.178540 1 He s 6 -0.178540 2 He s + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 7 6 9 8 10 overlap 0.999 0.999 0.997 0.999 0.997 1.000 1.000 1.000 1.000 1.000 @@ -1641,7 +1743,7 @@ he2+ hcth147 functional Expectation value of S2: -------------------------- = 0.7520 (Exact = 0.7500) - + center of mass -------------- @@ -1652,26 +1754,26 @@ he2+ hcth147 functional 9.616695067604 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 9.616695067604 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -2.000000 -1.000000 4.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 -0.000000 0.000000 0.000000 - - 2 2 0 0 -0.966861 -0.608504 -0.358357 0.000000 + 1 0 1 0 -0.000000 -0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 0.000000 -0.000000 0.000000 + + 2 2 0 0 -0.966839 -0.608553 -0.358286 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 0.433266 -3.088666 -1.283292 4.805224 - 2 0 1 1 -0.000000 0.000000 -0.000000 0.000000 - 2 0 0 2 -0.966861 -0.608504 -0.358357 0.000000 - - + 2 0 2 0 0.433173 -3.088915 -1.283136 4.805224 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -0.966839 -0.608553 -0.358286 0.000000 + + General Information ------------------- SCF calculation type: DFT @@ -1687,21 +1789,21 @@ he2+ hcth147 functional AO basis - number of functions: 10 number of shells: 6 A Charge density fitting basis will be used. - CD basis - number of functions: 62 + CD basis - number of functions: 58 number of shells: 30 An Exch-Corr fitting basis will be used. - XC basis - number of functions: 62 + XC basis - number of functions: 58 number of shells: 30 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- HCTH147@TZ2P Method XC Functional HCTH147@TZ2P Exchange Functional 1.000 HCTH147@TZ2P Correlation Functional 1.000 - + Grid Information ---------------- Grid used for XC integration: medium @@ -1713,7 +1815,7 @@ he2+ hcth147 functional Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1728,7 +1830,7 @@ he2+ hcth147 functional dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1739,15 +1841,15 @@ he2+ hcth147 functional int_init: cando_txs set to always be F intd_init: cando_txs set to always be F - - + + NWChem DFT Gradient Module -------------------------- - - + + he2+ hcth147@tz2p functional - - + + charge = 1.00 wavefunction = open shell @@ -1759,9 +1861,9 @@ he2+ hcth147 functional atom coordinates gradient x y z x y z - 1 he 0.000000 1.096041 0.000000 0.000000 -0.006339 -0.000000 - 2 he 0.000000 -1.096041 0.000000 0.000000 0.006339 -0.000000 - + 1 he 0.000000 1.096041 0.000000 0.000000 -0.006317 0.000000 + 2 he 0.000000 -1.096041 0.000000 0.000000 0.006317 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- @@ -1770,26 +1872,26 @@ he2+ hcth147 functional | WALL | 0.00 | 0.00 | ---------------------------------------- - Task times cpu: 0.4s wall: 1.4s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - + + he2+ Becke 1997 functional -------------------------- - + NWChem DFT Module ----------------- - - + + he2+ Becke 1997 functional + + - - - Summary of "ao basis" -> "ao basis" (cartesian) + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- @@ -1798,14 +1900,14 @@ he2+ hcth147 functional Symmetry analysis of basis -------------------------- - + a1 4 a2 1 b1 1 b2 4 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1821,22 +1923,22 @@ he2+ hcth147 functional AO basis - number of functions: 10 number of shells: 6 A Charge density fitting basis will be used. - CD basis - number of functions: 62 + CD basis - number of functions: 58 number of shells: 30 An Exch-Corr fitting basis will be used. - XC basis - number of functions: 62 + XC basis - number of functions: 58 number of shells: 30 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Becke 1997-1 Method XC Potential Hartree-Fock (Exact) Exchange 0.210 Becke 1997-1 Exchange Functional 1.000 Becke 1997-1 Correlation Potential 1.000 - + Grid Information ---------------- Grid used for XC integration: medium @@ -1848,7 +1950,7 @@ he2+ hcth147 functional Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1863,7 +1965,7 @@ he2+ hcth147 functional dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1877,249 +1979,304 @@ he2+ hcth147 functional he2+ hcth147@tz2p functional - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 b2 5 a1 - 6 a1 7 b1 8 b2 9 a2 10 b2 - - + 6 b1 7 a1 8 a2 9 b2 10 b2 + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 b2 5 a1 6 a1 7 b1 8 b2 9 a2 10 b2 - - Time after variat. SCF: 6.5 - + + Time after variat. SCF: 0.8 + 3 Center 2 Electron Integral Information ---------------------------------------- - Maximum number of 3-center 2e- integrals is: 6200. - This is reduced with Schwarz screening to: 4650. - Incore requires a per proc buffer size of: 1551. + Maximum number of 3-center 2e- integrals is: 5800. + This is reduced with Schwarz screening to: 4350. + Incore requires a per proc buffer size of: 2901. Minimum dble words available (all nodes) is: 52426532 - This is reduced (for later use) to: 52251324 - proc 0 Suggested buffer size is: 1551 - Max Suggested buffer size is: 1551 + This is reduced (for later use) to: 52251090 + proc 0 Suggested buffer size is: 2901 + Max Suggested buffer size is: 2901 no. integral batches is: 1000 - 0.002 MW buffer allocated for incore 3-center + 0.003 MW buffer allocated for incore 3-center 2e- integral storage on stack. - Time prior to 1st pass: 6.5 + Time prior to 1st pass: 0.8 + + #quartets = 1.560D+02 #integrals = 4.020D+02 #direct = 0.0% #cached =100.0% + + + Integral file = ./he2+.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = 58084 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + Grid_pts file = ./he2+.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 337750284 + Max. records in memory = 5 Max. recs in file = 309761 - Grid integrated density: 3.000042536101 + Grid integrated density: 2.999802464687 Requested integration accuracy: 0.10E-05 + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + Memory utilization after 1st SCF pass: Heap Space remaining (MW): 0.00 6 - Stack Space remaining (MW): 26.21 26211588 + Stack Space remaining (MW): 26.21 26210236 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0091930635 -6.83D+00 3.37D-04 6.52D-05 6.7 - 1.25D-03 5.63D-04 - Grid integrated density: 3.000053572874 + d= 0,ls=0.0,diis 1 -5.0092263210 -6.83D+00 3.50D-04 6.94D-05 0.8 + 1.26D-03 5.67D-04 + Grid integrated density: 2.999821220797 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -5.0093537742 -1.61D-04 2.23D-04 7.85D-06 7.0 - 9.99D-05 3.67D-06 - Grid integrated density: 3.000056738944 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -5.0093569811 -3.21D-06 4.51D-06 1.73D-08 7.1 - 1.84D-05 1.02D-07 - Grid integrated density: 3.000057187273 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -5.0093571942 -2.13D-07 6.04D-07 7.44D-11 7.3 - 5.36D-07 2.22D-10 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - Total DFT energy = -5.009357194190 - One electron energy = -8.746137287361 - Coulomb energy = 3.564786489347 - Exchange-Corr. energy = -1.652755530657 + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -5.0093891151 -1.63D-04 2.24D-04 7.89D-06 0.9 + 1.01D-04 3.70D-06 + Grid integrated density: 2.999825513612 + Requested integration accuracy: 0.10E-05 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -5.0093922876 -3.17D-06 4.41D-06 1.68D-08 0.9 + 1.84D-05 1.01D-07 + Grid integrated density: 2.999825810868 + Requested integration accuracy: 0.10E-05 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -5.0093923175 -2.99D-08 6.08D-07 7.72D-11 0.9 + 5.33D-07 2.20D-10 + + + Total DFT energy = -5.009392317468 + One electron energy = -8.746136038888 + Coulomb energy = 3.564756462623 + Exchange-Corr. energy = -1.652761875684 Nuclear repulsion energy = 1.824749134482 - Numeric. integr. density = 3.000057187273 - - Total iterative time = 0.8s + Numeric. integr. density = 2.999825810868 + Total iterative time = 0.1s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 1.0 1.0 a2 0.0 0.0 b1 0.0 0.0 b2 1.0 0.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.460289D+00 Symmetry=a1 - MO Center= 2.1D-32, 1.6D-16, -1.2D-15, r^2= 5.5D-01 + + Vector 1 Occ=1.000000D+00 E=-1.460324D+00 Symmetry=a1 + MO Center= 2.4D-40, -5.5D-16, -3.7D-16, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.466239 1 He s 6 0.466239 2 He s - 2 0.238198 1 He s 7 0.238198 2 He s - - Vector 2 Occ=1.000000D+00 E=-1.195669D+00 Symmetry=b2 - MO Center= -6.2D-54, -3.8D-16, -8.0D-16, r^2= 6.6D-01 + 1 0.466278 1 He s 6 0.466278 2 He s + 2 0.238152 1 He s 7 0.238152 2 He s + + Vector 2 Occ=1.000000D+00 E=-1.195666D+00 Symmetry=b2 + MO Center= 5.0D-36, 4.2D-16, -2.8D-16, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.529244 1 He s 6 -0.529244 2 He s - 2 0.350161 1 He s 7 -0.350161 2 He s - - Vector 3 Occ=0.000000D+00 E= 6.206187D-01 Symmetry=a1 - MO Center= -1.3D-27, -1.1D-14, -1.3D-14, r^2= 1.2D+00 + 1 0.529162 1 He s 6 -0.529162 2 He s + 2 0.350272 1 He s 7 -0.350272 2 He s + + Vector 3 Occ=0.000000D+00 E= 6.208819D-01 Symmetry=a1 + MO Center= -4.9D-27, -1.3D-14, -2.5D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.775597 1 He s 6 0.775597 2 He s - 2 -0.744354 1 He s 7 -0.744354 2 He s - 4 -0.167820 1 He py 9 0.167820 2 He py - - Vector 4 Occ=0.000000D+00 E= 6.391008D-01 Symmetry=b2 - MO Center= -5.2D-31, 1.1D-14, -4.0D-15, r^2= 1.5D+00 + 1 0.775258 1 He s 6 0.775258 2 He s + 2 -0.744255 1 He s 7 -0.744255 2 He s + 4 -0.168592 1 He py 9 0.168592 2 He py + + Vector 4 Occ=0.000000D+00 E= 6.387422D-01 Symmetry=b2 + MO Center= -3.5D-31, 1.3D-14, -7.9D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.170593 1 He s 7 -1.170593 2 He s - 1 -0.744867 1 He s 6 0.744867 2 He s - 4 0.066904 1 He py 9 0.066904 2 He py - - Vector 5 Occ=0.000000D+00 E= 8.343958D-01 Symmetry=a1 - MO Center= -3.7D-28, 4.0D-16, -1.2D-15, r^2= 6.1D-01 + 2 1.170704 1 He s 7 -1.170704 2 He s + 1 -0.744968 1 He s 6 0.744968 2 He s + 4 0.066686 1 He py 9 0.066686 2 He py + + Vector 5 Occ=0.000000D+00 E= 8.339227D-01 Symmetry=a1 + MO Center= -9.9D-30, -1.5D-17, -1.7D-16, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.596671 1 He py 9 -0.596671 2 He py - 1 0.235658 1 He s 6 0.235658 2 He s - 2 -0.088913 1 He s 7 -0.088913 2 He s - - Vector 6 Occ=0.000000D+00 E= 9.138349D-01 Symmetry=a1 - MO Center= -8.4D-46, 1.0D-16, 1.5D-14, r^2= 6.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.677136 1 He pz 10 0.677136 2 He pz - - Vector 7 Occ=0.000000D+00 E= 9.138349D-01 Symmetry=b1 - MO Center= 1.7D-27, 3.2D-18, 4.8D-36, r^2= 6.6D-01 + 4 0.596452 1 He py 9 -0.596452 2 He py + 1 0.236694 1 He s 6 0.236694 2 He s + 2 -0.089863 1 He s 7 -0.089863 2 He s + + Vector 6 Occ=0.000000D+00 E= 9.137026D-01 Symmetry=b1 + MO Center= 4.9D-27, 1.9D-17, -9.7D-48, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.677136 1 He px 8 0.677136 2 He px - - Vector 8 Occ=0.000000D+00 E= 1.314056D+00 Symmetry=b2 - MO Center= 1.9D-27, -8.8D-17, 4.2D-15, r^2= 7.2D-01 + + Vector 7 Occ=0.000000D+00 E= 9.137026D-01 Symmetry=a1 + MO Center= 2.5D-61, 1.9D-17, 3.1D-15, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.741445 1 He pz 10 -0.741445 2 He pz - - Vector 9 Occ=0.000000D+00 E= 1.314056D+00 Symmetry=a2 - MO Center= -1.9D-27, 2.7D-17, 8.3D-40, r^2= 7.2D-01 + 5 0.677136 1 He pz 10 0.677136 2 He pz + + Vector 8 Occ=0.000000D+00 E= 1.313904D+00 Symmetry=a2 + MO Center= -2.0D-33, -2.0D-16, -3.0D-80, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.741445 1 He px 8 -0.741445 2 He px - - Vector 10 Occ=0.000000D+00 E= 2.200081D+00 Symmetry=b2 - MO Center= -1.5D-36, -1.3D-16, 5.6D-16, r^2= 8.3D-01 + + Vector 9 Occ=0.000000D+00 E= 1.313904D+00 Symmetry=b2 + MO Center= 2.3D-78, 0.0D+00, 9.7D-16, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.982363 1 He py 9 0.982363 2 He py - 2 -0.693480 1 He s 7 0.693480 2 He s - 1 0.174033 1 He s 6 -0.174033 2 He s - - + 5 0.741445 1 He pz 10 -0.741445 2 He pz + + Vector 10 Occ=0.000000D+00 E= 2.201048D+00 Symmetry=b2 + MO Center= -2.2D-35, -5.6D-17, 9.9D-17, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.982377 1 He py 9 0.982377 2 He py + 2 -0.693235 1 He s 7 0.693235 2 He s + 1 0.173847 1 He s 6 -0.173847 2 He s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.305813D+00 Symmetry=a1 - MO Center= 3.3D-33, -1.1D-16, 1.3D-15, r^2= 5.6D-01 + + Vector 1 Occ=1.000000D+00 E=-1.305832D+00 Symmetry=a1 + MO Center= 1.9D-35, 1.1D-17, 2.7D-15, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.422465 1 He s 6 0.422465 2 He s - 2 0.274769 1 He s 7 0.274769 2 He s - 4 -0.033703 1 He py 9 0.033703 2 He py - - Vector 2 Occ=0.000000D+00 E=-9.257847D-01 Symmetry=b2 - MO Center= 2.3D-31, 1.4D-16, 9.1D-16, r^2= 7.2D-01 + 1 0.422481 1 He s 6 0.422481 2 He s + 2 0.274753 1 He s 7 0.274753 2 He s + 4 -0.033712 1 He py 9 0.033712 2 He py + + Vector 2 Occ=0.000000D+00 E=-9.258214D-01 Symmetry=b2 + MO Center= 9.1D-33, -1.3D-16, 1.8D-15, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.482442 1 He s 6 -0.482442 2 He s - 2 0.424866 1 He s 7 -0.424866 2 He s - - Vector 3 Occ=0.000000D+00 E= 6.931662D-01 Symmetry=a1 - MO Center= 1.2D-35, -6.0D-17, 9.0D-15, r^2= 1.2D+00 + 1 0.482401 1 He s 6 -0.482401 2 He s + 2 0.424924 1 He s 7 -0.424924 2 He s + + Vector 3 Occ=0.000000D+00 E= 6.931721D-01 Symmetry=a1 + MO Center= -3.8D-27, 1.1D-14, 2.1D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.756748 1 He s 6 0.756748 2 He s - 2 -0.715880 1 He s 7 -0.715880 2 He s - 4 -0.245117 1 He py 9 0.245117 2 He py - - Vector 4 Occ=0.000000D+00 E= 7.091034D-01 Symmetry=b2 - MO Center= 2.0D-47, 8.4D-17, 2.7D-15, r^2= 1.4D+00 + 1 0.756543 1 He s 6 0.756543 2 He s + 2 -0.715790 1 He s 7 -0.715790 2 He s + 4 -0.245431 1 He py 9 0.245431 2 He py + + Vector 4 Occ=0.000000D+00 E= 7.089252D-01 Symmetry=b2 + MO Center= 4.1D-28, -1.0D-14, 6.3D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.148485 1 He s 7 -1.148485 2 He s - 1 -0.775367 1 He s 6 0.775367 2 He s - 4 0.064771 1 He py 9 0.064771 2 He py - - Vector 5 Occ=0.000000D+00 E= 8.937952D-01 Symmetry=a1 - MO Center= -6.9D-28, -1.0D-17, 2.9D-15, r^2= 6.0D-01 + 2 1.148509 1 He s 7 -1.148509 2 He s + 1 -0.775405 1 He s 6 0.775405 2 He s + 4 0.064704 1 He py 9 0.064704 2 He py + + Vector 5 Occ=0.000000D+00 E= 8.937212D-01 Symmetry=a1 + MO Center= -2.1D-32, 4.5D-17, 6.6D-15, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.568740 1 He py 9 -0.568740 2 He py - 1 0.351170 1 He s 6 0.351170 2 He s - 2 -0.175282 1 He s 7 -0.175282 2 He s - - Vector 6 Occ=0.000000D+00 E= 9.677933D-01 Symmetry=b1 - MO Center= 6.9D-28, 3.2D-18, 4.3D-53, r^2= 6.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.677136 1 He px 8 0.677136 2 He px - - Vector 7 Occ=0.000000D+00 E= 9.677933D-01 Symmetry=a1 - MO Center= 1.8D-63, 2.1D-17, -1.3D-14, r^2= 6.6D-01 + 4 0.568604 1 He py 9 -0.568604 2 He py + 1 0.351591 1 He s 6 0.351591 2 He s + 2 -0.175677 1 He s 7 -0.175677 2 He s + + Vector 6 Occ=0.000000D+00 E= 9.677346D-01 Symmetry=a1 + MO Center= -1.1D-44, -1.1D-17, -3.0D-14, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.677136 1 He pz 10 0.677136 2 He pz - - Vector 8 Occ=0.000000D+00 E= 1.381517D+00 Symmetry=a2 - MO Center= -2.3D-31, -6.2D-17, 1.7D-76, r^2= 7.2D-01 + + Vector 7 Occ=0.000000D+00 E= 9.677346D-01 Symmetry=b1 + MO Center= 3.8D-27, 1.9D-17, 6.8D-46, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.741445 1 He px 8 -0.741445 2 He px - - Vector 9 Occ=0.000000D+00 E= 1.381517D+00 Symmetry=b2 - MO Center= 2.6D-39, 4.7D-19, -3.1D-15, r^2= 7.2D-01 + 3 0.677136 1 He px 8 0.677136 2 He px + + Vector 8 Occ=0.000000D+00 E= 1.381441D+00 Symmetry=b2 + MO Center= 4.5D-71, -3.8D-18, -7.0D-15, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.741445 1 He pz 10 -0.741445 2 He pz - - Vector 10 Occ=0.000000D+00 E= 2.270255D+00 Symmetry=b2 - MO Center= -3.7D-48, 9.2D-18, -5.2D-16, r^2= 8.3D-01 + + Vector 9 Occ=0.000000D+00 E= 1.381441D+00 Symmetry=a2 + MO Center= -4.1D-28, 0.0D+00, 1.2D-68, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.982546 1 He py 9 0.982546 2 He py - 2 -0.688683 1 He s 7 0.688683 2 He s - 1 0.176829 1 He s 6 -0.176829 2 He s - + 3 0.741445 1 He px 8 -0.741445 2 He px + + Vector 10 Occ=0.000000D+00 E= 2.270549D+00 Symmetry=b2 + MO Center= -3.3D-35, -1.7D-16, -1.1D-15, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.982550 1 He py 9 0.982550 2 He py + 2 -0.688608 1 He s 7 0.688608 2 He s + 1 0.176773 1 He s 6 -0.176773 2 He s + alpha - beta orbital overlaps ----------------------------- @@ -2134,7 +2291,7 @@ he2+ hcth147@tz2p functional Expectation value of S2: -------------------------- = 0.7531 (Exact = 0.7500) - + center of mass -------------- @@ -2145,26 +2302,29 @@ he2+ hcth147@tz2p functional 9.616695067604 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 9.616695067604 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -2.000000 -1.000000 4.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 -0.000000 0.000000 - - 2 2 0 0 -0.971483 -0.606328 -0.365155 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 0.000000 -0.000000 0.000000 + + 2 2 0 0 -0.971485 -0.606348 -0.365137 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 0.439467 -3.086138 -1.279620 4.805224 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -0.971483 -0.606328 -0.365155 0.000000 + 2 0 2 0 0.439397 -3.086247 -1.279581 4.805224 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -0.971485 -0.606348 -0.365137 0.000000 + + Parallel integral file used 2 records with 0 large values + General Information ------------------- SCF calculation type: DFT @@ -2180,22 +2340,22 @@ he2+ hcth147@tz2p functional AO basis - number of functions: 10 number of shells: 6 A Charge density fitting basis will be used. - CD basis - number of functions: 62 + CD basis - number of functions: 58 number of shells: 30 An Exch-Corr fitting basis will be used. - XC basis - number of functions: 62 + XC basis - number of functions: 58 number of shells: 30 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Becke 1997-1 Method XC Potential Hartree-Fock (Exact) Exchange 0.210 Becke 1997-1 Exchange Functional 1.000 Becke 1997-1 Correlation Potential 1.000 - + Grid Information ---------------- Grid used for XC integration: medium @@ -2207,7 +2367,7 @@ he2+ hcth147@tz2p functional Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2222,7 +2382,7 @@ he2+ hcth147@tz2p functional dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -2233,15 +2393,15 @@ he2+ hcth147@tz2p functional int_init: cando_txs set to always be F intd_init: cando_txs set to always be F - - + + NWChem DFT Gradient Module -------------------------- - - + + he2+ Becke 1997 functional - - + + charge = 1.00 wavefunction = open shell @@ -2253,9 +2413,9 @@ he2+ hcth147@tz2p functional atom coordinates gradient x y z x y z - 1 he 0.000000 1.096041 0.000000 0.000000 0.002271 0.000000 - 2 he 0.000000 -1.096041 0.000000 0.000000 -0.002271 0.000000 - + 1 he 0.000000 1.096041 0.000000 0.000000 0.002257 0.000000 + 2 he 0.000000 -1.096041 0.000000 0.000000 -0.002257 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- @@ -2264,27 +2424,27 @@ he2+ hcth147@tz2p functional | WALL | 0.00 | 0.00 | ---------------------------------------- - Task times cpu: 0.5s wall: 1.5s - - + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - + + XC perdew91 ----------- perdew91 is a nonlocal functional; adding pw91lda local functional. - + NWChem DFT Module ----------------- - - + + XC perdew91 + + - - - Summary of "ao basis" -> "ao basis" (cartesian) + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- @@ -2293,14 +2453,14 @@ he2+ hcth147@tz2p functional Symmetry analysis of basis -------------------------- - + a1 4 a2 1 b1 1 b2 4 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2316,21 +2476,21 @@ he2+ hcth147@tz2p functional AO basis - number of functions: 10 number of shells: 6 A Charge density fitting basis will be used. - CD basis - number of functions: 62 + CD basis - number of functions: 58 number of shells: 30 An Exch-Corr fitting basis will be used. - XC basis - number of functions: 62 + XC basis - number of functions: 58 number of shells: 30 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Perdew 1991 Exchange Functional 1.000 Perdew 1991 Correlation Functional 1.000 non-local Perdew 1991 LDA Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -2342,7 +2502,7 @@ he2+ hcth147@tz2p functional Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2357,7 +2517,7 @@ he2+ hcth147@tz2p functional dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -2371,256 +2531,291 @@ he2+ hcth147@tz2p functional he2+ Becke 1997 functional - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - - 1 a1 2 b2 3 a1 4 b2 5 a1 - 6 a1 7 b1 8 b2 9 a2 10 b2 - - - Symmetry analysis of molecular orbitals - initial beta - ------------------------------------------------------ - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - + 1 a1 2 b2 3 a1 4 b2 5 a1 6 b1 7 a1 8 a2 9 b2 10 b2 - - Time after variat. SCF: 8.1 - + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 b2 5 a1 + 6 a1 7 b1 8 b2 9 a2 10 b2 + + Time after variat. SCF: 1.0 + 3 Center 2 Electron Integral Information ---------------------------------------- - Maximum number of 3-center 2e- integrals is: 6200. - This is reduced with Schwarz screening to: 4650. - Incore requires a per proc buffer size of: 1551. + Maximum number of 3-center 2e- integrals is: 5800. + This is reduced with Schwarz screening to: 4350. + Incore requires a per proc buffer size of: 2901. Minimum dble words available (all nodes) is: 52426532 - This is reduced (for later use) to: 52251324 - proc 0 Suggested buffer size is: 1551 - Max Suggested buffer size is: 1551 + This is reduced (for later use) to: 52251090 + proc 0 Suggested buffer size is: 2901 + Max Suggested buffer size is: 2901 no. integral batches is: 1000 - 0.002 MW buffer allocated for incore 3-center + 0.003 MW buffer allocated for incore 3-center 2e- integral storage on stack. - Time prior to 1st pass: 8.1 + Time prior to 1st pass: 1.0 Grid_pts file = ./he2+.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 337750284 + Max. records in memory = 5 Max. recs in file = 309761 - Grid integrated density: 3.000057086126 + Grid integrated density: 2.999825806213 Requested integration accuracy: 0.10E-05 + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 58 - Stack Space remaining (MW): 26.21 26211588 + Heap Space remaining (MW): 0.00 6 + Stack Space remaining (MW): 26.21 26210236 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0088444669 -6.83D+00 1.57D-03 4.61D-04 8.4 - 1.59D-03 6.89D-04 - Grid integrated density: 3.000030207623 + d= 0,ls=0.0,diis 1 -5.0088454001 -6.83D+00 1.55D-03 4.52D-04 1.0 + 1.60D-03 6.97D-04 + Grid integrated density: 2.999781593548 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -5.0091731915 -3.29D-04 1.86D-04 4.32D-06 8.5 - 1.78D-04 7.20D-06 - Grid integrated density: 3.000026772782 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -5.0091743716 -3.29D-04 1.90D-04 4.46D-06 1.0 + 1.81D-04 7.38D-06 + Grid integrated density: 2.999776342150 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -5.0091765917 -3.40D-06 2.26D-06 9.61D-10 8.6 - 2.94D-06 7.55D-09 - Grid integrated density: 3.000026619030 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -5.0091778291 -3.46D-06 1.87D-06 5.70D-10 1.0 + 2.95D-06 7.29D-09 + Grid integrated density: 2.999776342117 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -5.0091764846 1.07D-07 3.80D-07 9.31D-11 8.7 - 1.29D-07 5.85D-12 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - Total DFT energy = -5.009176484647 - One electron energy = -8.747091898856 - Coulomb energy = 3.563339641432 - Exchange-Corr. energy = -1.650173361704 + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -5.0091778312 -2.09D-09 3.52D-07 9.06D-11 1.0 + 9.26D-08 4.15D-12 + + + Total DFT energy = -5.009177831150 + One electron energy = -8.747161557862 + Coulomb energy = 3.563476767495 + Exchange-Corr. energy = -1.650242175265 Nuclear repulsion energy = 1.824749134482 - Numeric. integr. density = 3.000026619030 - - Total iterative time = 0.6s + Numeric. integr. density = 2.999776342117 + Total iterative time = 0.1s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 1.0 1.0 a2 0.0 0.0 b1 0.0 0.0 b2 1.0 0.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.367644D+00 Symmetry=a1 - MO Center= 0.0D+00, -8.8D-17, -1.6D-12, r^2= 5.5D-01 + + Vector 1 Occ=1.000000D+00 E=-1.367600D+00 Symmetry=a1 + MO Center= 8.4D-32, -1.1D-15, 1.3D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.461475 1 He s 6 0.461475 2 He s - 2 0.242317 1 He s 7 0.242317 2 He s - - Vector 2 Occ=1.000000D+00 E=-1.110365D+00 Symmetry=b2 - MO Center= -4.2D-36, 4.4D-17, -9.1D-12, r^2= 6.6D-01 + 1 0.461518 1 He s 6 0.461518 2 He s + 2 0.242272 1 He s 7 0.242272 2 He s + + Vector 2 Occ=1.000000D+00 E=-1.110312D+00 Symmetry=b2 + MO Center= -1.0D-48, 1.1D-15, -3.8D-14, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.524773 1 He s 6 -0.524773 2 He s - 2 0.356593 1 He s 7 -0.356593 2 He s - - Vector 3 Occ=0.000000D+00 E= 5.570802D-01 Symmetry=a1 - MO Center= -1.9D-26, 1.2D-15, 1.1D-10, r^2= 1.2D+00 + 1 0.524753 1 He s 6 -0.524753 2 He s + 2 0.356614 1 He s 7 -0.356614 2 He s + + Vector 3 Occ=0.000000D+00 E= 5.574254D-01 Symmetry=a1 + MO Center= 4.3D-24, -4.1D-15, 1.5D-10, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.775250 1 He s 6 0.775250 2 He s - 2 -0.742069 1 He s 7 -0.742069 2 He s - 4 -0.174689 1 He py 9 0.174689 2 He py - - Vector 4 Occ=0.000000D+00 E= 5.750880D-01 Symmetry=b2 - MO Center= 1.8D-31, -1.4D-15, 2.4D-11, r^2= 1.5D+00 + 1 0.774975 1 He s 6 0.774975 2 He s + 2 -0.741987 1 He s 7 -0.741987 2 He s + 4 -0.175281 1 He py 9 0.175281 2 He py + + Vector 4 Occ=0.000000D+00 E= 5.752102D-01 Symmetry=b2 + MO Center= 6.8D-24, 4.1D-15, 3.1D-11, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.166163 1 He s 7 -1.166163 2 He s - 1 -0.747636 1 He s 6 0.747636 2 He s - 4 0.069929 1 He py 9 0.069929 2 He py - - Vector 5 Occ=0.000000D+00 E= 7.598585D-01 Symmetry=a1 - MO Center= 9.6D-33, 1.6D-16, 3.7D-11, r^2= 6.1D-01 + 2 1.166197 1 He s 7 -1.166197 2 He s + 1 -0.747665 1 He s 6 0.747665 2 He s + 4 0.069864 1 He py 9 0.069864 2 He py + + Vector 5 Occ=0.000000D+00 E= 7.596677D-01 Symmetry=a1 + MO Center= 1.6D-24, -2.1D-16, 6.8D-11, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.594656 1 He py 9 -0.594656 2 He py - 1 0.245953 1 He s 6 0.245953 2 He s - 2 -0.096557 1 He s 7 -0.096557 2 He s - - Vector 6 Occ=0.000000D+00 E= 8.389690D-01 Symmetry=a1 - MO Center= -9.3D-28, 1.0D-16, -1.5D-10, r^2= 6.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.677136 1 He pz 10 0.677136 2 He pz - - Vector 7 Occ=0.000000D+00 E= 8.389690D-01 Symmetry=b1 - MO Center= 2.0D-26, 3.2D-18, 8.6D-33, r^2= 6.6D-01 + 4 0.594481 1 He py 9 -0.594481 2 He py + 1 0.246736 1 He s 6 0.246736 2 He s + 2 -0.097292 1 He s 7 -0.097292 2 He s + + Vector 6 Occ=0.000000D+00 E= 8.389186D-01 Symmetry=b1 + MO Center= -6.0D-24, 1.9D-17, 1.0D-42, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.677136 1 He px 8 0.677136 2 He px - - Vector 8 Occ=0.000000D+00 E= 1.234881D+00 Symmetry=b2 - MO Center= 4.3D-27, -8.8D-17, -1.4D-11, r^2= 7.2D-01 + + Vector 7 Occ=0.000000D+00 E= 8.389186D-01 Symmetry=a1 + MO Center= -1.9D-51, 1.9D-17, -2.3D-10, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.741445 1 He pz 10 -0.741445 2 He pz - - Vector 9 Occ=0.000000D+00 E= 1.234881D+00 Symmetry=a2 - MO Center= -4.3D-27, 1.2D-16, -1.4D-42, r^2= 7.2D-01 + 5 0.677136 1 He pz 10 0.677136 2 He pz + + Vector 8 Occ=0.000000D+00 E= 1.234739D+00 Symmetry=a2 + MO Center= -6.8D-24, 1.8D-17, 1.3D-56, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.741445 1 He px 8 -0.741445 2 He px - - Vector 10 Occ=0.000000D+00 E= 2.116773D+00 Symmetry=b2 - MO Center= 1.2D-36, -4.3D-18, -1.1D-12, r^2= 8.3D-01 + + Vector 9 Occ=0.000000D+00 E= 1.234739D+00 Symmetry=b2 + MO Center= 2.1D-60, 0.0D+00, -2.1D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.982128 1 He py 9 0.982128 2 He py - 2 -0.697653 1 He s 7 0.697653 2 He s - 1 0.175687 1 He s 6 -0.175687 2 He s - - + 5 0.741445 1 He pz 10 -0.741445 2 He pz + + Vector 10 Occ=0.000000D+00 E= 2.117187D+00 Symmetry=b2 + MO Center= 3.7D-36, 0.0D+00, -9.7D-12, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.982132 1 He py 9 0.982132 2 He py + 2 -0.697586 1 He s 7 0.697586 2 He s + 1 0.175625 1 He s 6 -0.175625 2 He s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.254790D+00 Symmetry=a1 - MO Center= 2.3D-32, 3.3D-16, 1.8D-11, r^2= 5.6D-01 + + Vector 1 Occ=1.000000D+00 E=-1.254748D+00 Symmetry=a1 + MO Center= 3.7D-36, 1.2D-16, -1.0D-11, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.431417 1 He s 6 0.431417 2 He s - 2 0.267023 1 He s 7 0.267023 2 He s - 4 -0.033301 1 He py 9 0.033301 2 He py - - Vector 2 Occ=0.000000D+00 E=-9.709360D-01 Symmetry=b2 - MO Center= -6.8D-49, -2.2D-16, 5.2D-12, r^2= 6.9D-01 + 1 0.431496 1 He s 6 0.431496 2 He s + 2 0.266949 1 He s 7 0.266949 2 He s + 4 -0.033317 1 He py 9 0.033317 2 He py + + Vector 2 Occ=0.000000D+00 E=-9.709213D-01 Symmetry=b2 + MO Center= 3.8D-27, -3.3D-17, -4.3D-11, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.498406 1 He s 6 -0.498406 2 He s - 2 0.401426 1 He s 7 -0.401426 2 He s - - Vector 3 Occ=0.000000D+00 E= 6.365103D-01 Symmetry=a1 - MO Center= -3.4D-26, 6.0D-15, 9.6D-11, r^2= 1.2D+00 + 1 0.498393 1 He s 6 -0.498393 2 He s + 2 0.401422 1 He s 7 -0.401422 2 He s + + Vector 3 Occ=0.000000D+00 E= 6.370017D-01 Symmetry=a1 + MO Center= 3.7D-28, -3.7D-17, 2.6D-10, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.777623 1 He s 6 0.777623 2 He s - 2 -0.730088 1 He s 7 -0.730088 2 He s - 4 -0.199588 1 He py 9 0.199588 2 He py - - Vector 4 Occ=0.000000D+00 E= 6.575475D-01 Symmetry=b2 - MO Center= 1.5D-28, -6.0D-15, 1.9D-11, r^2= 1.4D+00 + 1 0.777026 1 He s 6 0.777026 2 He s + 2 -0.729883 1 He s 7 -0.729883 2 He s + 4 -0.200706 1 He py 9 0.200706 2 He py + + Vector 4 Occ=0.000000D+00 E= 6.577824D-01 Symmetry=b2 + MO Center= -1.5D-43, 4.0D-17, 3.6D-11, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.157406 1 He s 7 -1.157406 2 He s - 1 -0.765147 1 He s 6 0.765147 2 He s - 4 0.064564 1 He py 9 0.064564 2 He py - - Vector 5 Occ=0.000000D+00 E= 8.295856D-01 Symmetry=a1 - MO Center= -3.3D-27, -1.8D-17, 5.8D-11, r^2= 6.1D-01 + 2 1.157322 1 He s 7 -1.157322 2 He s + 1 -0.765143 1 He s 6 0.765143 2 He s + 4 0.064667 1 He py 9 0.064667 2 He py + + Vector 5 Occ=0.000000D+00 E= 8.293097D-01 Symmetry=a1 + MO Center= 1.1D-27, -2.5D-16, 1.7D-10, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.586292 1 He py 9 -0.586292 2 He py - 1 0.289216 1 He s 6 0.289216 2 He s - 2 -0.119908 1 He s 7 -0.119908 2 He s - - Vector 6 Occ=0.000000D+00 E= 9.159073D-01 Symmetry=b1 - MO Center= 6.0D-21, 1.7D-16, -2.3D-31, r^2= 6.6D-01 + 4 0.585910 1 He py 9 -0.585910 2 He py + 1 0.290701 1 He s 6 0.290701 2 He s + 2 -0.121307 1 He s 7 -0.121307 2 He s + + Vector 6 Occ=0.000000D+00 E= 9.157739D-01 Symmetry=b1 + MO Center= -1.4D-27, -1.1D-17, -5.1D-49, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.677136 1 He px 8 0.677136 2 He px - - Vector 7 Occ=0.000000D+00 E= 9.159073D-01 Symmetry=a1 - MO Center= -6.0D-21, 1.0D-16, -1.7D-10, r^2= 6.6D-01 + + Vector 7 Occ=0.000000D+00 E= 9.157739D-01 Symmetry=a1 + MO Center= -5.4D-52, 1.9D-17, -4.1D-10, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.677136 1 He pz 10 0.677136 2 He pz - - Vector 8 Occ=0.000000D+00 E= 1.324851D+00 Symmetry=a2 - MO Center= -1.5D-28, -1.7D-16, -1.5D-60, r^2= 7.2D-01 + + Vector 8 Occ=0.000000D+00 E= 1.324610D+00 Symmetry=a2 + MO Center= -3.8D-27, -2.6D-17, -2.3D-63, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.741445 1 He px 8 -0.741445 2 He px - - Vector 9 Occ=0.000000D+00 E= 1.324851D+00 Symmetry=b2 - MO Center= 3.1D-43, -1.1D-16, -1.3D-11, r^2= 7.2D-01 + + Vector 9 Occ=0.000000D+00 E= 1.324610D+00 Symmetry=b2 + MO Center= 3.3D-63, 0.0D+00, 2.1D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.741445 1 He pz 10 -0.741445 2 He pz - - Vector 10 Occ=0.000000D+00 E= 2.203715D+00 Symmetry=b2 - MO Center= 8.5D-34, 1.5D-16, -1.1D-11, r^2= 8.3D-01 + + Vector 10 Occ=0.000000D+00 E= 2.204044D+00 Symmetry=b2 + MO Center= -6.6D-36, 1.7D-16, -1.4D-11, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.982578 1 He py 9 0.982578 2 He py - 2 -0.687810 1 He s 7 0.687810 2 He s - 1 0.177071 1 He s 6 -0.177071 2 He s - + 4 0.982571 1 He py 9 0.982571 2 He py + 2 -0.687953 1 He s 7 0.687953 2 He s + 1 0.177123 1 He s 6 -0.177123 2 He s + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 7 6 9 8 10 + beta 1 2 3 4 5 6 7 8 9 10 overlap 0.999 0.999 0.999 0.999 0.999 1.000 1.000 1.000 1.000 1.000 @@ -2628,7 +2823,7 @@ he2+ Becke 1997 functional Expectation value of S2: -------------------------- = 0.7516 (Exact = 0.7500) - + center of mass -------------- @@ -2639,26 +2834,26 @@ he2+ Becke 1997 functional 9.616695067604 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 9.616695067604 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -2.000000 -1.000000 4.000000 - - 1 1 0 0 -0.000000 -0.000000 0.000000 0.000000 - 1 0 1 0 -0.000000 0.000000 -0.000000 0.000000 - 1 0 0 1 -0.000000 0.000000 -0.000000 0.000000 - - 2 2 0 0 -0.970777 -0.614751 -0.356027 0.000000 - 2 1 1 0 -0.000000 -0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 0.000000 0.000000 - 2 0 2 0 0.428871 -3.098975 -1.277378 4.805224 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -0.970777 -0.614751 -0.356027 0.000000 - - + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.000000 -0.000000 0.000000 0.000000 + + 2 2 0 0 -0.970661 -0.614718 -0.355943 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 0.428955 -3.098978 -1.277291 4.805224 + 2 0 1 1 0.000000 0.000000 -0.000000 0.000000 + 2 0 0 2 -0.970661 -0.614718 -0.355943 0.000000 + + General Information ------------------- SCF calculation type: DFT @@ -2674,21 +2869,21 @@ he2+ Becke 1997 functional AO basis - number of functions: 10 number of shells: 6 A Charge density fitting basis will be used. - CD basis - number of functions: 62 + CD basis - number of functions: 58 number of shells: 30 An Exch-Corr fitting basis will be used. - XC basis - number of functions: 62 + XC basis - number of functions: 58 number of shells: 30 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Perdew 1991 Exchange Functional 1.000 Perdew 1991 Correlation Functional 1.000 non-local Perdew 1991 LDA Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -2700,7 +2895,7 @@ he2+ Becke 1997 functional Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2715,7 +2910,7 @@ he2+ Becke 1997 functional dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -2726,15 +2921,15 @@ he2+ Becke 1997 functional int_init: cando_txs set to always be F intd_init: cando_txs set to always be F - - + + NWChem DFT Gradient Module -------------------------- - - + + XC perdew91 - - + + charge = 1.00 wavefunction = open shell @@ -2746,9 +2941,9 @@ he2+ Becke 1997 functional atom coordinates gradient x y z x y z - 1 he 0.000000 1.096041 0.000000 0.000000 -0.003503 0.000000 - 2 he 0.000000 -1.096041 0.000000 0.000000 0.003503 0.000000 - + 1 he 0.000000 1.096041 0.000000 0.000000 -0.003448 0.000000 + 2 he 0.000000 -1.096041 0.000000 0.000000 0.003448 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- @@ -2757,27 +2952,27 @@ he2+ Becke 1997 functional | WALL | 0.00 | 0.00 | ---------------------------------------- - Task times cpu: 0.4s wall: 1.2s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - + + XC pbe96 -------- pbe96 is a nonlocal functional; adding pw91lda local functional. - + NWChem DFT Module ----------------- - - + + XC pbe96 + + - - - Summary of "ao basis" -> "ao basis" (cartesian) + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- @@ -2786,14 +2981,14 @@ he2+ Becke 1997 functional Symmetry analysis of basis -------------------------- - + a1 4 a2 1 b1 1 b2 4 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2809,21 +3004,21 @@ he2+ Becke 1997 functional AO basis - number of functions: 10 number of shells: 6 A Charge density fitting basis will be used. - CD basis - number of functions: 62 + CD basis - number of functions: 58 number of shells: 30 An Exch-Corr fitting basis will be used. - XC basis - number of functions: 62 + XC basis - number of functions: 58 number of shells: 30 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- PerdewBurkeErnzerhof Exchange Functional 1.000 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local - + Grid Information ---------------- Grid used for XC integration: medium @@ -2835,7 +3030,7 @@ he2+ Becke 1997 functional Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2850,7 +3045,7 @@ he2+ Becke 1997 functional dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -2864,245 +3059,274 @@ he2+ Becke 1997 functional XC perdew91 - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - - 1 a1 2 b2 3 a1 4 b2 5 a1 - 6 a1 7 b1 8 b2 9 a2 10 b2 - - - Symmetry analysis of molecular orbitals - initial beta - ------------------------------------------------------ - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - + 1 a1 2 b2 3 a1 4 b2 5 a1 6 b1 7 a1 8 a2 9 b2 10 b2 - - Time after variat. SCF: 9.0 - + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 b2 5 a1 + 6 b1 7 a1 8 a2 9 b2 10 b2 + + Time after variat. SCF: 1.1 + 3 Center 2 Electron Integral Information ---------------------------------------- - Maximum number of 3-center 2e- integrals is: 6200. - This is reduced with Schwarz screening to: 4650. - Incore requires a per proc buffer size of: 1551. + Maximum number of 3-center 2e- integrals is: 5800. + This is reduced with Schwarz screening to: 4350. + Incore requires a per proc buffer size of: 2901. Minimum dble words available (all nodes) is: 52426532 - This is reduced (for later use) to: 52251324 - proc 0 Suggested buffer size is: 1551 - Max Suggested buffer size is: 1551 + This is reduced (for later use) to: 52251090 + proc 0 Suggested buffer size is: 2901 + Max Suggested buffer size is: 2901 no. integral batches is: 1000 - 0.002 MW buffer allocated for incore 3-center + 0.003 MW buffer allocated for incore 3-center 2e- integral storage on stack. - Time prior to 1st pass: 9.0 + Time prior to 1st pass: 1.1 Grid_pts file = ./he2+.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 337750284 + Max. records in memory = 5 Max. recs in file = 309761 - Grid integrated density: 3.000026408454 + Grid integrated density: 2.999776342479 Requested integration accuracy: 0.10E-05 + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Memory utilization after 1st SCF pass: Heap Space remaining (MW): 0.00 6 - Stack Space remaining (MW): 26.21 26211588 + Stack Space remaining (MW): 26.21 26210236 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -4.9980055875 -6.82D+00 4.12D-04 2.44D-05 9.1 - 1.76D-04 8.20D-06 - Grid integrated density: 3.000024717795 + d= 0,ls=0.0,diis 1 -4.9980493931 -6.82D+00 4.36D-04 2.61D-05 1.1 + 1.83D-04 8.99D-06 + Grid integrated density: 2.999774026647 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -4.9980126300 -7.04D-06 6.27D-05 7.32D-07 9.2 - 3.82D-05 5.59D-07 - Grid integrated density: 3.000025129298 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -4.9980131047 -4.75D-07 1.53D-06 6.39D-10 9.4 - 4.09D-07 2.82D-11 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - Total DFT energy = -4.998013104731 - One electron energy = -8.745661069452 - Coulomb energy = 3.560080161683 - Exchange-Corr. energy = -1.637181331444 + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -4.9980570033 -7.61D-06 6.54D-05 7.96D-07 1.1 + 3.98D-05 6.10D-07 + Grid integrated density: 2.999774195996 + Requested integration accuracy: 0.10E-05 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -4.9980573207 -3.17D-07 1.53D-06 7.01D-10 1.2 + 5.16D-07 5.10D-11 + + + Total DFT energy = -4.998057320686 + One electron energy = -8.745673181996 + Coulomb energy = 3.560073280929 + Exchange-Corr. energy = -1.637206554101 Nuclear repulsion energy = 1.824749134482 - Numeric. integr. density = 3.000025129298 - - Total iterative time = 0.4s + Numeric. integr. density = 2.999774195996 + Total iterative time = 0.1s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 1.0 1.0 a2 0.0 0.0 b1 0.0 0.0 b2 1.0 0.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.363326D+00 Symmetry=a1 - MO Center= -4.5D-33, 1.9D-16, -2.8D-14, r^2= 5.5D-01 + + Vector 1 Occ=1.000000D+00 E=-1.363352D+00 Symmetry=a1 + MO Center= -4.6D-32, -9.9D-16, 2.3D-14, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.460498 1 He s 6 0.460498 2 He s - 2 0.243239 1 He s 7 0.243239 2 He s - - Vector 2 Occ=1.000000D+00 E=-1.105895D+00 Symmetry=b2 - MO Center= -2.6D-55, 5.0D-18, -2.5D-14, r^2= 6.7D-01 + 1 0.460541 1 He s 6 0.460541 2 He s + 2 0.243189 1 He s 7 0.243189 2 He s + + Vector 2 Occ=1.000000D+00 E=-1.105897D+00 Symmetry=b2 + MO Center= 6.1D-32, 1.2D-15, 2.0D-14, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.523966 1 He s 6 -0.523966 2 He s - 2 0.357931 1 He s 7 -0.357931 2 He s - - Vector 3 Occ=0.000000D+00 E= 5.586857D-01 Symmetry=a1 - MO Center= -4.9D-49, -2.7D-17, -1.8D-14, r^2= 1.2D+00 + 1 0.523862 1 He s 6 -0.523862 2 He s + 2 0.358072 1 He s 7 -0.358072 2 He s + + Vector 3 Occ=0.000000D+00 E= 5.589743D-01 Symmetry=a1 + MO Center= 7.8D-27, 6.3D-17, 1.7D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.776486 1 He s 6 0.776486 2 He s - 2 -0.742031 1 He s 7 -0.742031 2 He s - 4 -0.173093 1 He py 9 0.173093 2 He py - - Vector 4 Occ=0.000000D+00 E= 5.769900D-01 Symmetry=b2 - MO Center= 1.8D-55, 1.2D-16, -5.0D-15, r^2= 1.5D+00 + 1 0.776024 1 He s 6 0.776024 2 He s + 2 -0.741883 1 He s 7 -0.741883 2 He s + 4 -0.174132 1 He py 9 0.174132 2 He py + + Vector 4 Occ=0.000000D+00 E= 5.766424D-01 Symmetry=b2 + MO Center= 9.7D-31, 3.7D-18, 4.8D-15, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.165609 1 He s 7 -1.165609 2 He s - 1 -0.748133 1 He s 6 0.748133 2 He s - 4 0.070172 1 He py 9 0.070172 2 He py - - Vector 5 Occ=0.000000D+00 E= 7.646137D-01 Symmetry=a1 - MO Center= -5.4D-29, 2.2D-16, -2.8D-15, r^2= 6.1D-01 + 2 1.165709 1 He s 7 -1.165709 2 He s + 1 -0.748250 1 He s 6 0.748250 2 He s + 4 0.069955 1 He py 9 0.069955 2 He py + + Vector 5 Occ=0.000000D+00 E= 7.641054D-01 Symmetry=a1 + MO Center= 1.4D-26, -1.4D-16, 2.3D-15, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.595129 1 He py 9 -0.595129 2 He py - 1 0.243875 1 He s 6 0.243875 2 He s - 2 -0.094509 1 He s 7 -0.094509 2 He s - - Vector 6 Occ=0.000000D+00 E= 8.426186D-01 Symmetry=b1 - MO Center= 5.4D-29, -2.7D-17, -5.6D-40, r^2= 6.6D-01 + 4 0.594824 1 He py 9 -0.594824 2 He py + 1 0.245261 1 He s 6 0.245261 2 He s + 2 -0.095791 1 He s 7 -0.095791 2 He s + + Vector 6 Occ=0.000000D+00 E= 8.424534D-01 Symmetry=b1 + MO Center= -2.1D-26, -1.1D-17, 7.3D-47, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.677136 1 He px 8 0.677136 2 He px - - Vector 7 Occ=0.000000D+00 E= 8.426186D-01 Symmetry=a1 - MO Center= -2.6D-33, 1.8D-16, 4.9D-14, r^2= 6.6D-01 + + Vector 7 Occ=0.000000D+00 E= 8.424534D-01 Symmetry=a1 + MO Center= 4.9D-60, 1.9D-17, -4.2D-14, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.677136 1 He pz 10 0.677136 2 He pz - - Vector 8 Occ=0.000000D+00 E= 1.239267D+00 Symmetry=a2 - MO Center= 1.8D-44, 2.7D-17, 1.9D-65, r^2= 7.2D-01 + + Vector 8 Occ=0.000000D+00 E= 1.239031D+00 Symmetry=a2 + MO Center= -9.9D-31, -3.8D-18, 4.5D-74, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.741445 1 He px 8 -0.741445 2 He px - - Vector 9 Occ=0.000000D+00 E= 1.239267D+00 Symmetry=b2 - MO Center= 5.2D-44, -1.1D-16, 2.4D-14, r^2= 7.2D-01 + + Vector 9 Occ=0.000000D+00 E= 1.239031D+00 Symmetry=b2 + MO Center= -2.7D-73, 0.0D+00, -2.0D-14, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.741445 1 He pz 10 -0.741445 2 He pz - - Vector 10 Occ=0.000000D+00 E= 2.119810D+00 Symmetry=b2 - MO Center= -2.9D-36, -1.7D-16, 5.4D-15, r^2= 8.3D-01 + + Vector 10 Occ=0.000000D+00 E= 2.120832D+00 Symmetry=b2 + MO Center= 3.0D-36, 1.1D-16, -4.4D-15, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.982112 1 He py 9 0.982112 2 He py - 2 -0.697893 1 He s 7 0.697893 2 He s - 1 0.175981 1 He s 6 -0.175981 2 He s - - + 4 0.982127 1 He py 9 0.982127 2 He py + 2 -0.697654 1 He s 7 0.697654 2 He s + 1 0.175793 1 He s 6 -0.175793 2 He s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.250858D+00 Symmetry=a1 - MO Center= -9.2D-33, 4.7D-16, 5.8D-14, r^2= 5.6D-01 + + Vector 1 Occ=1.000000D+00 E=-1.250885D+00 Symmetry=a1 + MO Center= -2.5D-33, -3.5D-16, -3.6D-14, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.430726 1 He s 6 0.430726 2 He s - 2 0.267625 1 He s 7 0.267625 2 He s - 4 -0.033322 1 He py 9 0.033322 2 He py - - Vector 2 Occ=0.000000D+00 E=-9.666531D-01 Symmetry=b2 - MO Center= 2.5D-29, -5.8D-16, 5.1D-14, r^2= 6.9D-01 + 1 0.430772 1 He s 6 0.430772 2 He s + 2 0.267576 1 He s 7 0.267576 2 He s + 4 -0.033357 1 He py 9 0.033357 2 He py + + Vector 2 Occ=0.000000D+00 E=-9.666925D-01 Symmetry=b2 + MO Center= 2.1D-29, 1.2D-16, -3.2D-14, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.497808 1 He s 6 -0.497808 2 He s - 2 0.402336 1 He s 7 -0.402336 2 He s - - Vector 3 Occ=0.000000D+00 E= 6.396399D-01 Symmetry=a1 - MO Center= -9.5D-25, -4.0D-16, 1.6D-14, r^2= 1.2D+00 + 1 0.497718 1 He s 6 -0.497718 2 He s + 2 0.402456 1 He s 7 -0.402456 2 He s + + Vector 3 Occ=0.000000D+00 E= 6.398296D-01 Symmetry=a1 + MO Center= 1.6D-36, 3.9D-17, 6.0D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.777465 1 He s 6 0.777465 2 He s - 2 -0.729675 1 He s 7 -0.729675 2 He s - 4 -0.200611 1 He py 9 0.200611 2 He py - - Vector 4 Occ=0.000000D+00 E= 6.607324D-01 Symmetry=b2 - MO Center= 2.9D-26, 3.0D-16, 1.0D-15, r^2= 1.4D+00 + 1 0.776928 1 He s 6 0.776928 2 He s + 2 -0.729483 1 He s 7 -0.729483 2 He s + 4 -0.201625 1 He py 9 0.201625 2 He py + + Vector 4 Occ=0.000000D+00 E= 6.604480D-01 Symmetry=b2 + MO Center= -3.7D-45, -8.4D-17, 4.3D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.156491 1 He s 7 -1.156491 2 He s - 1 -0.765380 1 He s 6 0.765380 2 He s - 4 0.065419 1 He py 9 0.065419 2 He py - - Vector 5 Occ=0.000000D+00 E= 8.326364D-01 Symmetry=a1 - MO Center= 5.9D-24, 4.0D-16, 2.6D-15, r^2= 6.1D-01 + 2 1.156520 1 He s 7 -1.156520 2 He s + 1 -0.765463 1 He s 6 0.765463 2 He s + 4 0.065305 1 He py 9 0.065305 2 He py + + Vector 5 Occ=0.000000D+00 E= 8.322896D-01 Symmetry=a1 + MO Center= 6.9D-28, 2.9D-16, 1.8D-15, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.585942 1 He py 9 -0.585942 2 He py - 1 0.290669 1 He s 6 0.290669 2 He s - 2 -0.121069 1 He s 7 -0.121069 2 He s - - Vector 6 Occ=0.000000D+00 E= 9.188608D-01 Symmetry=a1 - MO Center= 1.2D-22, 3.2D-16, -7.7D-14, r^2= 6.6D-01 + 4 0.585592 1 He py 9 -0.585592 2 He py + 1 0.292032 1 He s 6 0.292032 2 He s + 2 -0.122326 1 He s 7 -0.122326 2 He s + + Vector 6 Occ=0.000000D+00 E= 9.187154D-01 Symmetry=a1 + MO Center= 3.5D-51, -6.8D-18, 2.8D-14, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.677136 1 He pz 10 0.677136 2 He pz - - Vector 7 Occ=0.000000D+00 E= 9.188608D-01 Symmetry=b1 - MO Center= -1.3D-22, 7.0D-16, -2.0D-31, r^2= 6.6D-01 + + Vector 7 Occ=0.000000D+00 E= 9.187154D-01 Symmetry=b1 + MO Center= -6.9D-28, 1.0D-16, -8.9D-54, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.677136 1 He px 8 0.677136 2 He px - - Vector 8 Occ=0.000000D+00 E= 1.328401D+00 Symmetry=b2 - MO Center= -3.9D-46, -3.1D-16, -4.3D-14, r^2= 7.2D-01 + + Vector 8 Occ=0.000000D+00 E= 1.328197D+00 Symmetry=b2 + MO Center= -1.5D-22, 3.0D-17, 2.3D-14, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.741445 1 He pz 10 -0.741445 2 He pz - - Vector 9 Occ=0.000000D+00 E= 1.328401D+00 Symmetry=a2 - MO Center= -2.9D-26, -5.6D-16, 6.0D-62, r^2= 7.2D-01 + + Vector 9 Occ=0.000000D+00 E= 1.328197D+00 Symmetry=a2 + MO Center= 1.4D-22, -1.1D-16, 9.1D-31, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.741445 1 He px 8 -0.741445 2 He px - - Vector 10 Occ=0.000000D+00 E= 2.206947D+00 Symmetry=b2 - MO Center= 3.2D-32, 3.5D-17, -9.3D-15, r^2= 8.3D-01 + + Vector 10 Occ=0.000000D+00 E= 2.207689D+00 Symmetry=b2 + MO Center= 1.2D-23, -2.2D-16, 4.8D-15, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.982521 1 He py 9 0.982521 2 He py - 2 -0.688816 1 He s 7 0.688816 2 He s - 1 0.177746 1 He s 6 -0.177746 2 He s - + 4 0.982529 1 He py 9 0.982529 2 He py + 2 -0.688699 1 He s 7 0.688699 2 He s + 1 0.177640 1 He s 6 -0.177640 2 He s + alpha - beta orbital overlaps ----------------------------- @@ -3117,7 +3341,7 @@ XC perdew91 Expectation value of S2: -------------------------- = 0.7515 (Exact = 0.7500) - + center of mass -------------- @@ -3128,26 +3352,26 @@ XC perdew91 9.616695067604 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 9.616695067604 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -2.000000 -1.000000 4.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 -0.000000 0.000000 -0.000000 0.000000 - - 2 2 0 0 -0.973253 -0.616523 -0.356731 0.000000 + 1 0 0 1 -0.000000 -0.000000 0.000000 0.000000 + + 2 2 0 0 -0.973234 -0.616558 -0.356676 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 0.425926 -3.101715 -1.277583 4.805224 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -0.973253 -0.616523 -0.356731 0.000000 - - + 2 0 2 0 0.425889 -3.101892 -1.277444 4.805224 + 2 0 1 1 -0.000000 0.000000 -0.000000 0.000000 + 2 0 0 2 -0.973234 -0.616558 -0.356676 0.000000 + + General Information ------------------- SCF calculation type: DFT @@ -3163,21 +3387,21 @@ XC perdew91 AO basis - number of functions: 10 number of shells: 6 A Charge density fitting basis will be used. - CD basis - number of functions: 62 + CD basis - number of functions: 58 number of shells: 30 An Exch-Corr fitting basis will be used. - XC basis - number of functions: 62 + XC basis - number of functions: 58 number of shells: 30 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- PerdewBurkeErnzerhof Exchange Functional 1.000 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local - + Grid Information ---------------- Grid used for XC integration: medium @@ -3189,7 +3413,7 @@ XC perdew91 Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3204,7 +3428,7 @@ XC perdew91 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -3215,15 +3439,15 @@ XC perdew91 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F - - + + NWChem DFT Gradient Module -------------------------- - - + + XC pbe96 - - + + charge = 1.00 wavefunction = open shell @@ -3235,9 +3459,9 @@ XC perdew91 atom coordinates gradient x y z x y z - 1 he 0.000000 1.096041 0.000000 0.000000 -0.004299 0.000000 - 2 he 0.000000 -1.096041 0.000000 0.000000 0.004299 0.000000 - + 1 he 0.000000 1.096041 0.000000 0.000000 -0.004291 0.000000 + 2 he 0.000000 -1.096041 0.000000 0.000000 0.004291 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- @@ -3246,26 +3470,26 @@ XC perdew91 | WALL | 0.00 | 0.00 | ---------------------------------------- - Task times cpu: 0.3s wall: 0.9s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - + + XC b3lyp -------- - + NWChem DFT Module ----------------- - - + + XC b3lyp + + - - - Summary of "ao basis" -> "ao basis" (cartesian) + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- @@ -3274,14 +3498,14 @@ XC perdew91 Symmetry analysis of basis -------------------------- - + a1 4 a2 1 b1 1 b2 4 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3297,15 +3521,15 @@ XC perdew91 AO basis - number of functions: 10 number of shells: 6 A Charge density fitting basis will be used. - CD basis - number of functions: 62 + CD basis - number of functions: 58 number of shells: 30 An Exch-Corr fitting basis will be used. - XC basis - number of functions: 62 + XC basis - number of functions: 58 number of shells: 30 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 @@ -3314,7 +3538,7 @@ XC perdew91 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 @@ -3326,7 +3550,7 @@ XC perdew91 Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3341,7 +3565,7 @@ XC perdew91 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -3355,249 +3579,293 @@ XC perdew91 XC pbe96 - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 b2 5 a1 6 b1 7 a1 8 a2 9 b2 10 b2 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 b2 5 a1 6 a1 7 b1 8 b2 9 a2 10 b2 - - Time after variat. SCF: 10.0 - + + Time after variat. SCF: 1.2 + 3 Center 2 Electron Integral Information ---------------------------------------- - Maximum number of 3-center 2e- integrals is: 6200. - This is reduced with Schwarz screening to: 4650. - Incore requires a per proc buffer size of: 1551. + Maximum number of 3-center 2e- integrals is: 5800. + This is reduced with Schwarz screening to: 4350. + Incore requires a per proc buffer size of: 2901. Minimum dble words available (all nodes) is: 52426532 - This is reduced (for later use) to: 52251324 - proc 0 Suggested buffer size is: 1551 - Max Suggested buffer size is: 1551 + This is reduced (for later use) to: 52251090 + proc 0 Suggested buffer size is: 2901 + Max Suggested buffer size is: 2901 no. integral batches is: 1000 - 0.002 MW buffer allocated for incore 3-center + 0.003 MW buffer allocated for incore 3-center 2e- integral storage on stack. - Time prior to 1st pass: 10.0 + Time prior to 1st pass: 1.2 + + #quartets = 1.560D+02 #integrals = 4.020D+02 #direct = 0.0% #cached =100.0% + + + Integral file = ./he2+.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = 58084 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + Grid_pts file = ./he2+.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 337750284 + Max. records in memory = 5 Max. recs in file = 309761 - Grid integrated density: 3.000025272733 + Grid integrated density: 2.999774146893 Requested integration accuracy: 0.10E-05 + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + Memory utilization after 1st SCF pass: Heap Space remaining (MW): 0.00 6 - Stack Space remaining (MW): 26.21 26211588 + Stack Space remaining (MW): 26.21 26210236 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0235205877 -6.85D+00 1.21D-03 3.66D-04 10.1 - 1.54D-03 7.61D-04 - Grid integrated density: 3.000046662405 + d= 0,ls=0.0,diis 1 -5.0235422419 -6.85D+00 1.22D-03 3.71D-04 1.3 + 1.54D-03 7.59D-04 + Grid integrated density: 2.999809604930 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -5.0238356569 -3.15D-04 3.34D-04 1.41D-05 10.3 - 2.44D-04 1.40D-05 - Grid integrated density: 3.000051800421 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -5.0238583821 -3.16D-04 3.34D-04 1.41D-05 1.3 + 2.46D-04 1.42D-05 + Grid integrated density: 2.999817637689 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -5.0238436605 -8.00D-06 3.72D-06 6.71D-09 10.3 - 1.02D-05 3.07D-08 - Grid integrated density: 3.000051985473 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -5.0238437549 -9.44D-08 8.86D-07 1.30D-10 10.4 - 4.56D-07 1.24D-10 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - Total DFT energy = -5.023843754889 - One electron energy = -8.744031108780 - Coulomb energy = 3.560034619475 - Exchange-Corr. energy = -1.664596400065 + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -5.0238666968 -8.31D-06 3.49D-06 6.10D-09 1.3 + 1.00D-05 2.94D-08 + Grid integrated density: 2.999817759725 + Requested integration accuracy: 0.10E-05 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -5.0238667050 -8.29D-09 8.85D-07 1.30D-10 1.3 + 4.49D-07 1.17D-10 + + + Total DFT energy = -5.023866705045 + One electron energy = -8.744065838439 + Coulomb energy = 3.560082225209 + Exchange-Corr. energy = -1.664632226297 Nuclear repulsion energy = 1.824749134482 - Numeric. integr. density = 3.000051985473 - - Total iterative time = 0.4s + Numeric. integr. density = 2.999817759725 + Total iterative time = 0.1s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 1.0 1.0 a2 0.0 0.0 b1 0.0 0.0 b2 1.0 0.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.465725D+00 Symmetry=a1 - MO Center= -1.7D-32, -8.1D-16, 3.0D-16, r^2= 5.5D-01 + MO Center= 0.0D+00, -4.5D-18, 4.8D-10, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.465227 1 He s 6 0.465227 2 He s - 2 0.239225 1 He s 7 0.239225 2 He s - - Vector 2 Occ=1.000000D+00 E=-1.202176D+00 Symmetry=b2 - MO Center= -1.1D-34, 7.3D-16, 1.7D-16, r^2= 6.6D-01 + 1 0.465255 1 He s 6 0.465255 2 He s + 2 0.239194 1 He s 7 0.239194 2 He s + + Vector 2 Occ=1.000000D+00 E=-1.202153D+00 Symmetry=b2 + MO Center= -2.9D-37, 3.6D-18, 5.2D-10, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.527572 1 He s 6 -0.527572 2 He s - 2 0.352667 1 He s 7 -0.352667 2 He s - - Vector 3 Occ=0.000000D+00 E= 5.995438D-01 Symmetry=a1 - MO Center= 4.3D-27, -4.9D-15, 4.0D-15, r^2= 1.2D+00 + 1 0.527529 1 He s 6 -0.527529 2 He s + 2 0.352724 1 He s 7 -0.352724 2 He s + + Vector 3 Occ=0.000000D+00 E= 5.997634D-01 Symmetry=a1 + MO Center= -1.7D-26, 5.7D-15, -2.3D-09, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.774578 1 He s 6 0.774578 2 He s - 2 -0.743365 1 He s 7 -0.743365 2 He s - 4 -0.172067 1 He py 9 0.172067 2 He py - - Vector 4 Occ=0.000000D+00 E= 6.151480D-01 Symmetry=b2 - MO Center= -8.3D-29, 4.5D-15, 1.3D-15, r^2= 1.5D+00 + 1 0.774359 1 He s 6 0.774359 2 He s + 2 -0.743299 1 He s 7 -0.743299 2 He s + 4 -0.172552 1 He py 9 0.172552 2 He py + + Vector 4 Occ=0.000000D+00 E= 6.150437D-01 Symmetry=b2 + MO Center= -4.9D-47, -5.6D-15, -6.1D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.169914 1 He s 7 -1.169914 2 He s - 1 -0.746120 1 He s 6 0.746120 2 He s - 4 0.066686 1 He py 9 0.066686 2 He py - - Vector 5 Occ=0.000000D+00 E= 8.201125D-01 Symmetry=a1 - MO Center= 1.6D-32, 1.8D-17, 4.9D-16, r^2= 6.1D-01 + 2 1.169979 1 He s 7 -1.169979 2 He s + 1 -0.746175 1 He s 6 0.746175 2 He s + 4 0.066562 1 He py 9 0.066562 2 He py + + Vector 5 Occ=0.000000D+00 E= 8.198467D-01 Symmetry=a1 + MO Center= -7.9D-27, -3.2D-17, -2.3D-10, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.595479 1 He py 9 -0.595479 2 He py - 1 0.240950 1 He s 6 0.240950 2 He s - 2 -0.094270 1 He s 7 -0.094270 2 He s - - Vector 6 Occ=0.000000D+00 E= 8.986845D-01 Symmetry=b1 - MO Center= -4.3D-27, 3.2D-18, 1.3D-45, r^2= 6.6D-01 + 4 0.595337 1 He py 9 -0.595337 2 He py + 1 0.241600 1 He s 6 0.241600 2 He s + 2 -0.094869 1 He s 7 -0.094869 2 He s + + Vector 6 Occ=0.000000D+00 E= 8.986081D-01 Symmetry=b1 + MO Center= 2.5D-26, 1.9D-17, 4.2D-52, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.677136 1 He px 8 0.677136 2 He px - - Vector 7 Occ=0.000000D+00 E= 8.986845D-01 Symmetry=a1 - MO Center= -6.3D-60, 2.1D-17, -4.8D-15, r^2= 6.6D-01 + + Vector 7 Occ=0.000000D+00 E= 8.986081D-01 Symmetry=a1 + MO Center= 1.1D-54, 1.9D-17, 2.1D-09, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.677136 1 He pz 10 0.677136 2 He pz - - Vector 8 Occ=0.000000D+00 E= 1.298493D+00 Symmetry=a2 - MO Center= 8.2D-29, 2.7D-17, 7.9D-71, r^2= 7.2D-01 + + Vector 8 Occ=0.000000D+00 E= 1.298374D+00 Symmetry=a2 + MO Center= 2.4D-37, -3.8D-18, 2.0D-82, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.741445 1 He px 8 -0.741445 2 He px - - Vector 9 Occ=0.000000D+00 E= 1.298493D+00 Symmetry=b2 - MO Center= 3.2D-73, 4.7D-19, -1.3D-15, r^2= 7.2D-01 + + Vector 9 Occ=0.000000D+00 E= 1.298374D+00 Symmetry=b2 + MO Center= 1.2D-36, 0.0D+00, 2.9D-10, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.741445 1 He pz 10 -0.741445 2 He pz - - Vector 10 Occ=0.000000D+00 E= 2.186522D+00 Symmetry=b2 - MO Center= 3.0D-36, 4.5D-17, -1.8D-16, r^2= 8.3D-01 + + Vector 10 Occ=0.000000D+00 E= 2.187084D+00 Symmetry=b2 + MO Center= -1.5D-52, -2.8D-16, -2.0D-10, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.982372 1 He py 9 0.982372 2 He py - 2 -0.693354 1 He s 7 0.693354 2 He s - 1 0.173742 1 He s 6 -0.173742 2 He s - - + 4 0.982380 1 He py 9 0.982380 2 He py + 2 -0.693216 1 He s 7 0.693216 2 He s + 1 0.173635 1 He s 6 -0.173635 2 He s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.303350D+00 Symmetry=a1 - MO Center= -2.2D-32, 1.5D-16, 1.3D-15, r^2= 5.6D-01 + + Vector 1 Occ=1.000000D+00 E=-1.303352D+00 Symmetry=a1 + MO Center= -1.4D-32, 2.5D-16, -2.6D-09, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.421558 1 He s 6 0.421558 2 He s - 2 0.275391 1 He s 7 0.275391 2 He s - 4 -0.034431 1 He py 9 0.034431 2 He py - - Vector 2 Occ=0.000000D+00 E=-9.255500D-01 Symmetry=b2 - MO Center= -9.7D-32, -3.2D-16, 8.4D-16, r^2= 7.1D-01 + 1 0.421603 1 He s 6 0.421603 2 He s + 2 0.275347 1 He s 7 0.275347 2 He s + 4 -0.034453 1 He py 9 0.034453 2 He py + + Vector 2 Occ=0.000000D+00 E=-9.255834D-01 Symmetry=b2 + MO Center= 1.0D-27, -3.7D-16, -2.3D-09, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.483658 1 He s 6 -0.483658 2 He s - 2 0.423669 1 He s 7 -0.423669 2 He s - - Vector 3 Occ=0.000000D+00 E= 6.870462D-01 Symmetry=a1 - MO Center= 9.1D-28, -2.0D-15, 1.0D-14, r^2= 1.2D+00 + 1 0.483582 1 He s 6 -0.483582 2 He s + 2 0.423766 1 He s 7 -0.423766 2 He s + + Vector 3 Occ=0.000000D+00 E= 6.872200D-01 Symmetry=a1 + MO Center= -1.1D-24, 9.5D-15, 4.8D-09, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.768709 1 He s 6 0.768709 2 He s - 2 -0.721378 1 He s 7 -0.721378 2 He s - 4 -0.225258 1 He py 9 0.225258 2 He py - - Vector 4 Occ=0.000000D+00 E= 7.077634D-01 Symmetry=b2 - MO Center= -2.0D-28, 2.3D-15, 3.2D-15, r^2= 1.4D+00 + 1 0.768192 1 He s 6 0.768192 2 He s + 2 -0.721169 1 He s 7 -0.721169 2 He s + 4 -0.226123 1 He py 9 0.226123 2 He py + + Vector 4 Occ=0.000000D+00 E= 7.075401D-01 Symmetry=b2 + MO Center= -7.8D-23, -9.4D-15, 1.3D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.151902 1 He s 7 -1.151902 2 He s - 1 -0.775122 1 He s 6 0.775122 2 He s - 4 0.061043 1 He py 9 0.061043 2 He py - - Vector 5 Occ=0.000000D+00 E= 8.934529D-01 Symmetry=a1 - MO Center= 5.3D-33, 2.1D-16, 2.4D-15, r^2= 6.1D-01 + 2 1.151887 1 He s 7 -1.151887 2 He s + 1 -0.775182 1 He s 6 0.775182 2 He s + 4 0.060999 1 He py 9 0.060999 2 He py + + Vector 5 Occ=0.000000D+00 E= 8.932125D-01 Symmetry=a1 + MO Center= -4.8D-26, -1.6D-16, -1.8D-09, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.576850 1 He py 9 -0.576850 2 He py - 1 0.325330 1 He s 6 0.325330 2 He s - 2 -0.149935 1 He s 7 -0.149935 2 He s - - Vector 6 Occ=0.000000D+00 E= 9.676607D-01 Symmetry=a1 - MO Center= -2.6D-45, 2.1D-17, -1.4D-14, r^2= 6.6D-01 + 4 0.576511 1 He py 9 -0.576511 2 He py + 1 0.326491 1 He s 6 0.326491 2 He s + 2 -0.151016 1 He s 7 -0.151016 2 He s + + Vector 6 Occ=0.000000D+00 E= 9.675524D-01 Symmetry=a1 + MO Center= 3.9D-42, -1.5D-17, -4.4D-10, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.677136 1 He pz 10 0.677136 2 He pz - - Vector 7 Occ=0.000000D+00 E= 9.676607D-01 Symmetry=b1 - MO Center= -9.1D-28, 8.4D-17, 2.0D-46, r^2= 6.6D-01 + + Vector 7 Occ=0.000000D+00 E= 9.675524D-01 Symmetry=b1 + MO Center= 1.2D-24, 1.9D-17, -2.7D-41, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.677136 1 He px 8 0.677136 2 He px - - Vector 8 Occ=0.000000D+00 E= 1.382411D+00 Symmetry=b2 - MO Center= 6.7D-69, 4.7D-19, -3.5D-15, r^2= 7.2D-01 + + Vector 8 Occ=0.000000D+00 E= 1.382276D+00 Symmetry=b2 + MO Center= -1.1D-55, 1.8D-17, -1.5D-10, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.741445 1 He pz 10 -0.741445 2 He pz - - Vector 9 Occ=0.000000D+00 E= 1.382411D+00 Symmetry=a2 - MO Center= 2.0D-28, -8.4D-17, 1.4D-69, r^2= 7.2D-01 + + Vector 9 Occ=0.000000D+00 E= 1.382276D+00 Symmetry=a2 + MO Center= 7.8D-23, 0.0D+00, 8.8D-53, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.741445 1 He px 8 -0.741445 2 He px - - Vector 10 Occ=0.000000D+00 E= 2.266722D+00 Symmetry=b2 - MO Center= 1.8D-35, -1.7D-17, -5.2D-16, r^2= 8.3D-01 + + Vector 10 Occ=0.000000D+00 E= 2.267315D+00 Symmetry=b2 + MO Center= -1.5D-36, 2.2D-16, 1.1D-09, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.982797 1 He py 9 0.982797 2 He py - 2 -0.683696 1 He s 7 0.683696 2 He s - 1 0.174565 1 He s 6 -0.174565 2 He s - + 4 0.982799 1 He py 9 0.982799 2 He py + 2 -0.683661 1 He s 7 0.683661 2 He s + 1 0.174513 1 He s 6 -0.174513 2 He s + alpha - beta orbital overlaps ----------------------------- @@ -3612,7 +3880,7 @@ XC pbe96 Expectation value of S2: -------------------------- = 0.7532 (Exact = 0.7500) - + center of mass -------------- @@ -3623,26 +3891,29 @@ XC pbe96 9.616695067604 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 9.616695067604 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -2.000000 -1.000000 4.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 -0.000000 0.000000 -0.000000 0.000000 - 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - - 2 2 0 0 -0.974837 -0.608897 -0.365940 0.000000 + 1 0 0 1 0.000000 -0.000000 0.000000 0.000000 + + 2 2 0 0 -0.974789 -0.608900 -0.365889 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 0.434580 -3.093222 -1.277422 4.805224 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -0.974837 -0.608897 -0.365940 0.000000 + 2 0 2 0 0.434622 -3.093276 -1.277327 4.805224 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -0.974789 -0.608900 -0.365889 0.000000 + + Parallel integral file used 2 records with 0 large values + General Information ------------------- SCF calculation type: DFT @@ -3658,15 +3929,15 @@ XC pbe96 AO basis - number of functions: 10 number of shells: 6 A Charge density fitting basis will be used. - CD basis - number of functions: 62 + CD basis - number of functions: 58 number of shells: 30 An Exch-Corr fitting basis will be used. - XC basis - number of functions: 62 + XC basis - number of functions: 58 number of shells: 30 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 @@ -3675,7 +3946,7 @@ XC pbe96 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 @@ -3687,7 +3958,7 @@ XC pbe96 Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3702,7 +3973,7 @@ XC pbe96 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -3713,15 +3984,15 @@ XC pbe96 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F - - + + NWChem DFT Gradient Module -------------------------- - - + + XC b3lyp - - + + charge = 1.00 wavefunction = open shell @@ -3733,37 +4004,37 @@ XC pbe96 atom coordinates gradient x y z x y z - 1 he 0.000000 1.096041 0.000000 0.000000 0.002728 0.000000 - 2 he 0.000000 -1.096041 0.000000 0.000000 -0.002728 0.000000 - + 1 he 0.000000 1.096041 0.000000 0.000000 0.002703 0.000000 + 2 he 0.000000 -1.096041 0.000000 0.000000 -0.002703 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.02 | + | WALL | 0.00 | 0.00 | ---------------------------------------- - Task times cpu: 0.3s wall: 0.8s - - + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - + + XC BOP ------ - + NWChem DFT Module ----------------- - - + + XC BOP + + - - - Summary of "ao basis" -> "ao basis" (cartesian) + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- @@ -3772,14 +4043,14 @@ XC pbe96 Symmetry analysis of basis -------------------------- - + a1 4 a2 1 b1 1 b2 4 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3795,21 +4066,21 @@ XC pbe96 AO basis - number of functions: 10 number of shells: 6 A Charge density fitting basis will be used. - CD basis - number of functions: 62 + CD basis - number of functions: 58 number of shells: 30 An Exch-Corr fitting basis will be used. - XC basis - number of functions: 62 + XC basis - number of functions: 58 number of shells: 30 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- BOP Method XC Functional Becke 1988 Exchange Functional 1.000 OP_Becke88 Correlation Potential 1.000 - + Grid Information ---------------- Grid used for XC integration: medium @@ -3821,7 +4092,7 @@ XC pbe96 Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3836,7 +4107,7 @@ XC pbe96 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -3850,244 +4121,276 @@ XC pbe96 XC b3lyp - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 b2 5 a1 6 b1 7 a1 8 a2 9 b2 10 b2 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 b2 5 a1 6 a1 7 b1 8 b2 9 a2 10 b2 - - Time after variat. SCF: 11.2 - + + Time after variat. SCF: 1.4 + 3 Center 2 Electron Integral Information ---------------------------------------- - Maximum number of 3-center 2e- integrals is: 6200. - This is reduced with Schwarz screening to: 4650. - Incore requires a per proc buffer size of: 1551. + Maximum number of 3-center 2e- integrals is: 5800. + This is reduced with Schwarz screening to: 4350. + Incore requires a per proc buffer size of: 2901. Minimum dble words available (all nodes) is: 52426532 - This is reduced (for later use) to: 52251324 - proc 0 Suggested buffer size is: 1551 - Max Suggested buffer size is: 1551 + This is reduced (for later use) to: 52251090 + proc 0 Suggested buffer size is: 2901 + Max Suggested buffer size is: 2901 no. integral batches is: 1000 - 0.002 MW buffer allocated for incore 3-center + 0.003 MW buffer allocated for incore 3-center 2e- integral storage on stack. - Time prior to 1st pass: 11.2 - Grid integrated density: 3.000051974675 + Time prior to 1st pass: 1.4 + Grid integrated density: 2.999817785046 Requested integration accuracy: 0.10E-05 + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.21 26212270 - Stack Space remaining (MW): 26.21 26211588 + Heap Space remaining (MW): 26.21 26212268 + Stack Space remaining (MW): 26.21 26210236 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0302011704 -6.85D+00 6.14D-04 8.80D-05 11.4 - 2.13D-03 1.49D-03 - Grid integrated density: 3.000040672523 + d= 0,ls=0.0,diis 1 -5.0302429240 -6.85D+00 6.03D-04 8.70D-05 1.4 + 2.13D-03 1.48D-03 + Grid integrated density: 2.999800618545 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -5.0305936147 -3.92D-04 4.46D-04 3.03D-05 11.5 - 3.19D-05 1.06D-06 - Grid integrated density: 3.000036660487 + d= 0,ls=0.0,diis 2 -5.0306337361 -3.91D-04 4.45D-04 3.01D-05 1.4 + 3.18D-05 1.06D-06 + Grid integrated density: 2.999795038988 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -5.0306014482 -7.83D-06 1.94D-05 1.35D-07 11.9 - 4.60D-05 6.08D-07 - Grid integrated density: 3.000036512777 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -5.0306017695 -3.21D-07 1.87D-06 1.02D-09 12.0 - 7.51D-07 5.71D-10 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - Total DFT energy = -5.030601769494 - One electron energy = -8.750137936566 - Coulomb energy = 3.572014801323 - Exchange-Corr. energy = -1.677227768732 + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -5.0306413117 -7.58D-06 1.94D-05 1.35D-07 1.4 + 4.59D-05 6.05D-07 + Grid integrated density: 2.999794590428 + Requested integration accuracy: 0.10E-05 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -5.0306414908 -1.79D-07 1.86D-06 1.01D-09 1.4 + 7.50D-07 5.69D-10 + + + Total DFT energy = -5.030641490799 + One electron energy = -8.750144087050 + Coulomb energy = 3.571994394687 + Exchange-Corr. energy = -1.677240932919 Nuclear repulsion energy = 1.824749134482 - Numeric. integr. density = 3.000036512777 - - Total iterative time = 0.7s + Numeric. integr. density = 2.999794590428 + Total iterative time = 0.1s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 1.0 1.0 a2 0.0 0.0 b1 0.0 0.0 b2 1.0 0.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.364618D+00 Symmetry=a1 - MO Center= 0.0D+00, 7.1D-18, 1.2D-13, r^2= 5.5D-01 + + Vector 1 Occ=1.000000D+00 E=-1.364642D+00 Symmetry=a1 + MO Center= 4.1D-33, -1.3D-15, -7.2D-14, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.464806 1 He s 6 0.464806 2 He s - 2 0.239303 1 He s 7 0.239303 2 He s - - Vector 2 Occ=1.000000D+00 E=-1.109200D+00 Symmetry=b2 - MO Center= -8.4D-31, 2.2D-17, 1.2D-13, r^2= 6.6D-01 + 1 0.464825 1 He s 6 0.464825 2 He s + 2 0.239280 1 He s 7 0.239280 2 He s + + Vector 2 Occ=1.000000D+00 E=-1.109210D+00 Symmetry=b2 + MO Center= -6.9D-56, 1.0D-15, -6.4D-14, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.527808 1 He s 6 -0.527808 2 He s - 2 0.351842 1 He s 7 -0.351842 2 He s - - Vector 3 Occ=0.000000D+00 E= 5.622326D-01 Symmetry=a1 - MO Center= 4.6D-27, -9.1D-15, -2.0D-13, r^2= 1.2D+00 + 1 0.527733 1 He s 6 -0.527733 2 He s + 2 0.351949 1 He s 7 -0.351949 2 He s + + Vector 3 Occ=0.000000D+00 E= 5.622958D-01 Symmetry=a1 + MO Center= -3.6D-27, 3.7D-15, -5.7D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.773505 1 He s 6 0.773505 2 He s - 2 -0.743027 1 He s 7 -0.743027 2 He s - 4 -0.174463 1 He py 9 0.174463 2 He py - - Vector 4 Occ=0.000000D+00 E= 5.789551D-01 Symmetry=b2 - MO Center= -2.9D-26, 9.2D-15, -5.5D-14, r^2= 1.5D+00 + 1 0.773244 1 He s 6 0.773244 2 He s + 2 -0.742940 1 He s 7 -0.742940 2 He s + 4 -0.175052 1 He py 9 0.175052 2 He py + + Vector 4 Occ=0.000000D+00 E= 5.786066D-01 Symmetry=b2 + MO Center= -1.7D-26, -3.5D-15, -1.9D-14, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.166287 1 He s 7 -1.166287 2 He s - 1 -0.745167 1 He s 6 0.745167 2 He s - 4 0.071834 1 He py 9 0.071834 2 He py - - Vector 5 Occ=0.000000D+00 E= 7.696560D-01 Symmetry=a1 - MO Center= 6.5D-27, -2.0D-17, -7.9D-14, r^2= 6.1D-01 + 2 1.166389 1 He s 7 -1.166389 2 He s + 1 -0.745258 1 He s 6 0.745258 2 He s + 4 0.071636 1 He py 9 0.071636 2 He py + + Vector 5 Occ=0.000000D+00 E= 7.693530D-01 Symmetry=a1 + MO Center= 7.0D-28, -3.0D-17, -6.7D-16, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.594726 1 He py 9 -0.594726 2 He py - 1 0.245172 1 He s 6 0.245172 2 He s - 2 -0.096703 1 He s 7 -0.096703 2 He s - - Vector 6 Occ=0.000000D+00 E= 8.463439D-01 Symmetry=a1 - MO Center= -2.3D-46, -8.7D-18, 1.6D-13, r^2= 6.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.677136 1 He pz 10 0.677136 2 He pz - - Vector 7 Occ=0.000000D+00 E= 8.463439D-01 Symmetry=b1 - MO Center= -1.1D-26, -3.6D-16, -4.6D-37, r^2= 6.6D-01 + 4 0.594552 1 He py 9 -0.594552 2 He py + 1 0.245957 1 He s 6 0.245957 2 He s + 2 -0.097431 1 He s 7 -0.097431 2 He s + + Vector 6 Occ=0.000000D+00 E= 8.462819D-01 Symmetry=b1 + MO Center= 5.1D-23, -9.2D-17, 2.0D-32, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.677136 1 He px 8 0.677136 2 He px - - Vector 8 Occ=0.000000D+00 E= 1.241612D+00 Symmetry=b2 - MO Center= 3.6D-47, 4.7D-19, -6.3D-14, r^2= 7.2D-01 + + Vector 7 Occ=0.000000D+00 E= 8.462819D-01 Symmetry=a1 + MO Center= -5.1D-23, 1.9D-17, 1.3D-13, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.741445 1 He pz 10 -0.741445 2 He pz - - Vector 9 Occ=0.000000D+00 E= 1.241612D+00 Symmetry=a2 - MO Center= 2.9D-26, 3.9D-16, 2.5D-62, r^2= 7.2D-01 + 5 0.677136 1 He pz 10 0.677136 2 He pz + + Vector 8 Occ=0.000000D+00 E= 1.241503D+00 Symmetry=a2 + MO Center= 1.7D-26, -3.8D-18, 4.8D-62, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.741445 1 He px 8 -0.741445 2 He px - - Vector 10 Occ=0.000000D+00 E= 2.125244D+00 Symmetry=b2 - MO Center= -2.9D-33, -6.4D-17, -2.6D-15, r^2= 8.3D-01 + + Vector 9 Occ=0.000000D+00 E= 1.241503D+00 Symmetry=b2 + MO Center= -2.1D-50, 0.0D+00, 7.1D-14, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.981994 1 He py 9 0.981994 2 He py - 2 -0.699854 1 He s 7 0.699854 2 He s - 1 0.177080 1 He s 6 -0.177080 2 He s - - + 5 0.741445 1 He pz 10 -0.741445 2 He pz + + Vector 10 Occ=0.000000D+00 E= 2.125873D+00 Symmetry=b2 + MO Center= 1.9D-34, -1.1D-16, 1.2D-14, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.982008 1 He py 9 0.982008 2 He py + 2 -0.699630 1 He s 7 0.699630 2 He s + 1 0.176918 1 He s 6 -0.176918 2 He s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.257046D+00 Symmetry=a1 - MO Center= -3.6D-32, -1.8D-16, -4.6D-13, r^2= 5.6D-01 + + Vector 1 Occ=1.000000D+00 E=-1.257078D+00 Symmetry=a1 + MO Center= -1.2D-32, 7.4D-17, 1.9D-13, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.432584 1 He s 6 0.432584 2 He s - 2 0.266495 1 He s 7 0.266495 2 He s - 4 -0.031101 1 He py 9 0.031101 2 He py - - Vector 2 Occ=0.000000D+00 E=-9.767870D-01 Symmetry=b2 - MO Center= 1.7D-30, 3.1D-16, -4.1D-13, r^2= 6.9D-01 + 1 0.432612 1 He s 6 0.432612 2 He s + 2 0.266462 1 He s 7 0.266462 2 He s + 4 -0.031140 1 He py 9 0.031140 2 He py + + Vector 2 Occ=0.000000D+00 E=-9.768090D-01 Symmetry=b2 + MO Center= 7.0D-30, -2.8D-17, 1.7D-13, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.498548 1 He s 6 -0.498548 2 He s - 2 0.400351 1 He s 7 -0.400351 2 He s - - Vector 3 Occ=0.000000D+00 E= 6.413358D-01 Symmetry=a1 - MO Center= -7.4D-27, 1.2D-14, -4.4D-13, r^2= 1.2D+00 + 1 0.498467 1 He s 6 -0.498467 2 He s + 2 0.400466 1 He s 7 -0.400466 2 He s + + Vector 3 Occ=0.000000D+00 E= 6.413694D-01 Symmetry=a1 + MO Center= 1.2D-36, 8.0D-17, 7.0D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.773354 1 He s 6 0.773354 2 He s - 2 -0.728294 1 He s 7 -0.728294 2 He s - 4 -0.208020 1 He py 9 0.208020 2 He py - - Vector 4 Occ=0.000000D+00 E= 6.614775D-01 Symmetry=b2 - MO Center= -3.5D-29, -1.2D-14, -1.1D-13, r^2= 1.4D+00 + 1 0.772967 1 He s 6 0.772967 2 He s + 2 -0.728149 1 He s 7 -0.728149 2 He s + 4 -0.208725 1 He py 9 0.208725 2 He py + + Vector 4 Occ=0.000000D+00 E= 6.611440D-01 Symmetry=b2 + MO Center= -1.4D-25, 1.4D-16, 8.6D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.155195 1 He s 7 -1.155195 2 He s - 1 -0.764752 1 He s 6 0.764752 2 He s - 4 0.067546 1 He py 9 0.067546 2 He py - - Vector 5 Occ=0.000000D+00 E= 8.272682D-01 Symmetry=a1 - MO Center= 1.3D-27, 1.2D-16, -3.2D-14, r^2= 6.1D-01 + 2 1.155305 1 He s 7 -1.155305 2 He s + 1 -0.764846 1 He s 6 0.764846 2 He s + 4 0.067325 1 He py 9 0.067325 2 He py + + Vector 5 Occ=0.000000D+00 E= 8.269808D-01 Symmetry=a1 + MO Center= 6.4D-28, -6.4D-17, 6.7D-15, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.583476 1 He py 9 -0.583476 2 He py - 1 0.298763 1 He s 6 0.298763 2 He s - 2 -0.131433 1 He s 7 -0.131433 2 He s - - Vector 6 Occ=0.000000D+00 E= 9.076800D-01 Symmetry=b1 - MO Center= 8.8D-25, -1.1D-15, -1.1D-34, r^2= 6.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.677136 1 He px 8 0.677136 2 He px - - Vector 7 Occ=0.000000D+00 E= 9.076800D-01 Symmetry=a1 - MO Center= -8.7D-25, 1.0D-16, 9.3D-13, r^2= 6.6D-01 + 4 0.583221 1 He py 9 -0.583221 2 He py + 1 0.299721 1 He s 6 0.299721 2 He s + 2 -0.132303 1 He s 7 -0.132303 2 He s + + Vector 6 Occ=0.000000D+00 E= 9.076200D-01 Symmetry=a1 + MO Center= -2.4D-21, -3.7D-17, -2.7D-13, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.677136 1 He pz 10 0.677136 2 He pz - - Vector 8 Occ=0.000000D+00 E= 1.314175D+00 Symmetry=a2 - MO Center= 3.6D-29, 1.2D-15, -1.0D-62, r^2= 7.2D-01 + + Vector 7 Occ=0.000000D+00 E= 9.076200D-01 Symmetry=b1 + MO Center= 2.4D-21, 7.8D-17, -2.2D-29, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.741445 1 He px 8 -0.741445 2 He px - - Vector 9 Occ=0.000000D+00 E= 1.314175D+00 Symmetry=b2 - MO Center= 3.9D-39, -2.0D-16, 4.4D-13, r^2= 7.2D-01 + 3 0.677136 1 He px 8 0.677136 2 He px + + Vector 8 Occ=0.000000D+00 E= 1.314062D+00 Symmetry=b2 + MO Center= -6.8D-50, -3.8D-18, -1.5D-13, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.741445 1 He pz 10 -0.741445 2 He pz - - Vector 10 Occ=0.000000D+00 E= 2.197275D+00 Symmetry=b2 - MO Center= 5.9D-35, 7.0D-17, 7.9D-14, r^2= 8.3D-01 + + Vector 9 Occ=0.000000D+00 E= 1.314062D+00 Symmetry=a2 + MO Center= 1.4D-25, -1.7D-16, -1.4D-60, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.982363 1 He py 9 0.982363 2 He py - 2 -0.692141 1 He s 7 0.692141 2 He s - 1 0.178375 1 He s 6 -0.178375 2 He s - + 3 0.741445 1 He px 8 -0.741445 2 He px + + Vector 10 Occ=0.000000D+00 E= 2.197938D+00 Symmetry=b2 + MO Center= -9.6D-35, -1.1D-16, -3.1D-14, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.982377 1 He py 9 0.982377 2 He py + 2 -0.691890 1 He s 7 0.691890 2 He s + 1 0.178195 1 He s 6 -0.178195 2 He s + alpha - beta orbital overlaps ----------------------------- @@ -4102,7 +4405,7 @@ XC b3lyp Expectation value of S2: -------------------------- = 0.7517 (Exact = 0.7500) - + center of mass -------------- @@ -4113,26 +4416,26 @@ XC b3lyp 9.616695067604 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 9.616695067604 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -2.000000 -1.000000 4.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 0.000000 -0.000000 0.000000 0.000000 - - 2 2 0 0 -0.963954 -0.608679 -0.355275 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 0.000000 -0.000000 0.000000 + + 2 2 0 0 -0.963958 -0.608720 -0.355238 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 0.430674 -3.089917 -1.284633 4.805224 - 2 0 1 1 0.000000 -0.000000 0.000000 0.000000 - 2 0 0 2 -0.963954 -0.608679 -0.355275 0.000000 - - + 2 0 2 0 0.430681 -3.090059 -1.284484 4.805224 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -0.963958 -0.608720 -0.355238 0.000000 + + General Information ------------------- SCF calculation type: DFT @@ -4148,21 +4451,21 @@ XC b3lyp AO basis - number of functions: 10 number of shells: 6 A Charge density fitting basis will be used. - CD basis - number of functions: 62 + CD basis - number of functions: 58 number of shells: 30 An Exch-Corr fitting basis will be used. - XC basis - number of functions: 62 + XC basis - number of functions: 58 number of shells: 30 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- BOP Method XC Functional Becke 1988 Exchange Functional 1.000 OP_Becke88 Correlation Potential 1.000 - + Grid Information ---------------- Grid used for XC integration: medium @@ -4174,7 +4477,7 @@ XC b3lyp Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -4189,7 +4492,7 @@ XC b3lyp dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -4200,15 +4503,15 @@ XC b3lyp int_init: cando_txs set to always be F intd_init: cando_txs set to always be F - - + + NWChem DFT Gradient Module -------------------------- - - + + XC BOP - - + + charge = 1.00 wavefunction = open shell @@ -4220,9 +4523,9 @@ XC b3lyp atom coordinates gradient x y z x y z - 1 he 0.000000 1.096041 0.000000 0.000000 -0.007527 0.000000 - 2 he 0.000000 -1.096041 0.000000 0.000000 0.007527 0.000000 - + 1 he 0.000000 1.096041 0.000000 0.000000 -0.007554 0.000000 + 2 he 0.000000 -1.096041 0.000000 0.000000 0.007554 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- @@ -4231,13 +4534,13 @@ XC b3lyp | WALL | 0.00 | 0.00 | ---------------------------------------- - Task times cpu: 0.6s wall: 1.6s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -4253,16 +4556,16 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 29 62 current total bytes 0 0 - maximum total bytes 268846008 22510264 - maximum total K-bytes 268847 22511 - maximum total M-bytes 269 23 - - + maximum total bytes 270517384 22510312 + maximum total K-bytes 270518 22511 + maximum total M-bytes 271 23 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, @@ -4288,15 +4591,15 @@ MA usage statistics: "NWChem: Past, present, and future J. Chem. Phys. 152, 184102 (2020) doi:10.1063/5.0004997 - + AUTHORS ------- E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, - H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, - S. Hirata, M. T. Hackler, Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, 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. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, @@ -4311,4 +4614,4 @@ MA usage statistics: K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 4.3s wall: 12.2s + Total times cpu: 1.5s wall: 1.5s