diff --git a/QA/tests/dft_he2+/dft_he2+.out b/QA/tests/dft_he2+/dft_he2+.out index 8775e42d59..941963b8e0 100644 --- a/QA/tests/dft_he2+/dft_he2+.out +++ b/QA/tests/dft_he2+/dft_he2+.out @@ -1,4 +1,4 @@ - argument 1 = dft_he2+.nw + argument 1 = /home/edo/park/nwchem.git/QA/tests/dft_he2+/dft_he2+.nw @@ -7,9 +7,6 @@ echo title "he2+ hcth functional" -memory 128 mb -#memory global 73 mb stack 20 mb heap 5 mb - start he2+ geometry units angstrom print @@ -102,7 +99,7 @@ task dft gradient - Northwest Computational Chemistry Package (NWChem) 6.0 + Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ @@ -110,7 +107,7 @@ task dft gradient Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2010 + Copyright (c) 1994-2015 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -135,29 +132,31 @@ task dft gradient Job information --------------- - hostname = arcen - program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem - date = Mon Oct 25 15:21:02 2010 + hostname = lagrange + program = /home/edo/park/nwchem.git/bin/LINUX64/nwchem + date = Sun Nov 19 10:39:54 2017 - compiled = Mon_Oct_25_14:31:37_2010 - source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev - nwchem branch = Development - input = dft_he2+.nw - prefix = he2+. - data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/he2+.db - status = startup - nproc = 4 - time left = -1s + compiled = Sun_Nov_19_10:35:16_2017 + source = /home/edo/park/nwchem.git + nwchem branch = Development + nwchem revision = N/A + ga revision = N/A + input = /home/edo/park/nwchem.git/QA/tests/dft_he2+/dft_he2+.nw + prefix = he2+. + data base = ./he2+.db + status = startup + nproc = 2 + time left = -1s Memory information ------------------ - heap = 4194305 doubles = 32.0 Mbytes - stack = 4194305 doubles = 32.0 Mbytes - global = 8388608 doubles = 64.0 Mbytes (distinct from heap & stack) - total = 16777218 doubles = 128.0 Mbytes + heap = 13107200 doubles = 100.0 Mbytes + stack = 13107197 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428797 doubles = 400.0 Mbytes verify = yes hardfail = no @@ -165,8 +164,8 @@ task dft gradient Directory information --------------------- - 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir - 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 permanent = . + 0 scratch = . @@ -219,9 +218,6 @@ task dft gradient 1 - library name resolved from: .nwchemrc - library file name is: - Basis "ao basis" -> "" (cartesian) ----- he (Helium) @@ -247,9 +243,6 @@ task dft gradient he modified:DZVP (DFT Orbital) 3 5 2s1p - library name resolved from: .nwchemrc - library file name is: - Basis "cd basis" -> "" (cartesian) ----- he (Helium) @@ -285,6 +278,23 @@ task dft gradient he2+ hcth functional + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + he modified:DZVP (DFT Orbital) 3 5 2s1p + + + Symmetry analysis of basis + -------------------------- + + a1 4 + a2 1 + b1 1 + b2 4 + Caching 1-el integrals itol2e modified to match energy convergence criterion. @@ -308,9 +318,9 @@ task dft gradient A Charge density fitting basis will be used. CD basis - number of functions: 26 number of shells: 12 - Convergence on energy requested: 1.00D-10 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-10 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -335,7 +345,7 @@ task dft gradient Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -347,11 +357,11 @@ task dft gradient Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-13 + Density screening/tol_rho: 1.00D-13 AO Gaussian exp screening on grid/accAOfunc: 23 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-11 + Schwarz screening/accCoul: 1.00D-11 Superposition of Atomic Density Guess @@ -375,11 +385,11 @@ task dft gradient ------------------------------------------------------- - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Numbering of irreducible representations: @@ -395,11 +405,11 @@ task dft gradient ------------------------------------------------------ - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Numbering of irreducible representations: @@ -410,281 +420,229 @@ task dft gradient 1 a1 2 b2 3 b1 4 a1 5 a1 6 b2 7 a2 8 b2 9 a1 10 b2 - Time after variat. SCF: 0.0 + Time after variat. SCF: 0.1 3 Center 2 Electron Integral Information ---------------------------------------- Maximum number of 3-center 2e- integrals is: 2600. - This is reduced with Schwarz screening to: 1586. - Incore requires a per proc buffer size of: 5429. - The minimum integral buffer size is: 234 - Minimum dble words available (all nodes) is: 8387012 - This is reduced (for later use) to: 8229278 - Suggested buffer size is: 5429 + This is reduced with Schwarz screening to: 1950. + Incore requires a per proc buffer size of: 1301. + Minimum dble words available (all nodes) is: 26212708 + This is reduced (for later use) to: 26054624 + proc 0 Suggested buffer size is: 1301 + Max Suggested buffer size is: 1301 + no. integral batches is: 1000 - 0.005 MW buffer allocated for incore 3-center + 0.001 MW buffer allocated for incore 3-center 2e- integral storage on stack. - The percent of 3c 2e- integrals held in-core is: 100.00 + Time prior to 1st pass: 0.1 - Time prior to 1st pass: 0.0 - - Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/he2+.gridpts.0 + Grid_pts file = ./he2+.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 111204 - - - !! 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 - - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + Max. records in memory = 5 Max. recs in file = 487191 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 4.16 4155916 - Stack Space remaining (MW): 4.19 4188646 + Heap Space remaining (MW): 13.04 13044104 + Stack Space remaining (MW): 13.10 13104636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0318636330 -6.86D+00 3.41D-02 2.64D-02 0.1 - 3.73D-03 1.44D-03 + d= 0,ls=0.0,diis 1 -5.0324812593 -6.86D+00 3.49D-02 2.52D-02 0.1 + 3.35D-03 1.13D-03 + d= 0,ls=0.0,diis 2 -5.0401915941 -7.71D-03 2.39D-03 2.80D-04 0.2 + 1.64D-03 3.46D-04 + d= 0,ls=0.0,diis 3 -5.0403830142 -1.91D-04 2.95D-04 1.63D-06 0.2 + 2.81D-05 4.70D-08 - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 2 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 - - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -5.0400934069 -8.23D-03 2.14D-03 4.15D-04 0.1 - 1.96D-03 5.12D-04 - - !! 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 - - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 3 -5.0403832218 -2.90D-04 5.17D-04 1.42D-06 0.2 - 8.24D-05 4.61D-07 + d= 0,ls=0.0,diis 4 -5.0403835616 -5.47D-07 8.22D-07 2.32D-11 0.2 + 2.20D-07 8.19D-12 !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - - !! 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 -5.0403838729 -6.51D-07 1.70D-05 2.61D-09 0.2 - 5.16D-06 3.33D-09 - - !! 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 5 -5.0403835616 -9.21D-12 1.37D-08 1.08D-15 0.2 + 3.31D-09 1.37D-15 - !! 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 5 -5.0403838749 -2.01D-09 6.54D-07 3.51D-12 0.2 - 1.59D-07 3.18D-12 - - !! 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 6 -5.0403838749 1.47D-12 8.37D-09 4.71D-16 0.3 - 2.60D-09 7.68D-16 - - - Total DFT energy = -5.040383874898 - One electron energy = -8.751367171000 - Coulomb energy = 3.570165694793 - Exchange-Corr. energy = -1.683931533173 + Total DFT energy = -5.040383561567 + One electron energy = -8.751365780154 + Coulomb energy = 3.570163288906 + Exchange-Corr. energy = -1.683930204801 Nuclear repulsion energy = 1.824749134482 - Numeric. integr. density = 2.999999845579 + Numeric. integr. density = 2.999999845580 - Total iterative time = 0.2s + 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=-1.373582D+00 Symmetry=a1 - MO Center= -2.5D-25, -7.6D-16, 3.9D-18, r^2= 5.5D-01 + MO Center= 1.5D-27, -1.2D-16, 1.1D-15, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.601389 2 He s 1 -0.601389 1 He s + 1 0.601389 1 He s 6 0.601389 2 He s + 2 0.064647 1 He s 7 0.064647 2 He s - Vector 2 Occ=1.000000D+00 E=-1.118795D+00 Symmetry=b2 - MO Center= -2.0D-17, 7.3D-16, 4.7D-18, r^2= 6.5D-01 + Vector 2 Occ=1.000000D+00 E=-1.118796D+00 Symmetry=b2 + MO Center= -3.2D-23, -8.4D-18, 7.6D-16, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.696184 1 He s 6 -0.696184 2 He s + 2 0.147031 1 He s 7 -0.147031 2 He s - Vector 3 Occ=0.000000D+00 E=-1.637447D-01 Symmetry=a1 - MO Center= -1.4D-60, 0.0D+00, 1.3D-16, r^2= 2.1D+00 + Vector 3 Occ=0.000000D+00 E=-1.637941D-01 Symmetry=a1 + MO Center= -1.4D-50, 0.0D+00, 1.0D-14, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.551445 1 He pz 10 0.551445 2 He pz - Vector 4 Occ=0.000000D+00 E=-1.637447D-01 Symmetry=b1 - MO Center= 2.5D-25, 1.6D-51, 1.5D-66, r^2= 2.1D+00 + Vector 4 Occ=0.000000D+00 E=-1.637941D-01 Symmetry=b1 + MO Center= -1.5D-27, 2.3D-40, 2.7D-51, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.551445 1 He px 8 0.551445 2 He px - Vector 5 Occ=0.000000D+00 E=-4.899625D-02 Symmetry=a1 - MO Center= 1.9D-42, -1.7D-32, -2.3D-16, r^2= 3.1D+00 + Vector 5 Occ=0.000000D+00 E=-4.905715D-02 Symmetry=a1 + MO Center= 4.2D-38, -1.2D-14, -3.9D-15, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.682720 1 He py 9 -0.682720 2 He py - 7 0.635008 2 He s 2 0.635008 1 He s - 1 -0.274397 1 He s 6 -0.274397 2 He s + 4 0.682762 1 He py 9 -0.682762 2 He py + 2 0.634970 1 He s 7 0.634970 2 He s + 1 -0.274343 1 He s 6 -0.274343 2 He s - Vector 6 Occ=0.000000D+00 E=-2.371666D-02 Symmetry=b2 - MO Center= -4.0D-17, -2.2D-16, -1.2D-15, r^2= 3.5D+00 + Vector 6 Occ=0.000000D+00 E=-2.381552D-02 Symmetry=b2 + MO Center= -3.8D-38, 1.3D-14, -6.6D-17, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 -1.675072 1 He s 7 1.675072 2 He s - 4 1.624416 1 He py 9 1.624416 2 He py - 6 0.327727 2 He s 1 -0.327727 1 He s + 2 1.675959 1 He s 7 -1.675959 2 He s + 4 -1.624851 1 He py 9 -1.624851 2 He py + 1 0.327631 1 He s 6 -0.327631 2 He s - Vector 7 Occ=0.000000D+00 E= 7.395293D-02 Symmetry=a2 - MO Center= 5.9D-17, -1.4D-33, -2.7D-48, r^2= 2.9D+00 + Vector 7 Occ=0.000000D+00 E= 7.384174D-02 Symmetry=b2 + MO Center= 8.1D-66, 0.0D+00, 5.8D-15, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.185520 1 He pz 10 -1.185520 2 He pz + + Vector 8 Occ=0.000000D+00 E= 7.384174D-02 Symmetry=a2 + MO Center= 3.2D-23, -1.1D-46, 4.4D-60, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.185520 1 He px 8 -1.185520 2 He px - Vector 8 Occ=0.000000D+00 E= 7.395293D-02 Symmetry=b2 - MO Center= -1.1D-63, 0.0D+00, 1.7D-15, r^2= 2.9D+00 + Vector 9 Occ=0.000000D+00 E= 1.808215D-01 Symmetry=a1 + MO Center= -2.5D-50, -3.2D-15, -7.3D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -1.185520 1 He pz 10 1.185520 2 He pz + 1 0.685191 1 He s 6 0.685191 2 He s + 4 0.525577 1 He py 9 -0.525577 2 He py + 2 -0.481482 1 He s 7 -0.481482 2 He s - Vector 9 Occ=0.000000D+00 E= 1.808341D-01 Symmetry=a1 - MO Center= -1.3D-32, -2.1D-15, 8.9D-17, r^2= 1.4D+00 + Vector 10 Occ=0.000000D+00 E= 6.145825D-01 Symmetry=b2 + MO Center= 1.7D-34, 3.3D-15, -6.5D-15, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.685169 2 He s 1 -0.685169 1 He s - 9 0.525631 2 He py 4 -0.525631 1 He py - 7 0.481432 2 He s 2 0.481432 1 He s - - Vector 10 Occ=0.000000D+00 E= 6.146879D-01 Symmetry=b2 - MO Center= -1.5D-33, 1.6D-15, -4.7D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 -6.281321 1 He s 7 6.281321 2 He s - 4 3.077083 1 He py 9 3.077083 2 He py - 1 0.700385 1 He s 6 -0.700385 2 He s + 2 6.281085 1 He s 7 -6.281085 2 He s + 4 -3.076854 1 He py 9 -3.076854 2 He py + 1 -0.700430 1 He s 6 0.700430 2 He s DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-1.265415D+00 Symmetry=a1 - MO Center= 8.9D-19, -3.8D-16, -2.1D-18, r^2= 5.7D-01 + MO Center= 3.5D-32, -5.9D-16, 1.5D-15, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.569135 2 He s 1 0.569135 1 He s + 1 0.569135 1 He s 6 0.569135 2 He s + 2 0.093837 1 He s 7 0.093837 2 He s + 4 -0.028745 1 He py 9 0.028745 2 He py - Vector 2 Occ=0.000000D+00 E=-9.868960D-01 Symmetry=b2 - MO Center= 2.8D-19, 3.8D-16, -3.8D-18, r^2= 6.9D-01 + Vector 2 Occ=0.000000D+00 E=-9.868974D-01 Symmetry=b2 + MO Center= -2.9D-48, 3.8D-16, 6.4D-16, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.665088 1 He s 6 -0.665088 2 He s - 2 0.267245 1 He s 7 -0.267245 2 He s + 1 0.665089 1 He s 6 -0.665089 2 He s + 2 0.267150 1 He s 7 -0.267150 2 He s + 4 -0.030454 1 He py 9 -0.030454 2 He py - Vector 3 Occ=0.000000D+00 E=-1.509382D-01 Symmetry=a1 - MO Center= -2.2D-55, 0.0D+00, 1.8D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 -0.551445 1 He pz 10 -0.551445 2 He pz - - Vector 4 Occ=0.000000D+00 E=-1.509382D-01 Symmetry=b1 - MO Center= -8.9D-19, 2.6D-38, -6.9D-54, r^2= 2.1D+00 + Vector 3 Occ=0.000000D+00 E=-1.509704D-01 Symmetry=b1 + MO Center= -3.5D-32, 5.2D-65, 7.1D-78, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.551445 1 He px 8 0.551445 2 He px - Vector 5 Occ=0.000000D+00 E=-5.884761D-03 Symmetry=a1 - MO Center= -4.0D-33, 3.6D-15, -2.2D-16, r^2= 3.1D+00 + Vector 4 Occ=0.000000D+00 E=-1.509704D-01 Symmetry=a1 + MO Center= -6.4D-76, 0.0D+00, -2.4D-14, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.697536 1 He py 9 0.697536 2 He py - 7 -0.620099 2 He s 2 -0.620099 1 He s - 1 0.263656 1 He s 6 0.263656 2 He s + 5 0.551445 1 He pz 10 0.551445 2 He pz - Vector 6 Occ=0.000000D+00 E= 3.749007D-02 Symmetry=b2 - MO Center= -4.4D-17, -3.3D-15, -1.9D-15, r^2= 3.4D+00 + Vector 5 Occ=0.000000D+00 E=-6.107728D-03 Symmetry=a1 + MO Center= 4.2D-53, -4.0D-28, 3.3D-14, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.557340 2 He py 4 -1.557340 1 He py - 2 1.544533 1 He s 7 -1.544533 2 He s - 6 -0.365881 2 He s 1 0.365881 1 He s + 4 0.697702 1 He py 9 -0.697702 2 He py + 2 0.619935 1 He s 7 0.619935 2 He s + 1 -0.263421 1 He s 6 -0.263421 2 He s - Vector 7 Occ=0.000000D+00 E= 9.942311D-02 Symmetry=a2 - MO Center= 4.4D-17, -1.5D-33, -3.7D-48, r^2= 2.9D+00 + Vector 6 Occ=0.000000D+00 E= 3.713832D-02 Symmetry=b2 + MO Center= 2.1D-48, 2.2D-16, -1.9D-13, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -1.185520 1 He px 8 1.185520 2 He px + 4 -1.559111 1 He py 9 -1.559111 2 He py + 2 1.548131 1 He s 7 -1.548131 2 He s + 1 0.365488 1 He s 6 -0.365488 2 He s - Vector 8 Occ=0.000000D+00 E= 9.942311D-02 Symmetry=b2 - MO Center= -1.8D-62, 0.0D+00, 2.4D-15, r^2= 2.9D+00 + Vector 7 Occ=0.000000D+00 E= 9.932024D-02 Symmetry=a2 + MO Center= -4.4D-48, 2.1D-66, 3.6D-79, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -1.185520 1 He pz 10 1.185520 2 He pz + 3 1.185520 1 He px 8 -1.185520 2 He px - Vector 9 Occ=0.000000D+00 E= 2.227621D-01 Symmetry=a1 - MO Center= 5.1D-35, -8.8D-16, 4.3D-17, r^2= 1.3D+00 + Vector 8 Occ=0.000000D+00 E= 9.932024D-02 Symmetry=b2 + MO Center= -2.3D-73, 0.0D+00, 1.8D-13, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.716233 2 He s 1 -0.716233 1 He s - 9 0.505327 2 He py 4 -0.505327 1 He py - 7 0.495846 2 He s 2 0.495846 1 He s + 5 1.185520 1 He pz 10 -1.185520 2 He pz - Vector 10 Occ=0.000000D+00 E= 6.704885D-01 Symmetry=b2 - MO Center= 2.2D-33, -6.7D-16, -5.1D-16, r^2= 2.6D+00 + Vector 9 Occ=0.000000D+00 E= 2.227341D-01 Symmetry=a1 + MO Center= -2.4D-39, -1.3D-16, -1.1D-14, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 -6.310743 1 He s 7 6.310743 2 He s - 4 3.111420 1 He py 9 3.111420 2 He py - 6 -0.711622 2 He s 1 0.711622 1 He s + 1 0.716320 1 He s 6 0.716320 2 He s + 4 0.505098 1 He py 9 -0.505098 2 He py + 2 -0.496050 1 He s 7 -0.496050 2 He s + + Vector 10 Occ=0.000000D+00 E= 6.701031D-01 Symmetry=b2 + MO Center= -1.6D-48, -2.0D-15, 1.8D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 6.309866 1 He s 7 -6.309866 2 He s + 4 -3.110533 1 He py 9 -3.110533 2 He py + 1 -0.711823 1 He s 6 0.711823 2 He s alpha - beta orbital overlaps @@ -692,7 +650,7 @@ task dft gradient 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 4 3 5 6 8 7 9 10 overlap 0.999 0.999 1.000 1.000 0.999 0.999 1.000 1.000 0.999 0.999 @@ -721,14 +679,77 @@ task dft gradient 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 + 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 2 0 0 -0.946343 -0.593660 -0.352683 0.000000 + 2 2 0 0 -0.946344 -0.593661 -0.352683 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 0.415994 -3.068643 -1.320587 4.805224 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -0.946343 -0.593660 -0.352683 0.000000 + 2 0 2 0 0.415981 -3.068654 -1.320589 4.805224 + 2 0 1 1 0.000000 0.000000 -0.000000 0.000000 + 2 0 0 2 -0.946344 -0.593661 -0.352683 0.000000 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 2 + No. of electrons : 3 + Alpha electrons : 2 + Beta electrons : 1 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 10 + number of shells: 6 + A Charge density fitting basis will be used. + CD basis - number of functions: 26 + number of shells: 12 + Convergence on energy requested: 1.00D-10 + 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 + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + he 0.35 49 6.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-13 + AO Gaussian exp screening on grid/accAOfunc: 23 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-11 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -752,8 +773,8 @@ task dft gradient atom coordinates gradient x y z x y z - 1 he 0.000000 1.096041 0.000000 0.000000 -0.017100 0.000000 - 2 he 0.000000 -1.096041 0.000000 0.000000 0.017100 0.000000 + 1 he 0.000000 1.096041 0.000000 0.000000 -0.017101 0.000000 + 2 he 0.000000 -1.096041 0.000000 0.000000 0.017101 0.000000 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | @@ -763,7 +784,7 @@ task dft gradient | WALL | 0.00 | 0.00 | ---------------------------------------- - Task times cpu: 0.3s wall: 0.4s + Task times cpu: 0.2s wall: 0.2s NWChem Input Module @@ -780,6 +801,23 @@ task dft gradient he2+ Becke 1997 functional + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + he modified:DZVP (DFT Orbital) 3 5 2s1p + + + Symmetry analysis of basis + -------------------------- + + a1 4 + a2 1 + b1 1 + b2 4 + Caching 1-el integrals General Information @@ -799,9 +837,9 @@ task dft gradient A Charge density fitting basis will be used. CD basis - number of functions: 26 number of shells: 12 - Convergence on energy requested: 1.00D-10 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-10 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -827,7 +865,7 @@ task dft gradient Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -839,11 +877,11 @@ task dft gradient Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-13 + Density screening/tol_rho: 1.00D-13 AO Gaussian exp screening on grid/accAOfunc: 23 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-11 + Schwarz screening/accCoul: 1.00D-11 Loading old vectors from job with title : @@ -861,7 +899,7 @@ he2+ hcth functional Orbital symmetries: 1 a1 2 b2 3 a1 4 b1 5 a1 - 6 b2 7 a2 8 b2 9 a1 10 b2 + 6 b2 7 b2 8 a2 9 a1 10 b2 Symmetry analysis of molecular orbitals - initial beta @@ -873,75 +911,80 @@ he2+ hcth functional Orbital symmetries: - 1 a1 2 b2 3 a1 4 b1 5 a1 + 1 a1 2 b2 3 b1 4 a1 5 a1 6 b2 7 a2 8 b2 9 a1 10 b2 - Time after variat. SCF: 0.4 + Time after variat. SCF: 0.3 3 Center 2 Electron Integral Information ---------------------------------------- Maximum number of 3-center 2e- integrals is: 2600. - This is reduced with Schwarz screening to: 1586. - Incore requires a per proc buffer size of: 5429. - The minimum integral buffer size is: 234 - Minimum dble words available (all nodes) is: 8387012 - This is reduced (for later use) to: 8211918 - Suggested buffer size is: 5429 + This is reduced with Schwarz screening to: 1950. + Incore requires a per proc buffer size of: 1301. + Minimum dble words available (all nodes) is: 26212708 + This is reduced (for later use) to: 26037264 + proc 0 Suggested buffer size is: 1301 + Max Suggested buffer size is: 1301 + no. integral batches is: 1000 - 0.005 MW buffer allocated for incore 3-center + 0.001 MW buffer allocated for incore 3-center 2e- integral storage on stack. - The percent of 3c 2e- integrals held in-core is: 100.00 - - Time prior to 1st pass: 0.4 + Time prior to 1st pass: 0.3 #quartets = 1.560D+02 #integrals = 4.020D+02 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/he2+.aoints.0 + Integral file = ./he2+.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 20851 + Max. records in memory = 2 Max. records in file = 91355 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 - Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/he2+.gridpts.0 + Grid_pts file = ./he2+.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 111204 + Max. records in memory = 5 Max. recs in file = 487191 !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + !! 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 + + Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 4.02 4024832 - Stack Space remaining (MW): 4.19 4188646 + Heap Space remaining (MW): 12.91 12913016 + Stack Space remaining (MW): 13.10 13104636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0143535204 -6.84D+00 2.17D-03 2.26D-05 0.4 + d= 0,ls=0.0,diis 1 -5.0143529551 -6.84D+00 2.17D-03 2.27D-05 0.3 2.11D-03 5.83D-04 !! 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 - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated Symmetry fudging - d= 0,ls=0.0,diis 2 -5.0145611124 -2.08D-04 4.27D-04 5.73D-06 0.4 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -5.0145605833 -2.08D-04 4.27D-04 5.73D-06 0.3 1.39D-04 2.37D-06 !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated @@ -954,10 +997,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 !! 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 -5.0145640437 -2.93D-06 7.89D-06 2.71D-10 0.5 + d= 0,ls=0.0,diis 3 -5.0145635187 -2.94D-06 7.88D-06 2.71D-10 0.4 2.55D-05 6.94D-08 !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated @@ -966,183 +1006,187 @@ File balance: exchanges= 0 moved= 0 time= 0.0 !! 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 -5.0145640682 -2.44D-08 2.15D-06 3.27D-11 0.5 - 5.48D-07 3.77D-11 + d= 0,ls=0.0,diis 4 -5.0145635432 -2.44D-08 2.14D-06 3.28D-11 0.4 + 5.50D-07 3.80D-11 !! 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 5 -5.0145640682 -2.97D-11 6.81D-08 1.63D-14 0.5 - 1.16D-08 1.67D-14 + d= 0,ls=0.0,diis 5 -5.0145635432 -2.59D-11 6.79D-08 1.64D-14 0.4 + 1.18D-08 1.71D-14 - Total DFT energy = -5.014564068218 - One electron energy = -8.747861283078 - Coulomb energy = 3.563717267781 - Exchange-Corr. energy = -1.655169187402 + Total DFT energy = -5.014563543190 + One electron energy = -8.747860626173 + Coulomb energy = 3.563716122859 + Exchange-Corr. energy = -1.655168174358 Nuclear repulsion energy = 1.824749134482 Numeric. integr. density = 2.999999838760 - Total iterative time = 0.2s + 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=-1.466839D+00 Symmetry=a1 - MO Center= 2.0D-22, -1.7D-18, 6.4D-20, r^2= 5.5D-01 + MO Center= 9.3D-27, 4.5D-16, -1.2D-17, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.602242 1 He s 6 0.602242 2 He s + 1 0.602241 1 He s 6 0.602241 2 He s + 2 0.063758 1 He s 7 0.063758 2 He s Vector 2 Occ=1.000000D+00 E=-1.203024D+00 Symmetry=b2 - MO Center= -5.9D-17, -1.3D-16, -1.3D-19, r^2= 6.4D-01 + MO Center= -1.9D-22, -9.2D-17, -2.3D-17, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.697150 1 He s 6 0.697150 2 He s - 7 0.153674 2 He s 2 -0.153674 1 He s + 1 0.697150 1 He s 6 -0.697150 2 He s + 2 0.153662 1 He s 7 -0.153662 2 He s - Vector 3 Occ=0.000000D+00 E=-1.324134D-01 Symmetry=a1 - MO Center= 3.1D-63, 0.0D+00, -9.0D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 -0.551445 1 He pz 10 -0.551445 2 He pz - - Vector 4 Occ=0.000000D+00 E=-1.324134D-01 Symmetry=b1 - MO Center= -2.0D-22, -4.4D-42, -3.7D-57, r^2= 2.1D+00 + Vector 3 Occ=0.000000D+00 E=-1.324374D-01 Symmetry=b1 + MO Center= -9.3D-27, -4.2D-36, -6.3D-49, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.551445 1 He px 8 0.551445 2 He px - Vector 5 Occ=0.000000D+00 E=-1.316930D-02 Symmetry=a1 - MO Center= 2.4D-35, -2.2D-16, 5.7D-17, r^2= 3.1D+00 + Vector 4 Occ=0.000000D+00 E=-1.324374D-01 Symmetry=a1 + MO Center= -4.4D-54, 0.0D+00, -3.1D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.690121 2 He py 4 0.690121 1 He py - 2 0.628132 1 He s 7 0.628132 2 He s - 6 -0.264230 2 He s 1 -0.264230 1 He s + 5 0.551445 1 He pz 10 0.551445 2 He pz - Vector 6 Occ=0.000000D+00 E= 1.373075D-02 Symmetry=b2 - MO Center= 3.8D-32, -1.1D-16, 7.4D-17, r^2= 3.5D+00 + Vector 5 Occ=0.000000D+00 E=-1.320907D-02 Symmetry=a1 + MO Center= -1.5D-34, -3.3D-16, 1.5D-15, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 -1.679893 1 He s 7 1.679893 2 He s - 4 1.627019 1 He py 9 1.627019 2 He py - 1 -0.324820 1 He s 6 0.324820 2 He s + 4 0.690152 1 He py 9 -0.690152 2 He py + 2 0.628103 1 He s 7 0.628103 2 He s + 1 -0.264190 1 He s 6 -0.264190 2 He s - Vector 7 Occ=0.000000D+00 E= 1.102822D-01 Symmetry=b2 - MO Center= 6.8D-52, 0.0D+00, -3.0D-16, r^2= 2.9D+00 + Vector 6 Occ=0.000000D+00 E= 1.366014D-02 Symmetry=b2 + MO Center= -1.5D-37, -1.0D-15, -2.4D-15, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.680611 1 He s 7 -1.680611 2 He s + 4 -1.627370 1 He py 9 -1.627370 2 He py + 1 0.324742 1 He s 6 -0.324742 2 He s + + Vector 7 Occ=0.000000D+00 E= 1.102319D-01 Symmetry=a2 + MO Center= 1.9D-22, -3.5D-47, -5.3D-60, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.185520 1 He px 8 -1.185520 2 He px + + Vector 8 Occ=0.000000D+00 E= 1.102319D-01 Symmetry=b2 + MO Center= -7.6D-68, 0.0D+00, 1.4D-15, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.185520 1 He pz 10 -1.185520 2 He pz - Vector 8 Occ=0.000000D+00 E= 1.102822D-01 Symmetry=a2 - MO Center= 5.9D-17, -1.6D-36, -2.8D-51, r^2= 2.9D+00 + Vector 9 Occ=0.000000D+00 E= 2.141895D-01 Symmetry=a1 + MO Center= -1.3D-32, -4.1D-16, 1.5D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -1.185520 1 He px 8 1.185520 2 He px + 1 0.688424 1 He s 6 0.688424 2 He s + 4 0.515837 1 He py 9 -0.515837 2 He py + 2 -0.490523 1 He s 7 -0.490523 2 He s - Vector 9 Occ=0.000000D+00 E= 2.141981D-01 Symmetry=a1 - MO Center= -1.4D-48, 7.1D-16, 3.3D-17, r^2= 1.4D+00 + Vector 10 Occ=0.000000D+00 E= 6.566061D-01 Symmetry=b2 + MO Center= -2.8D-39, -8.9D-16, 1.0D-15, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.688408 1 He s 6 0.688408 2 He s - 4 0.515878 1 He py 9 -0.515878 2 He py - 2 -0.490485 1 He s 7 -0.490485 2 He s - - Vector 10 Occ=0.000000D+00 E= 6.566945D-01 Symmetry=b2 - MO Center= 7.2D-34, -2.2D-15, 2.2D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 6.279875 1 He s 7 -6.279875 2 He s - 9 -3.075706 2 He py 4 -3.075706 1 He py - 6 0.700779 2 He s 1 -0.700779 1 He s + 2 6.279683 1 He s 7 -6.279683 2 He s + 4 -3.075520 1 He py 9 -3.075520 2 He py + 1 -0.700815 1 He s 6 0.700815 2 He s DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-1.309591D+00 Symmetry=a1 - MO Center= 3.8D-49, 2.9D-17, -2.5D-18, r^2= 5.7D-01 + MO Center= -2.8D-26, -8.3D-16, 4.7D-17, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.560414 1 He s 6 -0.560414 2 He s + 1 0.560414 1 He s 6 0.560414 2 He s + 2 0.100471 1 He s 7 0.100471 2 He s + 4 -0.033599 1 He py 9 0.033599 2 He py - Vector 2 Occ=0.000000D+00 E=-9.332254D-01 Symmetry=b2 - MO Center= 2.9D-20, -6.4D-17, 5.9D-17, r^2= 7.0D-01 + Vector 2 Occ=0.000000D+00 E=-9.332258D-01 Symmetry=b2 + MO Center= 8.6D-21, 8.8D-16, 2.4D-17, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.651821 1 He s 6 -0.651821 2 He s - 7 -0.321822 2 He s 2 0.321822 1 He s + 2 0.321783 1 He s 7 -0.321783 2 He s + 4 -0.047091 1 He py 9 -0.047091 2 He py - Vector 3 Occ=0.000000D+00 E=-1.209414D-01 Symmetry=a1 - MO Center= 5.2D-63, 0.0D+00, 1.4D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 -0.551445 1 He pz 10 -0.551445 2 He pz - - Vector 4 Occ=0.000000D+00 E=-1.209414D-01 Symmetry=b1 - MO Center= 1.5D-35, -1.2D-41, 7.3D-55, r^2= 2.1D+00 + Vector 3 Occ=0.000000D+00 E=-1.209521D-01 Symmetry=b1 + MO Center= 2.8D-26, -2.2D-36, 5.5D-50, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.551445 1 He px 8 0.551445 2 He px - Vector 5 Occ=0.000000D+00 E= 3.733090D-02 Symmetry=a1 - MO Center= 1.6D-31, -1.2D-14, 1.8D-17, r^2= 3.1D+00 + Vector 4 Occ=0.000000D+00 E=-1.209521D-01 Symmetry=a1 + MO Center= 2.8D-51, 0.0D+00, 2.3D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.708396 2 He py 4 -0.708396 1 He py - 2 -0.609055 1 He s 7 -0.609055 2 He s - 6 0.248689 2 He s 1 0.248689 1 He s + 5 0.551445 1 He pz 10 0.551445 2 He pz - Vector 6 Occ=0.000000D+00 E= 8.428230D-02 Symmetry=b2 - MO Center= -6.9D-19, 1.0D-14, -8.5D-16, r^2= 3.4D+00 + Vector 5 Occ=0.000000D+00 E= 3.724781D-02 Symmetry=a1 + MO Center= -2.4D-34, -2.2D-16, -1.2D-15, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -1.640904 2 He s 2 1.640904 1 He s - 4 -1.603406 1 He py 9 -1.603406 2 He py - 1 0.363807 1 He s 6 -0.363807 2 He s + 4 0.708444 1 He py 9 -0.708444 2 He py + 2 0.609004 1 He s 7 0.609004 2 He s + 1 -0.248617 1 He s 6 -0.248617 2 He s - Vector 7 Occ=0.000000D+00 E= 1.368405D-01 Symmetry=b2 - MO Center= -1.9D-47, 0.0D+00, 9.8D-16, r^2= 2.9D+00 + Vector 6 Occ=0.000000D+00 E= 8.416220D-02 Symmetry=b2 + MO Center= -1.5D-16, 8.9D-16, 7.7D-15, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.641930 1 He s 7 -1.641930 2 He s + 4 -1.603910 1 He py 9 -1.603910 2 He py + 1 0.363694 1 He s 6 -0.363694 2 He s + + Vector 7 Occ=0.000000D+00 E= 1.368048D-01 Symmetry=a2 + MO Center= 1.5D-16, -2.2D-32, 1.8D-46, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.185520 1 He px 8 -1.185520 2 He px + + Vector 8 Occ=0.000000D+00 E= 1.368048D-01 Symmetry=b2 + MO Center= -2.7D-61, 0.0D+00, -7.0D-15, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.185520 1 He pz 10 -1.185520 2 He pz - Vector 8 Occ=0.000000D+00 E= 1.368405D-01 Symmetry=a2 - MO Center= 6.6D-19, -1.6D-33, 4.5D-50, r^2= 2.9D+00 + Vector 9 Occ=0.000000D+00 E= 2.694079D-01 Symmetry=a1 + MO Center= -8.7D-34, -1.9D-16, -1.2D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -1.185520 1 He px 8 1.185520 2 He px + 1 0.728385 1 He s 6 0.728385 2 He s + 2 -0.508144 1 He s 7 -0.508144 2 He s + 4 0.489607 1 He py 9 -0.489607 2 He py - Vector 9 Occ=0.000000D+00 E= 2.694148D-01 Symmetry=a1 - MO Center= -1.2D-37, 4.0D-16, -1.5D-16, r^2= 1.3D+00 + Vector 10 Occ=0.000000D+00 E= 7.144601D-01 Symmetry=b2 + MO Center= 6.5D-33, -2.2D-15, -6.8D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.728360 2 He s 1 0.728360 1 He s - 2 -0.508083 1 He s 7 -0.508083 2 He s - 4 0.489678 1 He py 9 -0.489678 2 He py - - Vector 10 Occ=0.000000D+00 E= 7.145480D-01 Symmetry=b2 - MO Center= 1.4D-33, -2.2D-15, -1.8D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 6.283816 1 He s 7 -6.283816 2 He s - 4 -3.087724 1 He py 9 -3.087724 2 He py - 1 -0.724838 1 He s 6 0.724838 2 He s + 2 6.283550 1 He s 7 -6.283550 2 He s + 4 -3.087463 1 He py 9 -3.087463 2 He py + 1 -0.724894 1 He s 6 0.724894 2 He s alpha - beta orbital overlaps @@ -1179,17 +1223,81 @@ File balance: exchanges= 0 moved= 0 time= 0.0 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 + 1 0 0 1 -0.000000 0.000000 -0.000000 0.000000 2 2 0 0 -0.955430 -0.591338 -0.364092 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 0.430381 -3.060779 -1.314063 4.805224 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 0.430374 -3.060785 -1.314064 4.805224 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -0.955430 -0.591338 -0.364092 0.000000 - Parallel integral file used 4 records with 0 large values + Parallel integral file used 2 records with 0 large values + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 2 + No. of electrons : 3 + Alpha electrons : 2 + Beta electrons : 1 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 10 + number of shells: 6 + A Charge density fitting basis will be used. + CD basis - number of functions: 26 + number of shells: 12 + Convergence on energy requested: 1.00D-10 + 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 + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + he 0.35 49 6.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-13 + AO Gaussian exp screening on grid/accAOfunc: 23 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-11 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -1213,8 +1321,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 he 0.000000 1.096041 0.000000 0.000000 -0.007365 0.000000 - 2 he 0.000000 -1.096041 0.000000 0.000000 0.007365 0.000000 + 1 he 0.000000 1.096041 0.000000 0.000000 -0.007365 -0.000000 + 2 he 0.000000 -1.096041 0.000000 0.000000 0.007365 -0.000000 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | @@ -1224,7 +1332,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 | WALL | 0.00 | 0.00 | ---------------------------------------- - Task times cpu: 0.2s wall: 0.3s + Task times cpu: 0.1s wall: 0.2s NWChem Input Module @@ -1242,6 +1350,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0 XC perdew91 + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + he modified:DZVP (DFT Orbital) 3 5 2s1p + + + Symmetry analysis of basis + -------------------------- + + a1 4 + a2 1 + b1 1 + b2 4 + Caching 1-el integrals General Information @@ -1261,9 +1386,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 A Charge density fitting basis will be used. CD basis - number of functions: 26 number of shells: 12 - Convergence on energy requested: 1.00D-10 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-10 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -1288,7 +1413,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -1300,11 +1425,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-13 + Density screening/tol_rho: 1.00D-13 AO Gaussian exp screening on grid/accAOfunc: 23 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-11 + Schwarz screening/accCoul: 1.00D-11 Loading old vectors from job with title : @@ -1321,8 +1446,8 @@ he2+ Becke 1997 functional Orbital symmetries: - 1 a1 2 b2 3 a1 4 b1 5 a1 - 6 b2 7 b2 8 a2 9 a1 10 b2 + 1 a1 2 b2 3 b1 4 a1 5 a1 + 6 b2 7 a2 8 b2 9 a1 10 b2 Symmetry analysis of molecular orbitals - initial beta @@ -1334,74 +1459,64 @@ he2+ Becke 1997 functional Orbital symmetries: - 1 a1 2 b2 3 a1 4 b1 5 a1 - 6 b2 7 b2 8 a2 9 a1 10 b2 + 1 a1 2 b2 3 b1 4 a1 5 a1 + 6 b2 7 a2 8 b2 9 a1 10 b2 - Time after variat. SCF: 0.6 + Time after variat. SCF: 0.4 3 Center 2 Electron Integral Information ---------------------------------------- Maximum number of 3-center 2e- integrals is: 2600. - This is reduced with Schwarz screening to: 1586. - Incore requires a per proc buffer size of: 5429. - The minimum integral buffer size is: 234 - Minimum dble words available (all nodes) is: 8387012 - This is reduced (for later use) to: 8211918 - Suggested buffer size is: 5429 + This is reduced with Schwarz screening to: 1950. + Incore requires a per proc buffer size of: 1301. + Minimum dble words available (all nodes) is: 26212708 + This is reduced (for later use) to: 26037264 + proc 0 Suggested buffer size is: 1301 + Max Suggested buffer size is: 1301 + no. integral batches is: 1000 - 0.005 MW buffer allocated for incore 3-center + 0.001 MW buffer allocated for incore 3-center 2e- integral storage on stack. - The percent of 3c 2e- integrals held in-core is: 100.00 + Time prior to 1st pass: 0.4 - Time prior to 1st pass: 0.6 - - Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/he2+.gridpts.0 + Grid_pts file = ./he2+.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 111204 + Max. records in memory = 5 Max. recs in file = 487191 !! 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 !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 4.16 4155916 - Stack Space remaining (MW): 4.19 4188646 + Heap Space remaining (MW): 13.04 13044104 + Stack Space remaining (MW): 13.10 13104636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0129994634 -6.84D+00 2.26D-03 4.21D-04 0.6 + d= 0,ls=0.0,diis 1 -5.0129994978 -6.84D+00 2.26D-03 4.21D-04 0.5 1.67D-03 3.06D-04 - !! 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: 4 vectors were symmetry contaminated Symmetry fudging - d= 0,ls=0.0,diis 2 -5.0132799511 -2.80D-04 5.18D-05 2.03D-07 0.6 + d= 0,ls=0.0,diis 2 -5.0132799514 -2.80D-04 5.19D-05 2.03D-07 0.5 2.64D-04 6.24D-06 - !! 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: 4 vectors were symmetry contaminated @@ -1409,17 +1524,18 @@ he2+ Becke 1997 functional !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - d= 0,ls=0.0,diis 3 -5.0132822537 -2.30D-06 5.81D-05 8.25D-08 0.7 + d= 0,ls=0.0,diis 3 -5.0132822537 -2.30D-06 5.81D-05 8.25D-08 0.5 1.25D-05 2.45D-08 - !! 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 + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated - d= 0,ls=0.0,diis 4 -5.0132822853 -3.16D-08 1.53D-06 6.83D-12 0.7 - 1.50D-07 2.56D-12 + Symmetry fudging + d= 0,ls=0.0,diis 4 -5.0132822853 -3.16D-08 1.53D-06 6.82D-12 0.5 + 1.50D-07 2.55D-12 !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated @@ -1427,14 +1543,14 @@ he2+ Becke 1997 functional !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - d= 0,ls=0.0,diis 5 -5.0132822853 -3.60D-12 9.00D-09 1.05D-15 0.7 + d= 0,ls=0.0,diis 5 -5.0132822853 -3.59D-12 9.00D-09 1.05D-15 0.5 2.34D-09 7.44D-16 Total DFT energy = -5.013282285320 - One electron energy = -8.746565666180 - Coulomb energy = 3.558503941612 - Exchange-Corr. energy = -1.649969695234 + One electron energy = -8.746565666176 + Coulomb energy = 3.558503941603 + Exchange-Corr. energy = -1.649969695230 Nuclear repulsion energy = 1.824749134482 Numeric. integr. density = 2.999999837406 @@ -1443,64 +1559,76 @@ he2+ Becke 1997 functional + 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=-1.374920D+00 Symmetry=a1 - MO Center= 0.0D+00, -2.4D-17, 2.6D-18, r^2= 5.5D-01 + MO Center= -7.8D-27, 1.0D-16, -3.7D-19, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.596771 1 He s 6 0.596771 2 He s + 2 0.069131 1 He s 7 0.069131 2 He s Vector 2 Occ=1.000000D+00 E=-1.117518D+00 Symmetry=b2 - MO Center= 2.5D-21, 8.3D-17, -1.2D-17, r^2= 6.5D-01 + MO Center= 5.0D-21, 1.7D-16, 7.6D-18, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.692439 1 He s 6 -0.692439 2 He s - 7 -0.158566 2 He s 2 0.158566 1 He s + 2 0.158566 1 He s 7 -0.158566 2 He s Vector 3 Occ=0.000000D+00 E=-1.795870D-01 Symmetry=b1 - MO Center= -9.4D-38, 8.6D-48, -1.5D-58, r^2= 2.1D+00 + MO Center= 7.8D-27, 2.6D-39, 2.9D-50, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -0.551445 1 He px 8 -0.551445 2 He px + 3 0.551445 1 He px 8 0.551445 2 He px Vector 4 Occ=0.000000D+00 E=-1.795870D-01 Symmetry=a1 - MO Center= 9.7D-69, 0.0D+00, -1.9D-16, r^2= 2.1D+00 + MO Center= 6.3D-52, 0.0D+00, 9.4D-17, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.551445 1 He pz 10 -0.551445 2 He pz + 5 0.551445 1 He pz 10 0.551445 2 He pz Vector 5 Occ=0.000000D+00 E=-5.764211D-02 Symmetry=a1 - MO Center= -3.1D-33, -1.1D-15, 2.9D-16, r^2= 3.1D+00 + MO Center= 3.7D-39, -3.2D-15, -9.6D-17, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.677481 2 He py 4 0.677481 1 He py + 4 0.677481 1 He py 9 -0.677481 2 He py 2 0.639601 1 He s 7 0.639601 2 He s 1 -0.282963 1 He s 6 -0.282963 2 He s Vector 6 Occ=0.000000D+00 E=-2.586989D-02 Symmetry=b2 - MO Center= -3.7D-20, 1.7D-15, 4.4D-16, r^2= 3.5D+00 + MO Center= -1.2D-16, 3.0D-15, -1.0D-15, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 -1.559169 1 He py 9 -1.559169 2 He py - 7 -1.542993 2 He s 2 1.542993 1 He s + 2 1.542993 1 He s 7 -1.542993 2 He s 1 0.345771 1 He s 6 -0.345771 2 He s Vector 7 Occ=0.000000D+00 E= 6.682919D-02 Symmetry=a2 - MO Center= 3.5D-20, -1.4D-34, 6.4D-50, r^2= 2.9D+00 + MO Center= 1.2D-16, -1.3D-32, -1.4D-47, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -1.185520 1 He px 8 1.185520 2 He px + 3 1.185520 1 He px 8 -1.185520 2 He px Vector 8 Occ=0.000000D+00 E= 6.682919D-02 Symmetry=b2 - MO Center= -3.0D-64, 0.0D+00, -7.0D-16, r^2= 2.9D+00 + MO Center= 1.5D-62, 0.0D+00, 1.4D-15, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -1.185520 1 He pz 10 1.185520 2 He pz + 5 1.185520 1 He pz 10 -1.185520 2 He pz Vector 9 Occ=0.000000D+00 E= 1.598700D-01 Symmetry=a1 - MO Center= 8.6D-50, 4.3D-16, -9.6D-17, r^2= 1.4D+00 + MO Center= 6.5D-33, 4.4D-16, 3.1D-18, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.685722 1 He s 6 0.685722 2 He s @@ -1508,85 +1636,88 @@ he2+ Becke 1997 functional 2 -0.474681 1 He s 7 -0.474681 2 He s Vector 10 Occ=0.000000D+00 E= 6.066272D-01 Symmetry=b2 - MO Center= 2.3D-34, 8.9D-16, 2.7D-16, r^2= 2.6D+00 + MO Center= -2.7D-33, -8.9D-16, -4.0D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 6.314785 1 He s 7 -6.314785 2 He s 4 -3.110653 1 He py 9 -3.110653 2 He py - 6 0.695404 2 He s 1 -0.695404 1 He s + 1 -0.695404 1 He s 6 0.695404 2 He s DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-1.260433D+00 Symmetry=a1 - MO Center= 7.4D-25, -4.6D-16, -8.7D-19, r^2= 5.7D-01 + MO Center= 5.4D-30, -1.3D-36, -1.4D-18, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.567862 1 He s 6 -0.567862 2 He s + 1 0.567862 1 He s 6 0.567862 2 He s + 2 0.094153 1 He s 7 0.094153 2 He s + 4 -0.030780 1 He py 9 0.030780 2 He py Vector 2 Occ=0.000000D+00 E=-9.804358D-01 Symmetry=b2 - MO Center= -6.9D-32, 4.8D-16, -5.2D-17, r^2= 6.9D-01 + MO Center= 2.4D-21, -2.7D-16, -6.8D-19, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.666005 1 He s 6 -0.666005 2 He s 2 0.262082 1 He s 7 -0.262082 2 He s + 4 -0.028464 1 He py 9 -0.028464 2 He py Vector 3 Occ=0.000000D+00 E=-1.588956D-01 Symmetry=b1 - MO Center= -7.4D-25, 1.9D-50, -1.8D-66, r^2= 2.1D+00 + MO Center= -5.4D-30, -1.1D-37, -1.0D-52, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.551445 1 He px 8 0.551445 2 He px Vector 4 Occ=0.000000D+00 E=-1.588956D-01 Symmetry=a1 - MO Center= -4.6D-69, 0.0D+00, 1.4D-16, r^2= 2.1D+00 + MO Center= 4.0D-52, 0.0D+00, 2.0D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.551445 1 He pz 10 0.551445 2 He pz Vector 5 Occ=0.000000D+00 E=-7.387363D-03 Symmetry=a1 - MO Center= -1.1D-41, -5.9D-33, -1.3D-16, r^2= 3.1D+00 + MO Center= 8.8D-39, -9.8D-15, -1.2D-16, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.698129 1 He py 9 -0.698129 2 He py - 7 0.619599 2 He s 2 0.619599 1 He s + 2 0.619599 1 He s 7 0.619599 2 He s 1 -0.262026 1 He s 6 -0.262026 2 He s Vector 6 Occ=0.000000D+00 E= 3.292939D-02 Symmetry=b2 - MO Center= 9.5D-32, 7.8D-16, 2.0D-15, r^2= 3.4D+00 + MO Center= 1.9D-37, 9.5D-15, -9.0D-16, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.597020 2 He s 2 -1.597020 1 He s - 4 1.583252 1 He py 9 1.583252 2 He py - 1 -0.359518 1 He s 6 0.359518 2 He s + 2 1.597020 1 He s 7 -1.597020 2 He s + 4 -1.583252 1 He py 9 -1.583252 2 He py + 1 0.359518 1 He s 6 -0.359518 2 He s Vector 7 Occ=0.000000D+00 E= 9.927822D-02 Symmetry=a2 - MO Center= -5.9D-31, 1.9D-33, -1.8D-49, r^2= 2.9D+00 + MO Center= -2.4D-21, -1.8D-44, -1.9D-59, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.185520 1 He px 8 -1.185520 2 He px Vector 8 Occ=0.000000D+00 E= 9.927822D-02 Symmetry=b2 - MO Center= 2.2D-62, 0.0D+00, -2.2D-15, r^2= 2.9D+00 + MO Center= -1.2D-67, 0.0D+00, 1.5D-15, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -1.185520 1 He pz 10 1.185520 2 He pz + 5 1.185520 1 He pz 10 -1.185520 2 He pz Vector 9 Occ=0.000000D+00 E= 2.100044D-01 Symmetry=a1 - MO Center= 2.1D-46, -5.5D-16, -1.8D-17, r^2= 1.3D+00 + MO Center= 2.9D-33, -3.3D-16, -7.7D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.717840 2 He s 1 -0.717840 1 He s - 9 0.504387 2 He py 4 -0.504387 1 He py - 7 0.496410 2 He s 2 0.496410 1 He s + 1 0.717840 1 He s 6 0.717840 2 He s + 4 0.504387 1 He py 9 -0.504387 2 He py + 2 -0.496410 1 He s 7 -0.496410 2 He s Vector 10 Occ=0.000000D+00 E= 6.606204D-01 Symmetry=b2 - MO Center= -1.2D-33, -4.0D-15, 2.2D-16, r^2= 2.6D+00 + MO Center= -2.6D-38, 1.8D-15, -5.9D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 6.297882 2 He s 2 -6.297882 1 He s - 4 3.098334 1 He py 9 3.098334 2 He py - 6 -0.714003 2 He s 1 0.714003 1 He s + 2 6.297882 1 He s 7 -6.297882 2 He s + 4 -3.098334 1 He py 9 -3.098334 2 He py + 1 -0.714003 1 He s 6 0.714003 2 He s alpha - beta orbital overlaps @@ -1623,15 +1754,78 @@ he2+ Becke 1997 functional 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 + 1 0 0 1 -0.000000 -0.000000 0.000000 0.000000 2 2 0 0 -0.957499 -0.603187 -0.354312 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 0.409094 -3.079525 -1.316605 4.805224 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -0.957499 -0.603187 -0.354312 0.000000 + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 2 + No. of electrons : 3 + Alpha electrons : 2 + Beta electrons : 1 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 10 + number of shells: 6 + A Charge density fitting basis will be used. + CD basis - number of functions: 26 + number of shells: 12 + Convergence on energy requested: 1.00D-10 + 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 + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + he 0.35 49 6.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-13 + AO Gaussian exp screening on grid/accAOfunc: 23 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-11 + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -1665,7 +1859,7 @@ he2+ Becke 1997 functional | WALL | 0.00 | 0.00 | ---------------------------------------- - Task times cpu: 0.2s wall: 0.2s + Task times cpu: 0.1s wall: 0.1s NWChem Input Module @@ -1683,6 +1877,23 @@ he2+ Becke 1997 functional XC pbe96 + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + he modified:DZVP (DFT Orbital) 3 5 2s1p + + + Symmetry analysis of basis + -------------------------- + + a1 4 + a2 1 + b1 1 + b2 4 + Caching 1-el integrals General Information @@ -1702,9 +1913,9 @@ he2+ Becke 1997 functional A Charge density fitting basis will be used. CD basis - number of functions: 26 number of shells: 12 - Convergence on energy requested: 1.00D-10 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-10 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -1729,7 +1940,7 @@ he2+ Becke 1997 functional Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -1741,11 +1952,11 @@ he2+ Becke 1997 functional Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-13 + Density screening/tol_rho: 1.00D-13 AO Gaussian exp screening on grid/accAOfunc: 23 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-11 + Schwarz screening/accCoul: 1.00D-11 Loading old vectors from job with title : @@ -1778,34 +1989,26 @@ XC perdew91 1 a1 2 b2 3 b1 4 a1 5 a1 6 b2 7 a2 8 b2 9 a1 10 b2 - Time after variat. SCF: 0.8 + Time after variat. SCF: 0.6 3 Center 2 Electron Integral Information ---------------------------------------- Maximum number of 3-center 2e- integrals is: 2600. - This is reduced with Schwarz screening to: 1586. - Incore requires a per proc buffer size of: 5429. - The minimum integral buffer size is: 234 - Minimum dble words available (all nodes) is: 8387012 - This is reduced (for later use) to: 8211918 - Suggested buffer size is: 5429 + This is reduced with Schwarz screening to: 1950. + Incore requires a per proc buffer size of: 1301. + Minimum dble words available (all nodes) is: 26212708 + This is reduced (for later use) to: 26037264 + proc 0 Suggested buffer size is: 1301 + Max Suggested buffer size is: 1301 + no. integral batches is: 1000 - 0.005 MW buffer allocated for incore 3-center + 0.001 MW buffer allocated for incore 3-center 2e- integral storage on stack. - The percent of 3c 2e- integrals held in-core is: 100.00 + Time prior to 1st pass: 0.6 - Time prior to 1st pass: 0.8 - - Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/he2+.gridpts.0 + Grid_pts file = ./he2+.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 111204 - - - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + Max. records in memory = 5 Max. recs in file = 487191 !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated @@ -1815,23 +2018,30 @@ XC perdew91 !! scf_movecs_sym_adapt: 2 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): 4.16 4155916 - Stack Space remaining (MW): 4.19 4188646 + Heap Space remaining (MW): 13.04 13044104 + Stack Space remaining (MW): 13.10 13104636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0026650736 -6.83D+00 1.12D-03 4.84D-06 0.8 + d= 0,ls=0.0,diis 1 -5.0026650736 -6.83D+00 1.12D-03 4.84D-06 0.6 1.17D-04 1.63D-06 - !! 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 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging - d= 0,ls=0.0,diis 2 -5.0026668646 -1.79D-06 4.05D-05 7.17D-08 0.8 + d= 0,ls=0.0,diis 2 -5.0026668646 -1.79D-06 4.05D-05 7.17D-08 0.6 1.92D-05 4.52D-08 !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated @@ -1841,45 +2051,35 @@ XC perdew91 !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated Symmetry fudging - - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 3 -5.0026669000 -3.54D-08 5.02D-06 3.65D-10 0.8 + d= 0,ls=0.0,diis 3 -5.0026669000 -3.54D-08 5.02D-06 3.65D-10 0.6 1.02D-06 1.52D-10 - !! 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 - !! 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 4 -5.0026669001 -1.49D-10 1.51D-08 3.26D-15 0.8 + d= 0,ls=0.0,diis 4 -5.0026669001 -1.49D-10 1.51D-08 3.26D-15 0.6 1.06D-08 1.09D-14 - !! 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 5 -5.0026669001 8.88D-15 9.38D-10 1.78D-17 0.9 + d= 0,ls=0.0,diis 5 -5.0026669001 -6.22D-15 9.38D-10 1.78D-17 0.7 5.95D-10 3.10D-17 @@ -1895,72 +2095,84 @@ XC perdew91 + 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=-1.370059D+00 Symmetry=a1 - MO Center= -4.4D-19, 2.1D-16, 2.6D-17, r^2= 5.5D-01 + MO Center= -2.3D-27, -7.8D-18, 2.2D-17, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.596442 1 He s 6 -0.596442 2 He s + 1 0.596442 1 He s 6 0.596442 2 He s + 2 0.069451 1 He s 7 0.069451 2 He s Vector 2 Occ=1.000000D+00 E=-1.112424D+00 Symmetry=b2 - MO Center= -3.7D-19, -1.9D-16, -1.8D-17, r^2= 6.5D-01 + MO Center= -6.5D-23, 2.7D-16, -1.7D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.691953 2 He s 1 0.691953 1 He s - 7 -0.163340 2 He s 2 0.163340 1 He s + 1 0.691953 1 He s 6 -0.691953 2 He s + 2 0.163340 1 He s 7 -0.163340 2 He s Vector 3 Occ=0.000000D+00 E=-1.663798D-01 Symmetry=b1 - MO Center= 4.4D-19, 5.2D-39, 2.3D-53, r^2= 2.1D+00 + MO Center= 1.1D-16, -1.9D-18, -3.6D-25, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -0.551445 1 He px 8 -0.551445 2 He px + 3 0.551445 1 He px 8 0.551445 2 He px Vector 4 Occ=0.000000D+00 E=-1.663798D-01 Symmetry=a1 - MO Center= 1.9D-65, 0.0D+00, -8.2D-16, r^2= 2.1D+00 + MO Center= -1.9D-24, 0.0D+00, -5.9D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.551445 1 He pz 10 -0.551445 2 He pz + 5 0.551445 1 He pz 10 0.551445 2 He pz Vector 5 Occ=0.000000D+00 E=-4.527920D-02 Symmetry=a1 - MO Center= -4.8D-35, -1.1D-16, 4.3D-16, r^2= 3.1D+00 + MO Center= -1.7D-16, 3.0D-14, 2.8D-16, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.678897 2 He py 4 0.678897 1 He py + 4 0.678897 1 He py 9 -0.678897 2 He py 2 0.638323 1 He s 7 0.638323 2 He s - 6 -0.281264 2 He s 1 -0.281264 1 He s + 1 -0.281264 1 He s 6 -0.281264 2 He s Vector 6 Occ=0.000000D+00 E=-1.315758D-02 Symmetry=b2 - MO Center= -2.0D-15, -3.3D-16, 2.3D-15, r^2= 3.5D+00 + MO Center= -4.0D-19, -2.9D-14, -1.4D-15, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 -1.559346 1 He py 9 -1.559346 2 He py 2 1.543339 1 He s 7 -1.543339 2 He s - 6 -0.345678 2 He s 1 0.345678 1 He s + 1 0.345678 1 He s 6 -0.345678 2 He s Vector 7 Occ=0.000000D+00 E= 7.869106D-02 Symmetry=a2 - MO Center= 2.0D-15, -3.4D-30, 8.5D-45, r^2= 2.9D+00 + MO Center= 4.0D-19, -1.9D-36, -5.0D-43, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -1.185520 1 He px 8 1.185520 2 He px + 3 1.185520 1 He px 8 -1.185520 2 He px Vector 8 Occ=0.000000D+00 E= 7.869106D-02 Symmetry=b2 - MO Center= -2.8D-60, 0.0D+00, -3.3D-15, r^2= 2.9D+00 + MO Center= 3.4D-49, 0.0D+00, 2.1D-15, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -1.185520 1 He pz 10 1.185520 2 He pz + 5 1.185520 1 He pz 10 -1.185520 2 He pz Vector 9 Occ=0.000000D+00 E= 1.714699D-01 Symmetry=a1 - MO Center= 8.3D-36, -4.4D-16, 3.6D-16, r^2= 1.4D+00 + MO Center= 5.7D-17, -9.3D-16, 2.9D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.686707 1 He s 6 -0.686707 2 He s - 9 0.530520 2 He py 4 -0.530520 1 He py - 7 0.476352 2 He s 2 0.476352 1 He s + 1 0.686707 1 He s 6 0.686707 2 He s + 4 0.530520 1 He py 9 -0.530520 2 He py + 2 -0.476352 1 He s 7 -0.476352 2 He s Vector 10 Occ=0.000000D+00 E= 6.149760D-01 Symmetry=b2 - MO Center= -9.5D-33, -2.0D-15, 1.1D-15, r^2= 2.6D+00 + MO Center= -1.6D-31, 2.2D-16, -6.2D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 6.314579 1 He s 7 -6.314579 2 He s @@ -1972,68 +2184,71 @@ XC perdew91 ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-1.255941D+00 Symmetry=a1 - MO Center= -1.1D-21, 7.1D-17, 4.7D-17, r^2= 5.7D-01 + MO Center= 1.1D-26, 1.1D-16, 3.6D-17, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.567489 2 He s 1 0.567489 1 He s + 1 0.567489 1 He s 6 0.567489 2 He s + 2 0.094384 1 He s 7 0.094384 2 He s + 4 -0.031094 1 He py 9 0.031094 2 He py Vector 2 Occ=0.000000D+00 E=-9.756136D-01 Symmetry=b2 - MO Center= -1.2D-33, -2.1D-16, 2.9D-18, r^2= 6.9D-01 + MO Center= -4.7D-24, -2.4D-16, -2.5D-17, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.665763 2 He s 1 -0.665763 1 He s - 2 -0.263186 1 He s 7 0.263186 2 He s + 1 0.665763 1 He s 6 -0.665763 2 He s + 2 0.263186 1 He s 7 -0.263186 2 He s + 4 -0.028835 1 He py 9 -0.028835 2 He py Vector 3 Occ=0.000000D+00 E=-1.496317D-01 Symmetry=b1 - MO Center= 1.1D-21, 4.0D-44, 2.0D-58, r^2= 2.1D+00 + MO Center= -1.1D-26, -2.6D-39, -9.3D-53, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.551445 1 He px 8 0.551445 2 He px Vector 4 Occ=0.000000D+00 E=-1.496317D-01 Symmetry=a1 - MO Center= -8.6D-68, 0.0D+00, 8.3D-16, r^2= 2.1D+00 + MO Center= -8.8D-60, 0.0D+00, 8.7D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.551445 1 He pz 10 -0.551445 2 He pz + 5 0.551445 1 He pz 10 0.551445 2 He pz Vector 5 Occ=0.000000D+00 E=-4.508376D-03 Symmetry=a1 - MO Center= 2.4D-35, -4.4D-16, -4.0D-16, r^2= 3.1D+00 + MO Center= 2.6D-39, 3.4D-15, -4.2D-16, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.704646 2 He py 4 0.704646 1 He py + 4 0.704646 1 He py 9 -0.704646 2 He py 2 0.613078 1 He s 7 0.613078 2 He s - 6 -0.252603 2 He s 1 -0.252603 1 He s + 1 -0.252603 1 He s 6 -0.252603 2 He s Vector 6 Occ=0.000000D+00 E= 3.331270D-02 Symmetry=b2 - MO Center= 2.9D-18, 6.7D-16, 1.6D-15, r^2= 3.5D+00 + MO Center= -3.3D-17, -2.1D-15, 3.4D-15, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 -1.676336 1 He s 7 1.676336 2 He s - 4 1.622187 1 He py 9 1.622187 2 He py - 1 -0.350630 1 He s 6 0.350630 2 He s + 2 1.676336 1 He s 7 -1.676336 2 He s + 4 -1.622187 1 He py 9 -1.622187 2 He py + 1 0.350630 1 He s 6 -0.350630 2 He s Vector 7 Occ=0.000000D+00 E= 1.055075D-01 Symmetry=a2 - MO Center= -2.9D-18, 2.9D-35, 5.9D-50, r^2= 2.9D+00 + MO Center= 3.3D-17, -1.1D-33, 3.7D-48, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -1.185520 1 He px 8 1.185520 2 He px + 3 1.185520 1 He px 8 -1.185520 2 He px Vector 8 Occ=0.000000D+00 E= 1.055075D-01 Symmetry=b2 - MO Center= -1.1D-63, 0.0D+00, -9.7D-16, r^2= 2.9D+00 + MO Center= 9.6D-62, 0.0D+00, -3.2D-15, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -1.185520 1 He pz 10 1.185520 2 He pz + 5 1.185520 1 He pz 10 -1.185520 2 He pz Vector 9 Occ=0.000000D+00 E= 2.174774D-01 Symmetry=a1 - MO Center= 4.1D-34, -1.1D-15, -4.7D-16, r^2= 1.3D+00 + MO Center= 5.2D-35, -1.3D-16, -4.8D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.721503 2 He s 1 -0.721503 1 He s - 7 0.504398 2 He s 2 0.504398 1 He s - 9 0.495222 2 He py 4 -0.495222 1 He py + 1 0.721503 1 He s 6 0.721503 2 He s + 2 -0.504398 1 He s 7 -0.504398 2 He s + 4 0.495222 1 He py 9 -0.495222 2 He py Vector 10 Occ=0.000000D+00 E= 6.645457D-01 Symmetry=b2 - MO Center= -7.9D-35, 2.0D-15, -6.4D-16, r^2= 2.5D+00 + MO Center= -1.6D-34, -3.8D-15, -1.4D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 6.277190 1 He s 7 -6.277190 2 He s @@ -2075,15 +2290,78 @@ XC perdew91 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 + 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 2 0 0 -0.958810 -0.604016 -0.354794 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 0.409912 -3.079227 -1.316085 4.805224 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 1 1 0.000000 0.000000 -0.000000 0.000000 2 0 0 2 -0.958810 -0.604016 -0.354794 0.000000 + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 2 + No. of electrons : 3 + Alpha electrons : 2 + Beta electrons : 1 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 10 + number of shells: 6 + A Charge density fitting basis will be used. + CD basis - number of functions: 26 + number of shells: 12 + Convergence on energy requested: 1.00D-10 + 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 + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + he 0.35 49 6.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-13 + AO Gaussian exp screening on grid/accAOfunc: 23 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-11 + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -2106,8 +2384,8 @@ XC perdew91 atom coordinates gradient x y z x y z - 1 he 0.000000 1.096041 0.000000 0.000000 -0.014739 0.000000 - 2 he 0.000000 -1.096041 0.000000 0.000000 0.014739 0.000000 + 1 he 0.000000 1.096041 0.000000 0.000000 -0.014739 -0.000000 + 2 he 0.000000 -1.096041 0.000000 0.000000 0.014739 -0.000000 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | @@ -2117,7 +2395,7 @@ XC perdew91 | WALL | 0.00 | 0.00 | ---------------------------------------- - Task times cpu: 0.2s wall: 0.2s + Task times cpu: 0.1s wall: 0.1s NWChem Input Module @@ -2134,6 +2412,23 @@ XC perdew91 XC b3lyp + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + he modified:DZVP (DFT Orbital) 3 5 2s1p + + + Symmetry analysis of basis + -------------------------- + + a1 4 + a2 1 + b1 1 + b2 4 + Caching 1-el integrals General Information @@ -2153,9 +2448,9 @@ XC perdew91 A Charge density fitting basis will be used. CD basis - number of functions: 26 number of shells: 12 - Convergence on energy requested: 1.00D-10 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-10 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -2183,7 +2478,7 @@ XC perdew91 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -2195,11 +2490,11 @@ XC perdew91 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-13 + Density screening/tol_rho: 1.00D-13 AO Gaussian exp screening on grid/accAOfunc: 23 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-11 + Schwarz screening/accCoul: 1.00D-11 Loading old vectors from job with title : @@ -2232,39 +2527,38 @@ XC pbe96 1 a1 2 b2 3 b1 4 a1 5 a1 6 b2 7 a2 8 b2 9 a1 10 b2 - Time after variat. SCF: 0.9 + Time after variat. SCF: 0.7 3 Center 2 Electron Integral Information ---------------------------------------- Maximum number of 3-center 2e- integrals is: 2600. - This is reduced with Schwarz screening to: 1586. - Incore requires a per proc buffer size of: 5429. - The minimum integral buffer size is: 234 - Minimum dble words available (all nodes) is: 8387012 - This is reduced (for later use) to: 8211918 - Suggested buffer size is: 5429 + This is reduced with Schwarz screening to: 1950. + Incore requires a per proc buffer size of: 1301. + Minimum dble words available (all nodes) is: 26212708 + This is reduced (for later use) to: 26037264 + proc 0 Suggested buffer size is: 1301 + Max Suggested buffer size is: 1301 + no. integral batches is: 1000 - 0.005 MW buffer allocated for incore 3-center + 0.001 MW buffer allocated for incore 3-center 2e- integral storage on stack. - The percent of 3c 2e- integrals held in-core is: 100.00 - - Time prior to 1st pass: 0.9 + Time prior to 1st pass: 0.7 #quartets = 1.560D+02 #integrals = 4.020D+02 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/he2+.aoints.0 + Integral file = ./he2+.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 20851 + Max. records in memory = 2 Max. records in file = 91355 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 - Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/he2+.gridpts.0 + Grid_pts file = ./he2+.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 111204 + Max. records in memory = 5 Max. recs in file = 487191 !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated @@ -2278,16 +2572,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry fudging - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 4.02 4024832 - Stack Space remaining (MW): 4.19 4188646 + Heap Space remaining (MW): 12.91 12913016 + Stack Space remaining (MW): 13.10 13104636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0284335609 -6.85D+00 1.51D-03 2.45D-04 1.0 + d= 0,ls=0.0,diis 1 -5.0284335609 -6.85D+00 1.51D-03 2.45D-04 0.8 2.04D-03 5.10D-04 !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated @@ -2301,32 +2592,41 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry fudging - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - d= 0,ls=0.0,diis 2 -5.0287153169 -2.82D-04 5.86D-04 7.43D-06 1.0 + d= 0,ls=0.0,diis 2 -5.0287153169 -2.82D-04 5.86D-04 7.43D-06 0.8 3.16D-04 9.05D-06 - !! 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 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated Symmetry fudging - d= 0,ls=0.0,diis 3 -5.0287215331 -6.22D-06 1.23D-05 1.44D-09 1.0 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -5.0287215331 -6.22D-06 1.23D-05 1.44D-09 0.8 6.45D-06 4.37D-09 + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + !! scf_movecs_sym_adapt: 4 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 - d= 0,ls=0.0,diis 4 -5.0287215351 -1.95D-09 2.22D-06 2.99D-11 1.0 + d= 0,ls=0.0,diis 4 -5.0287215351 -1.95D-09 2.22D-06 2.99D-11 0.8 2.08D-07 7.75D-12 !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated @@ -2339,17 +2639,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 !! 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 5 -5.0287215351 -1.05D-11 1.17D-08 9.10D-16 1.0 + d= 0,ls=0.0,diis 5 -5.0287215351 -1.05D-11 1.17D-08 9.10D-16 0.8 5.02D-09 3.26D-15 - Total DFT energy = -5.028721535097 - One electron energy = -8.744784857839 + Total DFT energy = -5.028721535100 + One electron energy = -8.744784857840 Coulomb energy = 3.557340129763 - Exchange-Corr. energy = -1.666025941502 + Exchange-Corr. energy = -1.666025941505 Nuclear repulsion energy = 1.824749134482 Numeric. integr. density = 2.999999834793 @@ -2358,150 +2655,165 @@ File balance: exchanges= 0 moved= 0 time= 0.0 + 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=-1.472946D+00 Symmetry=a1 - MO Center= -1.3D-23, 2.8D-16, 6.9D-16, r^2= 5.5D-01 + MO Center= -6.2D-27, 1.2D-15, 6.9D-16, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.601131 1 He s 6 0.601131 2 He s + 2 0.065342 1 He s 7 0.065342 2 He s Vector 2 Occ=1.000000D+00 E=-1.209909D+00 Symmetry=b2 - MO Center= 1.5D-32, -1.8D-16, -7.4D-16, r^2= 6.4D-01 + MO Center= 9.9D-23, -1.5D-15, -7.8D-16, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.695447 2 He s 1 -0.695447 1 He s - 7 0.158474 2 He s 2 -0.158474 1 He s + 1 0.695447 1 He s 6 -0.695447 2 He s + 2 0.158474 1 He s 7 -0.158474 2 He s - Vector 3 Occ=0.000000D+00 E=-1.533061D-01 Symmetry=a1 - MO Center= -4.5D-66, 0.0D+00, -1.4D-14, r^2= 2.1D+00 + Vector 3 Occ=0.000000D+00 E=-1.533061D-01 Symmetry=b1 + MO Center= 6.2D-27, -5.2D-38, -2.5D-49, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.551445 1 He pz 10 -0.551445 2 He pz + 3 0.551445 1 He px 8 0.551445 2 He px - Vector 4 Occ=0.000000D+00 E=-1.533061D-01 Symmetry=b1 - MO Center= 1.3D-23, 4.2D-48, 5.6D-61, r^2= 2.1D+00 + Vector 4 Occ=0.000000D+00 E=-1.533061D-01 Symmetry=a1 + MO Center= 4.3D-55, 0.0D+00, -1.3D-14, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -0.551445 1 He px 8 -0.551445 2 He px + 5 0.551445 1 He pz 10 0.551445 2 He pz Vector 5 Occ=0.000000D+00 E=-2.827085D-02 Symmetry=a1 - MO Center= 5.4D-31, -1.8D-14, 6.3D-15, r^2= 3.1D+00 + MO Center= -1.7D-34, 1.1D-16, 6.1D-15, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.683461 2 He py 4 0.683461 1 He py + 4 0.683461 1 He py 9 -0.683461 2 He py 2 0.634271 1 He s 7 0.634271 2 He s - 6 -0.274156 2 He s 1 -0.274156 1 He s + 1 -0.274156 1 He s 6 -0.274156 2 He s Vector 6 Occ=0.000000D+00 E= 2.018924D-03 Symmetry=b2 - MO Center= -5.8D-31, 1.7D-14, 1.2D-14, r^2= 3.5D+00 + MO Center= 2.0D-18, 1.0D-15, 8.5D-15, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -1.599858 2 He s 2 1.599858 1 He s + 2 1.599858 1 He s 7 -1.599858 2 He s 4 -1.587589 1 He py 9 -1.587589 2 He py 1 0.335344 1 He s 6 -0.335344 2 He s - Vector 7 Occ=0.000000D+00 E= 9.133107D-02 Symmetry=b2 - MO Center= 4.6D-46, 0.0D+00, -8.1D-15, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 1.185520 1 He pz 10 -1.185520 2 He pz - - Vector 8 Occ=0.000000D+00 E= 9.133107D-02 Symmetry=a2 - MO Center= 7.4D-32, -9.1D-33, 1.5D-46, r^2= 2.9D+00 + Vector 7 Occ=0.000000D+00 E= 9.133107D-02 Symmetry=a2 + MO Center= -2.0D-18, -3.7D-36, 3.3D-50, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.185520 1 He px 8 -1.185520 2 He px - Vector 9 Occ=0.000000D+00 E= 1.958377D-01 Symmetry=a1 - MO Center= -1.4D-47, 1.6D-15, 6.6D-15, r^2= 1.4D+00 + Vector 8 Occ=0.000000D+00 E= 9.133107D-02 Symmetry=b2 + MO Center= -3.4D-63, 0.0D+00, -3.6D-15, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.685492 1 He s 6 -0.685492 2 He s - 4 -0.524696 1 He py 9 0.524696 2 He py - 2 0.482308 1 He s 7 0.482308 2 He s + 5 1.185520 1 He pz 10 -1.185520 2 He pz + + Vector 9 Occ=0.000000D+00 E= 1.958377D-01 Symmetry=a1 + MO Center= -2.2D-34, 4.9D-17, 6.5D-15, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.685492 1 He s 6 0.685492 2 He s + 4 0.524696 1 He py 9 -0.524696 2 He py + 2 -0.482308 1 He s 7 -0.482308 2 He s Vector 10 Occ=0.000000D+00 E= 6.382021D-01 Symmetry=b2 - MO Center= 2.0D-33, -4.4D-16, -2.9D-15, r^2= 2.6D+00 + MO Center= -7.0D-35, -3.1D-15, -4.1D-15, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -6.300621 2 He s 2 6.300621 1 He s - 9 -3.096242 2 He py 4 -3.096242 1 He py - 6 0.697506 2 He s 1 -0.697506 1 He s + 2 6.300621 1 He s 7 -6.300621 2 He s + 4 -3.096242 1 He py 9 -3.096242 2 He py + 1 -0.697506 1 He s 6 0.697506 2 He s DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-1.307474D+00 Symmetry=a1 - MO Center= 2.8D-22, 8.0D-17, 9.9D-16, r^2= 5.7D-01 + MO Center= 2.6D-28, 1.4D-17, 9.9D-16, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.558313 1 He s 6 0.558313 2 He s + 2 0.102179 1 He s 7 0.102179 2 He s + 4 -0.034517 1 He py 9 0.034517 2 He py Vector 2 Occ=0.000000D+00 E=-9.345262D-01 Symmetry=b2 - MO Center= -1.3D-22, -2.6D-16, -9.3D-16, r^2= 7.1D-01 + MO Center= -3.5D-22, 4.0D-16, -1.0D-15, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.650966 1 He s 6 -0.650966 2 He s - 7 -0.305076 2 He s 2 0.305076 1 He s + 2 0.305076 1 He s 7 -0.305076 2 He s + 4 -0.034886 1 He py 9 -0.034886 2 He py - Vector 3 Occ=0.000000D+00 E=-1.449048D-01 Symmetry=a1 - MO Center= 2.9D-63, 0.0D+00, -9.3D-15, r^2= 2.1D+00 + Vector 3 Occ=0.000000D+00 E=-1.449048D-01 Symmetry=b1 + MO Center= -2.6D-28, -1.2D-37, -2.0D-49, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.551445 1 He px 8 0.551445 2 He px + + Vector 4 Occ=0.000000D+00 E=-1.449048D-01 Symmetry=a1 + MO Center= -5.2D-54, 0.0D+00, -9.1D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.551445 1 He pz 10 0.551445 2 He pz - Vector 4 Occ=0.000000D+00 E=-1.449048D-01 Symmetry=b1 - MO Center= -2.8D-22, 1.9D-45, 2.4D-58, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 -0.551445 1 He px 8 -0.551445 2 He px - Vector 5 Occ=0.000000D+00 E=-8.510087D-03 Symmetry=a1 - MO Center= -1.7D-39, -6.6D-30, 3.9D-15, r^2= 3.1D+00 + MO Center= 5.5D-35, -1.0D-14, 3.8D-15, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.718473 1 He py 9 0.718473 2 He py - 7 -0.598273 2 He s 2 -0.598273 1 He s - 6 0.233725 2 He s 1 0.233725 1 He s + 4 0.718473 1 He py 9 -0.718473 2 He py + 2 0.598273 1 He s 7 0.598273 2 He s + 1 -0.233725 1 He s 6 -0.233725 2 He s Vector 6 Occ=0.000000D+00 E= 2.902812D-02 Symmetry=b2 - MO Center= 2.2D-22, 1.6D-15, 1.3D-14, r^2= 3.5D+00 + MO Center= 2.7D-37, 8.7D-15, 1.2D-14, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -1.871808 2 He s 2 1.871808 1 He s + 2 1.871808 1 He s 7 -1.871808 2 He s 4 -1.715758 1 He py 9 -1.715758 2 He py 1 0.340285 1 He s 6 -0.340285 2 He s - Vector 7 Occ=0.000000D+00 E= 1.042676D-01 Symmetry=b2 - MO Center= 2.0D-47, 0.0D+00, -8.1D-15, r^2= 2.9D+00 + Vector 7 Occ=0.000000D+00 E= 1.042676D-01 Symmetry=a2 + MO Center= 3.5D-22, -3.2D-46, -5.5D-58, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.185520 1 He px 8 -1.185520 2 He px + + Vector 8 Occ=0.000000D+00 E= 1.042676D-01 Symmetry=b2 + MO Center= -1.2D-66, 0.0D+00, -5.5D-15, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.185520 1 He pz 10 -1.185520 2 He pz - Vector 8 Occ=0.000000D+00 E= 1.042676D-01 Symmetry=a2 - MO Center= -9.0D-23, 2.6D-35, 2.5D-48, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 -1.185520 1 He px 8 1.185520 2 He px - Vector 9 Occ=0.000000D+00 E= 2.497294D-01 Symmetry=a1 - MO Center= 6.4D-49, 3.1D-16, 4.4D-15, r^2= 1.3D+00 + MO Center= -5.3D-34, 1.2D-15, 4.3D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.734900 1 He s 6 -0.734900 2 He s - 2 0.520403 1 He s 7 0.520403 2 He s - 4 -0.474703 1 He py 9 0.474703 2 He py + 1 0.734900 1 He s 6 0.734900 2 He s + 2 -0.520403 1 He s 7 -0.520403 2 He s + 4 0.474703 1 He py 9 -0.474703 2 He py Vector 10 Occ=0.000000D+00 E= 6.833952D-01 Symmetry=b2 - MO Center= -4.6D-34, -6.7D-16, -4.4D-15, r^2= 2.5D+00 + MO Center= -7.8D-35, -2.0D-15, -5.2D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 6.219787 1 He s 7 -6.219787 2 He s - 9 -3.026901 2 He py 4 -3.026901 1 He py - 6 0.736930 2 He s 1 -0.736930 1 He s + 4 -3.026901 1 He py 9 -3.026901 2 He py + 1 -0.736930 1 He s 6 0.736930 2 He s alpha - beta orbital overlaps @@ -2537,8 +2849,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 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 + 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 -0.961399 -0.594511 -0.366888 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 @@ -2548,7 +2860,73 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 0 0 2 -0.961399 -0.594511 -0.366888 0.000000 - Parallel integral file used 4 records with 0 large values + Parallel integral file used 2 records with 0 large values + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 2 + No. of electrons : 3 + Alpha electrons : 2 + Beta electrons : 1 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 10 + number of shells: 6 + A Charge density fitting basis will be used. + CD basis - number of functions: 26 + number of shells: 12 + Convergence on energy requested: 1.00D-10 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + he 0.35 49 6.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-13 + AO Gaussian exp screening on grid/accAOfunc: 23 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-11 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -2572,8 +2950,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 he 0.000000 1.096041 0.000000 0.000000 -0.007230 0.000000 - 2 he 0.000000 -1.096041 0.000000 0.000000 0.007230 0.000000 + 1 he 0.000000 1.096041 0.000000 0.000000 -0.007230 -0.000000 + 2 he 0.000000 -1.096041 0.000000 0.000000 0.007230 -0.000000 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | @@ -2583,7 +2961,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 | WALL | 0.00 | 0.00 | ---------------------------------------- - Task times cpu: 0.2s wall: 0.3s + Task times cpu: 0.1s wall: 0.1s NWChem Input Module @@ -2600,6 +2978,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0 XC ft97 + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + he modified:DZVP (DFT Orbital) 3 5 2s1p + + + Symmetry analysis of basis + -------------------------- + + a1 4 + a2 1 + b1 1 + b2 4 + Caching 1-el integrals General Information @@ -2619,9 +3014,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 A Charge density fitting basis will be used. CD basis - number of functions: 26 number of shells: 12 - Convergence on energy requested: 1.00D-10 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-10 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -2647,7 +3042,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -2659,11 +3054,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-13 + Density screening/tol_rho: 1.00D-13 AO Gaussian exp screening on grid/accAOfunc: 23 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-11 + Schwarz screening/accCoul: 1.00D-11 Loading old vectors from job with title : @@ -2680,8 +3075,8 @@ XC b3lyp Orbital symmetries: - 1 a1 2 b2 3 a1 4 b1 5 a1 - 6 b2 7 b2 8 a2 9 a1 10 b2 + 1 a1 2 b2 3 b1 4 a1 5 a1 + 6 b2 7 a2 8 b2 9 a1 10 b2 Symmetry analysis of molecular orbitals - initial beta @@ -2693,81 +3088,73 @@ XC b3lyp Orbital symmetries: - 1 a1 2 b2 3 a1 4 b1 5 a1 - 6 b2 7 b2 8 a2 9 a1 10 b2 + 1 a1 2 b2 3 b1 4 a1 5 a1 + 6 b2 7 a2 8 b2 9 a1 10 b2 - Time after variat. SCF: 1.1 + Time after variat. SCF: 0.8 3 Center 2 Electron Integral Information ---------------------------------------- Maximum number of 3-center 2e- integrals is: 2600. - This is reduced with Schwarz screening to: 1586. - Incore requires a per proc buffer size of: 5429. - The minimum integral buffer size is: 234 - Minimum dble words available (all nodes) is: 8387012 - This is reduced (for later use) to: 8211918 - Suggested buffer size is: 5429 + This is reduced with Schwarz screening to: 1950. + Incore requires a per proc buffer size of: 1301. + Minimum dble words available (all nodes) is: 26212708 + This is reduced (for later use) to: 26037264 + proc 0 Suggested buffer size is: 1301 + Max Suggested buffer size is: 1301 + no. integral batches is: 1000 - 0.005 MW buffer allocated for incore 3-center + 0.001 MW buffer allocated for incore 3-center 2e- integral storage on stack. - The percent of 3c 2e- integrals held in-core is: 100.00 + Time prior to 1st pass: 0.9 - Time prior to 1st pass: 1.1 - - Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/he2+.gridpts.0 + Grid_pts file = ./he2+.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 111204 + Max. records in memory = 5 Max. recs in file = 487191 - !! scf_movecs_sym_adapt: 2 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): 4.16 4155916 - Stack Space remaining (MW): 4.19 4188646 + Heap Space remaining (MW): 13.04 13044104 + Stack Space remaining (MW): 13.10 13104636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0388924025 -6.86D+00 5.71D-03 1.67D-04 1.1 + d= 0,ls=0.0,diis 1 -5.0388924025 -6.86D+00 5.71D-03 1.67D-04 0.9 2.04D-03 4.71D-04 !! 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 -5.0390858598 -1.93D-04 6.77D-04 1.36D-05 1.1 + d= 0,ls=0.0,diis 2 -5.0390858598 -1.93D-04 6.77D-04 1.36D-05 0.9 5.48D-05 3.89D-07 !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated Symmetry fudging + d= 0,ls=0.0,diis 3 -5.0390903013 -4.44D-06 1.95D-05 1.79D-09 0.9 + 4.43D-05 1.87D-07 !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - d= 0,ls=0.0,diis 3 -5.0390903013 -4.44D-06 1.95D-05 1.79D-09 1.2 - 4.43D-05 1.87D-07 + Symmetry fudging + d= 0,ls=0.0,diis 4 -5.0390903708 -6.95D-08 3.83D-06 1.36D-10 0.9 + 4.56D-07 8.55D-12 !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging - d= 0,ls=0.0,diis 4 -5.0390903708 -6.95D-08 3.83D-06 1.36D-10 1.2 - 4.56D-07 8.55D-12 - - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - - Symmetry fudging - d= 0,ls=0.0,diis 5 -5.0390903709 -4.89D-11 3.01D-09 4.46D-16 1.2 + d= 0,ls=0.0,diis 5 -5.0390903709 -4.89D-11 3.01D-09 4.46D-16 0.9 2.57D-09 6.48D-16 Total DFT energy = -5.039090370854 One electron energy = -8.751446610378 - Coulomb energy = 3.570867831564 - Exchange-Corr. energy = -1.683260726521 + Coulomb energy = 3.570867831565 + Exchange-Corr. energy = -1.683260726522 Nuclear repulsion energy = 1.824749134482 Numeric. integr. density = 2.999999845604 @@ -2776,148 +3163,164 @@ XC b3lyp + 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=-1.369124D+00 Symmetry=a1 - MO Center= -3.5D-21, 1.7D-15, -1.9D-14, r^2= 5.5D-01 + MO Center= 0.0D+00, 3.6D-17, -7.8D-14, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.602776 1 He s 6 0.602776 2 He s + 2 0.063222 1 He s 7 0.063222 2 He s Vector 2 Occ=1.000000D+00 E=-1.112724D+00 Symmetry=b2 - MO Center= -6.0D-32, -1.7D-15, -7.7D-15, r^2= 6.4D-01 + MO Center= -1.1D-32, -1.0D-16, -1.2D-15, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.697776 2 He s 1 0.697776 1 He s + 1 0.697776 1 He s 6 -0.697776 2 He s + 2 0.136295 1 He s 7 -0.136295 2 He s - Vector 3 Occ=0.000000D+00 E=-1.484111D-01 Symmetry=a1 - MO Center= 6.4D-60, 0.0D+00, -3.3D-13, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 -0.551445 1 He pz 10 -0.551445 2 He pz - - Vector 4 Occ=0.000000D+00 E=-1.484111D-01 Symmetry=b1 - MO Center= 3.5D-21, 3.3D-43, -1.2D-54, r^2= 2.1D+00 + Vector 3 Occ=0.000000D+00 E=-1.484111D-01 Symmetry=b1 + MO Center= 3.6D-32, 2.9D-35, -1.5D-46, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.551445 1 He px 8 0.551445 2 He px + Vector 4 Occ=0.000000D+00 E=-1.484111D-01 Symmetry=a1 + MO Center= -1.5D-56, 0.0D+00, -7.2D-13, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.551445 1 He pz 10 0.551445 2 He pz + Vector 5 Occ=0.000000D+00 E=-3.788663D-02 Symmetry=a1 - MO Center= 2.3D-31, 2.4D-14, 2.5D-14, r^2= 3.1D+00 + MO Center= 2.7D-33, -2.2D-16, -5.2D-13, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.676345 1 He py 9 -0.676345 2 He py - 7 0.640805 2 He s 2 0.640805 1 He s + 2 0.640805 1 He s 7 0.640805 2 He s 1 -0.281974 1 He s 6 -0.281974 2 He s Vector 6 Occ=0.000000D+00 E=-9.338237D-03 Symmetry=b2 - MO Center= -4.1D-17, -2.3D-14, -1.2D-13, r^2= 3.5D+00 + MO Center= 8.1D-49, 5.6D-16, 1.6D-13, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.587430 1 He s 7 -1.587430 2 He s - 9 -1.581463 2 He py 4 -1.581463 1 He py - 6 -0.336884 2 He s 1 0.336884 1 He s + 2 1.587430 1 He s 4 -1.581463 1 He py + 7 -1.587430 2 He s 9 -1.581463 2 He py + 1 0.336884 1 He s 6 -0.336884 2 He s - Vector 7 Occ=0.000000D+00 E= 8.708146D-02 Symmetry=b2 - MO Center= 1.3D-45, 0.0D+00, 8.8D-14, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 -1.185520 1 He pz 10 1.185520 2 He pz - - Vector 8 Occ=0.000000D+00 E= 8.708146D-02 Symmetry=a2 - MO Center= 4.1D-17, -6.8D-33, -4.2D-46, r^2= 2.9D+00 + Vector 7 Occ=0.000000D+00 E= 8.708146D-02 Symmetry=a2 + MO Center= -4.9D-33, 3.4D-68, -1.8D-79, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.185520 1 He px 8 -1.185520 2 He px - Vector 9 Occ=0.000000D+00 E= 1.926610D-01 Symmetry=a1 - MO Center= -2.6D-47, -1.8D-15, 3.2D-13, r^2= 1.4D+00 + Vector 8 Occ=0.000000D+00 E= 8.708146D-02 Symmetry=b2 + MO Center= 0.0D+00, 0.0D+00, -1.7D-13, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.680860 2 He s 1 -0.680860 1 He s - 9 0.533814 2 He py 4 -0.533814 1 He py - 7 0.473880 2 He s 2 0.473880 1 He s + 5 1.185520 1 He pz 10 -1.185520 2 He pz + + Vector 9 Occ=0.000000D+00 E= 1.926610D-01 Symmetry=a1 + MO Center= -5.5D-34, -6.2D-17, 1.3D-12, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.680860 1 He s 6 0.680860 2 He s + 4 0.533814 1 He py 9 -0.533814 2 He py + 2 -0.473880 1 He s 7 -0.473880 2 He s Vector 10 Occ=0.000000D+00 E= 6.223565D-01 Symmetry=b2 - MO Center= -3.3D-34, 2.0D-15, 4.2D-14, r^2= 2.6D+00 + MO Center= 9.5D-35, 2.7D-15, 8.1D-15, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 -6.304282 1 He s 7 6.304282 2 He s - 4 3.099371 1 He py 9 3.099371 2 He py - 1 0.694431 1 He s 6 -0.694431 2 He s + 2 6.304282 1 He s 7 -6.304282 2 He s + 4 -3.099371 1 He py 9 -3.099371 2 He py + 1 -0.694431 1 He s 6 0.694431 2 He s DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-1.266226D+00 Symmetry=a1 - MO Center= 1.2D-19, 8.8D-16, -5.3D-14, r^2= 5.7D-01 + MO Center= 0.0D+00, 1.7D-17, -9.2D-14, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.566264 1 He s 6 -0.566264 2 He s + 1 0.566264 1 He s 6 0.566264 2 He s + 2 0.095311 1 He s 7 0.095311 2 He s + 4 -0.031792 1 He py 9 0.031792 2 He py Vector 2 Occ=0.000000D+00 E=-9.858286D-01 Symmetry=b2 - MO Center= 9.5D-17, -7.3D-16, -1.3D-13, r^2= 6.9D-01 + MO Center= -3.2D-20, -1.4D-16, -3.7D-14, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.662978 2 He s 1 0.662978 1 He s - 7 -0.291207 2 He s 2 0.291207 1 He s + 1 0.662978 1 He s 6 -0.662978 2 He s + 2 0.291207 1 He s 7 -0.291207 2 He s + 4 -0.043210 1 He py 9 -0.043210 2 He py Vector 3 Occ=0.000000D+00 E=-1.416020D-01 Symmetry=a1 - MO Center= -1.3D-52, 0.0D+00, 1.5D-12, r^2= 2.1D+00 + MO Center= 4.7D-46, 0.0D+00, -1.3D-12, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.551445 1 He pz 10 -0.551445 2 He pz + 5 0.551445 1 He pz 10 0.551445 2 He pz Vector 4 Occ=0.000000D+00 E=-1.416020D-01 Symmetry=b1 - MO Center= -1.2D-19, -7.7D-40, -2.2D-50, r^2= 2.1D+00 + MO Center= -8.9D-33, -4.9D-37, -1.6D-47, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.551445 1 He px 8 0.551445 2 He px Vector 5 Occ=0.000000D+00 E=-3.969887D-03 Symmetry=a1 - MO Center= -1.9D-36, -1.1D-16, -9.3D-13, r^2= 3.1D+00 + MO Center= 1.8D-33, 3.9D-15, 6.7D-13, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.721074 1 He py 9 0.721074 2 He py - 7 -0.595570 2 He s 2 -0.595570 1 He s - 6 0.227995 2 He s 1 0.227995 1 He s + 4 0.721074 1 He py 9 -0.721074 2 He py + 2 0.595570 1 He s 7 0.595570 2 He s + 1 -0.227995 1 He s 6 -0.227995 2 He s Vector 6 Occ=0.000000D+00 E= 2.973095D-02 Symmetry=b2 - MO Center= -3.4D-17, 4.4D-16, 1.3D-11, r^2= 3.5D+00 + MO Center= -7.1D-17, -4.0D-15, -6.5D-12, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 -1.842871 1 He s 7 1.842871 2 He s - 4 1.703656 1 He py 9 1.703656 2 He py - 6 0.330742 2 He s 1 -0.330742 1 He s + 2 1.842871 1 He s 7 -1.842871 2 He s + 4 -1.703656 1 He py 9 -1.703656 2 He py + 1 0.330742 1 He s 6 -0.330742 2 He s Vector 7 Occ=0.000000D+00 E= 1.075164D-01 Symmetry=b2 - MO Center= -5.4D-47, 0.0D+00, -1.6D-11, r^2= 2.9D+00 + MO Center= 1.8D-47, 0.0D+00, 7.1D-12, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -1.185520 1 He pz 10 1.185520 2 He pz + 5 1.185520 1 He pz 10 -1.185520 2 He pz Vector 8 Occ=0.000000D+00 E= 1.075164D-01 Symmetry=a2 - MO Center= -6.2D-17, -1.6D-33, -3.3D-44, r^2= 2.9D+00 + MO Center= 7.1D-17, -5.4D-33, -3.4D-44, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -1.185520 1 He px 8 1.185520 2 He px + 3 1.185520 1 He px 8 -1.185520 2 He px Vector 9 Occ=0.000000D+00 E= 2.377408D-01 Symmetry=a1 - MO Center= 1.0D-35, -9.2D-17, -5.3D-13, r^2= 1.3D+00 + MO Center= 5.3D-35, 4.9D-17, 7.0D-13, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.730604 2 He s 1 -0.730604 1 He s - 7 0.524788 2 He s 2 0.524788 1 He s - 9 0.470934 2 He py 4 -0.470934 1 He py + 1 0.730604 1 He s 6 0.730604 2 He s + 2 -0.524788 1 He s 7 -0.524788 2 He s + 4 0.470934 1 He py 9 -0.470934 2 He py Vector 10 Occ=0.000000D+00 E= 6.793322D-01 Symmetry=b2 - MO Center= -4.3D-33, 3.9D-15, 2.2D-12, r^2= 2.5D+00 + MO Center= -1.0D-32, 5.6D-16, -6.1D-13, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 6.229086 1 He s 7 -6.229086 2 He s - 9 -3.033622 2 He py 4 -3.033622 1 He py + 4 -3.033622 1 He py 9 -3.033622 2 He py 1 -0.730538 1 He s 6 0.730538 2 He s @@ -2926,7 +3329,7 @@ XC b3lyp 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 4 3 5 6 8 7 9 10 overlap 0.999 0.999 1.000 1.000 0.996 0.999 1.000 1.000 0.995 0.999 @@ -2961,9 +3364,73 @@ XC b3lyp 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 0.423339 -3.066748 -1.315138 4.805224 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 1 1 0.000000 0.000000 -0.000000 0.000000 2 0 0 2 -0.946880 -0.590492 -0.356388 0.000000 + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 2 + No. of electrons : 3 + Alpha electrons : 2 + Beta electrons : 1 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 10 + number of shells: 6 + A Charge density fitting basis will be used. + CD basis - number of functions: 26 + number of shells: 12 + Convergence on energy requested: 1.00D-10 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Filatov Thiel 1997 Method XC Functional + Slater Exchange Functional 1.000 local + Filatov Thiel 1997 Method X Functional 1.000 non-local + Filatov Thiel 1997 Method C Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + he 0.35 49 6.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-13 + AO Gaussian exp screening on grid/accAOfunc: 23 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-11 + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -2997,7 +3464,7 @@ XC b3lyp | WALL | 0.00 | 0.00 | ---------------------------------------- - Task times cpu: 0.2s wall: 0.2s + Task times cpu: 0.1s wall: 0.1s NWChem Input Module @@ -3014,6 +3481,23 @@ XC b3lyp XC BOP + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + he modified:DZVP (DFT Orbital) 3 5 2s1p + + + Symmetry analysis of basis + -------------------------- + + a1 4 + a2 1 + b1 1 + b2 4 + Caching 1-el integrals General Information @@ -3033,9 +3517,9 @@ XC b3lyp A Charge density fitting basis will be used. CD basis - number of functions: 26 number of shells: 12 - Convergence on energy requested: 1.00D-10 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-10 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -3060,7 +3544,7 @@ XC b3lyp Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -3072,11 +3556,11 @@ XC b3lyp Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-13 + Density screening/tol_rho: 1.00D-13 AO Gaussian exp screening on grid/accAOfunc: 23 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-11 + Schwarz screening/accCoul: 1.00D-11 Loading old vectors from job with title : @@ -3093,8 +3577,8 @@ XC ft97 Orbital symmetries: - 1 a1 2 b2 3 a1 4 b1 5 a1 - 6 b2 7 b2 8 a2 9 a1 10 b2 + 1 a1 2 b2 3 b1 4 a1 5 a1 + 6 b2 7 a2 8 b2 9 a1 10 b2 Symmetry analysis of molecular orbitals - initial beta @@ -3109,47 +3593,46 @@ XC ft97 1 a1 2 b2 3 a1 4 b1 5 a1 6 b2 7 b2 8 a2 9 a1 10 b2 - Time after variat. SCF: 1.3 + Time after variat. SCF: 1.0 3 Center 2 Electron Integral Information ---------------------------------------- Maximum number of 3-center 2e- integrals is: 2600. - This is reduced with Schwarz screening to: 1586. - Incore requires a per proc buffer size of: 5429. - The minimum integral buffer size is: 234 - Minimum dble words available (all nodes) is: 8387012 - This is reduced (for later use) to: 8211918 - Suggested buffer size is: 5429 + This is reduced with Schwarz screening to: 1950. + Incore requires a per proc buffer size of: 1301. + Minimum dble words available (all nodes) is: 26212708 + This is reduced (for later use) to: 26037264 + proc 0 Suggested buffer size is: 1301 + Max Suggested buffer size is: 1301 + no. integral batches is: 1000 - 0.005 MW buffer allocated for incore 3-center + 0.001 MW buffer allocated for incore 3-center 2e- integral storage on stack. - The percent of 3c 2e- integrals held in-core is: 100.00 + Time prior to 1st pass: 1.0 - Time prior to 1st pass: 1.3 - - Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/he2+.gridpts.0 + Grid_pts file = ./he2+.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 111204 + Max. records in memory = 5 Max. recs in file = 487191 !! 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 + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 4.16 4155916 - Stack Space remaining (MW): 4.19 4188646 + Heap Space remaining (MW): 13.04 13044104 + Stack Space remaining (MW): 13.10 13104636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0361273861 -6.86D+00 2.65D-03 6.78D-05 1.3 + d= 0,ls=0.0,diis 1 -5.0361273861 -6.86D+00 2.65D-03 6.78D-05 1.0 8.03D-04 7.89D-05 !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated @@ -3159,42 +3642,38 @@ XC ft97 !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - !! 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 2 -5.0361801229 -5.27D-05 1.53D-04 2.05D-07 1.3 + d= 0,ls=0.0,diis 2 -5.0361801229 -5.27D-05 1.53D-04 2.05D-07 1.0 1.15D-04 1.20D-06 + !! scf_movecs_sym_adapt: 4 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 3 -5.0361806374 -5.15D-07 1.55D-05 6.64D-09 1.0 + 2.80D-06 1.20D-09 !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging - d= 0,ls=0.0,diis 3 -5.0361806374 -5.15D-07 1.55D-05 6.64D-09 1.3 - 2.80D-06 1.20D-09 !! 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 -5.0361806398 -2.37D-09 5.18D-07 5.09D-12 1.3 + d= 0,ls=0.0,diis 4 -5.0361806398 -2.37D-09 5.18D-07 5.09D-12 1.0 2.76D-07 8.91D-12 !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated @@ -3203,14 +3682,7 @@ XC ft97 !! 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 5 -5.0361806398 -4.23D-12 4.51D-09 4.88D-16 1.4 + d= 0,ls=0.0,diis 5 -5.0361806398 -4.22D-12 4.51D-09 4.88D-16 1.1 2.49D-09 6.73D-16 @@ -3226,144 +3698,160 @@ XC ft97 + 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=-1.371270D+00 Symmetry=a1 - MO Center= 0.0D+00, 6.1D-18, 9.8D-16, r^2= 5.5D-01 + MO Center= 1.2D-28, 1.7D-17, 9.8D-16, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.600600 1 He s 6 0.600600 2 He s + 2 0.065580 1 He s 7 0.065580 2 He s Vector 2 Occ=1.000000D+00 E=-1.116097D+00 Symmetry=b2 - MO Center= -3.8D-18, 6.5D-17, -1.1D-15, r^2= 6.5D-01 + MO Center= 1.1D-49, 5.9D-18, -1.1D-15, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.695743 1 He s 6 0.695743 2 He s + 1 0.695743 1 He s 6 -0.695743 2 He s + 2 0.148772 1 He s 7 -0.148772 2 He s Vector 3 Occ=0.000000D+00 E=-1.508689D-01 Symmetry=b1 - MO Center= 3.2D-41, 4.2D-54, -9.8D-65, r^2= 2.1D+00 + MO Center= -1.2D-28, 3.6D-58, 6.5D-71, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -0.551445 1 He px 8 -0.551445 2 He px + 3 0.551445 1 He px 8 0.551445 2 He px Vector 4 Occ=0.000000D+00 E=-1.508689D-01 Symmetry=a1 - MO Center= -6.8D-69, 0.0D+00, -2.1D-14, r^2= 2.1D+00 + MO Center= 7.5D-73, 0.0D+00, -2.1D-14, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.551445 1 He pz 10 -0.551445 2 He pz + 5 0.551445 1 He pz 10 0.551445 2 He pz Vector 5 Occ=0.000000D+00 E=-3.409852D-02 Symmetry=a1 - MO Center= -9.9D-32, 8.5D-15, 1.1D-14, r^2= 3.1D+00 + MO Center= 1.7D-45, 2.2D-16, 1.1D-14, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.675157 1 He py 9 0.675157 2 He py - 7 -0.641765 2 He s 2 -0.641765 1 He s - 1 0.284680 1 He s 6 0.284680 2 He s + 4 0.675157 1 He py 9 -0.675157 2 He py + 2 0.641765 1 He s 7 0.641765 2 He s + 1 -0.284680 1 He s 6 -0.284680 2 He s Vector 6 Occ=0.000000D+00 E=-3.413162D-03 Symmetry=b2 - MO Center= -9.7D-17, -8.3D-15, 1.2D-14, r^2= 3.5D+00 + MO Center= -5.2D-20, -5.6D-16, 1.2D-14, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.558986 2 He py 4 1.558986 1 He py - 2 -1.541948 1 He s 7 1.541948 2 He s - 6 0.342806 2 He s 1 -0.342806 1 He s + 4 -1.558986 1 He py 9 -1.558986 2 He py + 2 1.541948 1 He s 7 -1.541948 2 He s + 1 0.342806 1 He s 6 -0.342806 2 He s Vector 7 Occ=0.000000D+00 E= 8.996733D-02 Symmetry=a2 - MO Center= 1.0D-16, -3.6D-20, -2.1D-26, r^2= 2.9D+00 + MO Center= 5.2D-20, -2.4D-39, 3.0D-53, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -1.185520 1 He px 8 1.185520 2 He px + 3 1.185520 1 He px 8 -1.185520 2 He px Vector 8 Occ=0.000000D+00 E= 8.996733D-02 Symmetry=b2 - MO Center= -1.4D-24, 0.0D+00, -6.5D-15, r^2= 2.9D+00 + MO Center= 1.0D-63, 0.0D+00, -6.9D-15, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.185520 1 He pz 10 -1.185520 2 He pz Vector 9 Occ=0.000000D+00 E= 1.846444D-01 Symmetry=a1 - MO Center= -2.6D-34, 1.6D-15, 8.8D-15, r^2= 1.4D+00 + MO Center= 2.4D-45, -2.1D-16, 9.1D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.681656 1 He s 6 -0.681656 2 He s - 4 -0.535316 1 He py 9 0.535316 2 He py - 2 0.472258 1 He s 7 0.472258 2 He s + 1 0.681656 1 He s 6 0.681656 2 He s + 4 0.535316 1 He py 9 -0.535316 2 He py + 2 -0.472258 1 He s 7 -0.472258 2 He s Vector 10 Occ=0.000000D+00 E= 6.213272D-01 Symmetry=b2 - MO Center= 1.2D-26, -2.4D-15, -4.0D-15, r^2= 2.6D+00 + MO Center= 9.8D-37, 2.2D-16, -3.7D-15, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -6.315279 2 He s 2 6.315279 1 He s - 9 -3.110745 2 He py 4 -3.110745 1 He py - 6 0.693572 2 He s 1 -0.693572 1 He s + 2 6.315279 1 He s 7 -6.315279 2 He s + 4 -3.110745 1 He py 9 -3.110745 2 He py + 1 -0.693572 1 He s 6 0.693572 2 He s DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-1.262589D+00 Symmetry=a1 - MO Center= 1.5D-21, -6.0D-16, 1.3D-15, r^2= 5.7D-01 + MO Center= -1.0D-26, -4.1D-16, 1.3D-15, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.569691 2 He s 1 0.569691 1 He s + 1 0.569691 1 He s 6 0.569691 2 He s + 2 0.092924 1 He s 7 0.092924 2 He s + 4 -0.029417 1 He py 9 0.029417 2 He py Vector 2 Occ=0.000000D+00 E=-9.852047D-01 Symmetry=b2 - MO Center= -1.2D-17, 7.1D-16, -1.3D-15, r^2= 6.8D-01 + MO Center= 6.5D-22, 5.3D-16, -1.3D-15, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.666814 1 He s 6 0.666814 2 He s - 2 -0.262166 1 He s 7 0.262166 2 He s + 1 0.666814 1 He s 6 -0.666814 2 He s + 2 0.262166 1 He s 7 -0.262166 2 He s + 4 -0.029714 1 He py 9 -0.029714 2 He py Vector 3 Occ=0.000000D+00 E=-1.425682D-01 Symmetry=b1 - MO Center= -1.5D-21, 7.6D-44, 1.1D-56, r^2= 2.1D+00 + MO Center= 1.0D-26, -3.3D-37, -5.7D-49, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -0.551445 1 He px 8 -0.551445 2 He px + 3 0.551445 1 He px 8 0.551445 2 He px Vector 4 Occ=0.000000D+00 E=-1.425682D-01 Symmetry=a1 - MO Center= 1.3D-65, 0.0D+00, -1.1D-14, r^2= 2.1D+00 + MO Center= 1.2D-53, 0.0D+00, -1.1D-14, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.551445 1 He pz 10 0.551445 2 He pz Vector 5 Occ=0.000000D+00 E=-4.781657D-03 Symmetry=a1 - MO Center= -9.2D-39, -9.6D-30, 4.9D-15, r^2= 3.1D+00 + MO Center= 9.3D-34, -1.1D-15, 4.9D-15, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.707452 1 He py 9 -0.707452 2 He py - 7 0.610186 2 He s 2 0.610186 1 He s - 6 -0.248620 2 He s 1 -0.248620 1 He s + 2 0.610186 1 He s 7 0.610186 2 He s + 1 -0.248620 1 He s 6 -0.248620 2 He s Vector 6 Occ=0.000000D+00 E= 3.112699D-02 Symmetry=b2 - MO Center= -1.1D-32, -2.2D-16, 2.2D-14, r^2= 3.5D+00 + MO Center= 1.9D-16, 4.4D-16, 2.2D-14, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 -1.720615 1 He s 7 1.720615 2 He s - 4 1.644051 1 He py 9 1.644051 2 He py - 6 0.344350 2 He s 1 -0.344350 1 He s + 2 1.720615 1 He s 7 -1.720615 2 He s + 4 -1.644051 1 He py 9 -1.644051 2 He py + 1 0.344350 1 He s 6 -0.344350 2 He s Vector 7 Occ=0.000000D+00 E= 1.082026D-01 Symmetry=a2 - MO Center= 1.2D-17, -3.4D-17, 8.0D-26, r^2= 2.9D+00 + MO Center= -1.9D-16, -3.7D-32, 8.0D-46, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.185520 1 He px 8 -1.185520 2 He px Vector 8 Occ=0.000000D+00 E= 1.082026D-01 Symmetry=b2 - MO Center= 9.3D-23, 0.0D+00, -1.4D-14, r^2= 2.9D+00 + MO Center= -2.0D-59, 0.0D+00, -1.4D-14, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -1.185520 1 He pz 10 1.185520 2 He pz + 5 1.185520 1 He pz 10 -1.185520 2 He pz Vector 9 Occ=0.000000D+00 E= 2.239934D-01 Symmetry=a1 - MO Center= 8.7D-34, -1.8D-16, 4.8D-15, r^2= 1.3D+00 + MO Center= -1.3D-46, 2.7D-15, 4.7D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.721151 2 He s 1 -0.721151 1 He s - 7 0.508162 2 He s 2 0.508162 1 He s - 4 -0.491309 1 He py 9 0.491309 2 He py + 1 0.721151 1 He s 6 0.721151 2 He s + 2 -0.508162 1 He s 7 -0.508162 2 He s + 4 0.491309 1 He py 9 -0.491309 2 He py Vector 10 Occ=0.000000D+00 E= 6.655053D-01 Symmetry=b2 - MO Center= -3.6D-25, 1.1D-15, -6.3D-15, r^2= 2.5D+00 + MO Center= 1.1D-32, 1.3D-15, -6.5D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 6.265240 1 He s 7 -6.265240 2 He s @@ -3404,8 +3892,8 @@ XC ft97 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 + 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 -0.947004 -0.595053 -0.351951 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 @@ -3414,6 +3902,69 @@ XC ft97 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -0.947004 -0.595053 -0.351951 0.000000 + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 2 + No. of electrons : 3 + Alpha electrons : 2 + Beta electrons : 1 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 10 + number of shells: 6 + A Charge density fitting basis will be used. + CD basis - number of functions: 26 + number of shells: 12 + Convergence on energy requested: 1.00D-10 + 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 + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + he 0.35 49 6.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-13 + AO Gaussian exp screening on grid/accAOfunc: 23 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-11 + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -3436,8 +3987,8 @@ XC ft97 atom coordinates gradient x y z x y z - 1 he 0.000000 1.096041 0.000000 0.000000 -0.016661 0.000000 - 2 he 0.000000 -1.096041 0.000000 0.000000 0.016661 0.000000 + 1 he 0.000000 1.096041 0.000000 0.000000 -0.016661 -0.000000 + 2 he 0.000000 -1.096041 0.000000 0.000000 0.016661 -0.000000 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | @@ -3447,7 +3998,7 @@ XC ft97 | WALL | 0.00 | 0.00 | ---------------------------------------- - Task times cpu: 0.2s wall: 0.2s + Task times cpu: 0.1s wall: 0.1s NWChem Input Module @@ -3464,6 +4015,23 @@ XC ft97 XC TPSS03 + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + he modified:DZVP (DFT Orbital) 3 5 2s1p + + + Symmetry analysis of basis + -------------------------- + + a1 4 + a2 1 + b1 1 + b2 4 + Caching 1-el integrals General Information @@ -3483,9 +4051,9 @@ XC ft97 A Charge density fitting basis will be used. CD basis - number of functions: 26 number of shells: 12 - Convergence on energy requested: 1.00D-10 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-10 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -3509,7 +4077,7 @@ XC ft97 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -3521,11 +4089,11 @@ XC ft97 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-13 + Density screening/tol_rho: 1.00D-13 AO Gaussian exp screening on grid/accAOfunc: 23 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-11 + Schwarz screening/accCoul: 1.00D-11 Loading old vectors from job with title : @@ -3558,27 +4126,26 @@ XC BOP 1 a1 2 b2 3 b1 4 a1 5 a1 6 b2 7 a2 8 b2 9 a1 10 b2 - Time after variat. SCF: 1.4 + Time after variat. SCF: 1.1 3 Center 2 Electron Integral Information ---------------------------------------- Maximum number of 3-center 2e- integrals is: 2600. - This is reduced with Schwarz screening to: 1586. - Incore requires a per proc buffer size of: 5429. - The minimum integral buffer size is: 234 - Minimum dble words available (all nodes) is: 8387012 - This is reduced (for later use) to: 8211918 - Suggested buffer size is: 5429 + This is reduced with Schwarz screening to: 1950. + Incore requires a per proc buffer size of: 1301. + Minimum dble words available (all nodes) is: 26212708 + This is reduced (for later use) to: 26037264 + proc 0 Suggested buffer size is: 1301 + Max Suggested buffer size is: 1301 + no. integral batches is: 1000 - 0.005 MW buffer allocated for incore 3-center + 0.001 MW buffer allocated for incore 3-center 2e- integral storage on stack. - The percent of 3c 2e- integrals held in-core is: 100.00 + Time prior to 1st pass: 1.1 - Time prior to 1st pass: 1.4 - - Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/he2+.gridpts.0 + Grid_pts file = ./he2+.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 111204 + Max. records in memory = 5 Max. recs in file = 487191 !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated @@ -3596,70 +4163,73 @@ XC BOP Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 4.16 4155916 - Stack Space remaining (MW): 4.19 4188646 + Heap Space remaining (MW): 13.04 13044104 + Stack Space remaining (MW): 13.10 13104636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0285183415 -6.85D+00 1.98D-03 9.65D-05 1.6 + d= 0,ls=0.0,diis 1 -5.0285183415 -6.85D+00 1.98D-03 9.65D-05 1.1 1.23D-03 2.05D-04 !! 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 !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging - d= 0,ls=0.0,diis 2 -5.0286333071 -1.15D-04 1.89D-04 7.04D-07 1.8 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -5.0286333071 -1.15D-04 1.89D-04 7.04D-07 1.2 1.62D-04 2.54D-06 - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + !! 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 3 -5.0286345208 -1.21D-06 2.48D-05 7.52D-09 2.0 + d= 0,ls=0.0,diis 3 -5.0286345208 -1.21D-06 2.48D-05 7.52D-09 1.2 1.79D-06 2.60D-10 !! 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 - !! 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 -5.0286345233 -2.50D-09 7.48D-07 3.60D-11 2.1 - 5.91D-07 4.28D-11 - !! 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 -5.0286345233 -2.50D-09 7.48D-07 3.60D-11 1.2 + 5.91D-07 4.28D-11 !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging - d= 0,ls=0.0,diis 5 -5.0286345233 -2.44D-11 1.15D-08 1.51D-15 2.3 + + !! 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 5 -5.0286345233 -2.44D-11 1.15D-08 1.51D-15 1.2 2.10D-09 7.10D-16 @@ -3671,149 +4241,164 @@ XC BOP Numeric. integr. density = 2.999999843081 - Total iterative time = 0.9s + 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=-1.404806D+00 Symmetry=a1 - MO Center= -9.1D-22, 2.4D-16, -4.7D-17, r^2= 5.5D-01 + MO Center= 8.8D-28, 7.5D-16, 5.4D-16, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.603193 2 He s 1 -0.603193 1 He s + 1 0.603193 1 He s 6 0.603193 2 He s + 2 0.062499 1 He s 7 0.062499 2 He s Vector 2 Occ=1.000000D+00 E=-1.147377D+00 Symmetry=b2 - MO Center= 8.4D-17, -2.3D-16, -3.5D-16, r^2= 6.4D-01 + MO Center= -2.8D-21, -1.1D-15, 3.2D-16, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.697336 2 He s 1 0.697336 1 He s + 1 0.697336 1 He s 6 -0.697336 2 He s 2 0.153875 1 He s 7 -0.153875 2 He s - Vector 3 Occ=0.000000D+00 E=-1.582158D-01 Symmetry=a1 - MO Center= -8.3D-62, 0.0D+00, -3.7D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.551445 1 He pz 10 0.551445 2 He pz - - Vector 4 Occ=0.000000D+00 E=-1.582158D-01 Symmetry=b1 - MO Center= 9.1D-22, 1.2D-44, -1.0D-56, r^2= 2.1D+00 + Vector 3 Occ=0.000000D+00 E=-1.582158D-01 Symmetry=b1 + MO Center= -8.8D-28, -4.9D-37, 9.4D-49, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.551445 1 He px 8 0.551445 2 He px - Vector 5 Occ=0.000000D+00 E=-3.745252D-02 Symmetry=a1 - MO Center= -1.2D-35, -5.6D-16, 3.6D-15, r^2= 3.1D+00 + Vector 4 Occ=0.000000D+00 E=-1.582158D-01 Symmetry=a1 + MO Center= -2.1D-56, 0.0D+00, -4.5D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.681699 2 He py 4 -0.681699 1 He py - 2 -0.636033 1 He s 7 -0.636033 2 He s - 1 0.274478 1 He s 6 0.274478 2 He s + 5 0.551445 1 He pz 10 0.551445 2 He pz + + Vector 5 Occ=0.000000D+00 E=-3.745252D-02 Symmetry=a1 + MO Center= 4.9D-34, 3.3D-16, 1.5D-15, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.681699 1 He py 9 -0.681699 2 He py + 2 0.636033 1 He s 7 0.636033 2 He s + 1 -0.274478 1 He s 6 -0.274478 2 He s Vector 6 Occ=0.000000D+00 E=-6.997001D-03 Symmetry=b2 - MO Center= -1.0D-31, 6.7D-16, -2.5D-15, r^2= 3.5D+00 + MO Center= 1.1D-36, -1.0D-15, -1.9D-15, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -1.574683 1 He py 9 -1.574683 2 He py - 7 -1.573212 2 He s 2 1.573212 1 He s - 6 -0.336360 2 He s 1 0.336360 1 He s + 2 1.573212 1 He s 4 -1.574683 1 He py + 7 -1.573212 2 He s 9 -1.574683 2 He py + 1 0.336360 1 He s 6 -0.336360 2 He s - Vector 7 Occ=0.000000D+00 E= 8.596295D-02 Symmetry=b2 - MO Center= -1.3D-47, 0.0D+00, 1.9D-15, r^2= 2.9D+00 + Vector 7 Occ=0.000000D+00 E= 8.596295D-02 Symmetry=a2 + MO Center= 2.8D-21, -8.0D-45, 1.5D-56, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.185520 1 He px 8 -1.185520 2 He px + + Vector 8 Occ=0.000000D+00 E= 8.596295D-02 Symmetry=b2 + MO Center= -1.3D-66, 0.0D+00, 1.5D-15, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.185520 1 He pz 10 -1.185520 2 He pz - Vector 8 Occ=0.000000D+00 E= 8.596295D-02 Symmetry=a2 - MO Center= -8.4D-17, 8.0D-37, -1.5D-47, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 -1.185520 1 He px 8 1.185520 2 He px - Vector 9 Occ=0.000000D+00 E= 1.836912D-01 Symmetry=a1 - MO Center= 6.2D-38, -6.2D-17, 1.5D-16, r^2= 1.4D+00 + MO Center= 5.1D-34, -1.1D-15, 2.4D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.683548 1 He s 6 0.683548 2 He s - 9 -0.526940 2 He py 4 0.526940 1 He py - 7 -0.480361 2 He s 2 -0.480361 1 He s + 4 0.526940 1 He py 9 -0.526940 2 He py + 2 -0.480361 1 He s 7 -0.480361 2 He s Vector 10 Occ=0.000000D+00 E= 6.294337D-01 Symmetry=b2 - MO Center= 1.9D-33, 1.1D-15, 8.8D-16, r^2= 2.6D+00 + MO Center= -8.1D-39, 1.6D-15, -2.1D-18, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 -6.307441 1 He s 7 6.307441 2 He s - 9 3.102825 2 He py 4 3.102825 1 He py - 1 0.695127 1 He s 6 -0.695127 2 He s + 2 6.307441 1 He s 7 -6.307441 2 He s + 4 -3.102825 1 He py 9 -3.102825 2 He py + 1 -0.695127 1 He s 6 0.695127 2 He s DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-1.262045D+00 Symmetry=a1 - MO Center= -1.8D-20, 8.0D-16, 9.7D-17, r^2= 5.7D-01 + MO Center= 1.3D-33, 3.5D-18, 2.5D-16, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.564794 2 He s 1 -0.564794 1 He s + 1 0.564794 1 He s 6 0.564794 2 He s + 2 0.095602 1 He s 7 0.095602 2 He s + 4 -0.034271 1 He py 9 0.034271 2 He py Vector 2 Occ=0.000000D+00 E=-9.566942D-01 Symmetry=b2 - MO Center= -3.7D-32, -7.2D-16, 1.3D-16, r^2= 7.0D-01 + MO Center= -1.9D-20, -3.0D-16, 3.4D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.657668 2 He s 1 0.657668 1 He s - 7 -0.294529 2 He s 2 0.294529 1 He s + 1 0.657668 1 He s 6 -0.657668 2 He s + 2 0.294529 1 He s 7 -0.294529 2 He s + 4 -0.037626 1 He py 9 -0.037626 2 He py - Vector 3 Occ=0.000000D+00 E=-1.412028D-01 Symmetry=a1 - MO Center= -2.1D-59, 0.0D+00, 1.8D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 -0.551445 1 He pz 10 -0.551445 2 He pz - - Vector 4 Occ=0.000000D+00 E=-1.412028D-01 Symmetry=b1 - MO Center= 1.8D-20, 1.3D-41, 1.2D-55, r^2= 2.1D+00 + Vector 3 Occ=0.000000D+00 E=-1.412028D-01 Symmetry=b1 + MO Center= 7.7D-34, -3.4D-34, 1.4D-46, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.551445 1 He px 8 0.551445 2 He px - Vector 5 Occ=0.000000D+00 E= 2.784626D-04 Symmetry=a1 - MO Center= -1.1D-32, -5.3D-15, -2.2D-15, r^2= 3.1D+00 + Vector 4 Occ=0.000000D+00 E=-1.412028D-01 Symmetry=a1 + MO Center= -2.0D-52, 0.0D+00, -2.1D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.714422 2 He py 4 -0.714422 1 He py - 2 -0.602950 1 He s 7 -0.602950 2 He s - 6 0.237118 2 He s 1 0.237118 1 He s + 5 0.551445 1 He pz 10 0.551445 2 He pz + + Vector 5 Occ=0.000000D+00 E= 2.784626D-04 Symmetry=a1 + MO Center= -1.0D-32, -4.4D-16, -1.3D-15, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.714422 1 He py 9 -0.714422 2 He py + 2 0.602950 1 He s 7 0.602950 2 He s + 1 -0.237118 1 He s 6 -0.237118 2 He s Vector 6 Occ=0.000000D+00 E= 4.182211D-02 Symmetry=b2 - MO Center= -2.5D-19, 4.9D-15, 1.3D-14, r^2= 3.5D+00 + MO Center= 3.5D-16, 1.3D-15, 2.6D-15, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -1.772663 2 He s 2 1.772663 1 He s + 2 1.772663 1 He s 7 -1.772663 2 He s 4 -1.668492 1 He py 9 -1.668492 2 He py 1 0.345174 1 He s 6 -0.345174 2 He s - Vector 7 Occ=0.000000D+00 E= 1.105569D-01 Symmetry=b2 - MO Center= -2.4D-47, 0.0D+00, -1.2D-14, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 -1.185520 1 He pz 10 1.185520 2 He pz - - Vector 8 Occ=0.000000D+00 E= 1.105569D-01 Symmetry=a2 - MO Center= 2.5D-19, -4.9D-35, 7.5D-50, r^2= 2.9D+00 + Vector 7 Occ=0.000000D+00 E= 1.105569D-01 Symmetry=a2 + MO Center= -3.5D-16, -1.3D-31, 3.3D-46, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.185520 1 He px 8 -1.185520 2 He px - Vector 9 Occ=0.000000D+00 E= 2.415091D-01 Symmetry=a1 - MO Center= -1.5D-48, -1.1D-15, 3.0D-16, r^2= 1.3D+00 + Vector 8 Occ=0.000000D+00 E= 1.105569D-01 Symmetry=b2 + MO Center= 5.4D-61, 0.0D+00, -3.4D-15, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.728836 2 He s 1 0.728836 1 He s - 7 -0.516239 2 He s 2 -0.516239 1 He s - 9 -0.480796 2 He py 4 0.480796 1 He py + 5 1.185520 1 He pz 10 -1.185520 2 He pz + + Vector 9 Occ=0.000000D+00 E= 2.415091D-01 Symmetry=a1 + MO Center= -2.0D-32, -7.8D-16, 3.2D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.728836 1 He s 6 0.728836 2 He s + 2 -0.516239 1 He s 7 -0.516239 2 He s + 4 0.480796 1 He py 9 -0.480796 2 He py Vector 10 Occ=0.000000D+00 E= 6.863422D-01 Symmetry=b2 - MO Center= 3.7D-34, 1.0D-15, -1.0D-15, r^2= 2.5D+00 + MO Center= 7.1D-33, -2.9D-15, 4.3D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 6.249272 1 He s 7 -6.249272 2 He s @@ -3855,7 +4440,7 @@ XC BOP 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 + 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 2 0 0 -0.948301 -0.590006 -0.358294 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 @@ -3864,6 +4449,68 @@ XC BOP 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -0.948301 -0.590006 -0.358294 0.000000 + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 2 + No. of electrons : 3 + Alpha electrons : 2 + Beta electrons : 1 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 10 + number of shells: 6 + A Charge density fitting basis will be used. + CD basis - number of functions: 26 + number of shells: 12 + Convergence on energy requested: 1.00D-10 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + TPSS metaGGA Exchange Functional 1.000 + TPSS03 metaGGA Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + he 0.35 49 6.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-13 + AO Gaussian exp screening on grid/accAOfunc: 23 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-11 + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -3886,8 +4533,8 @@ XC BOP atom coordinates gradient x y z x y z - 1 he 0.000000 1.096041 0.000000 0.000000 -0.007293 0.000000 - 2 he 0.000000 -1.096041 0.000000 0.000000 0.007293 0.000000 + 1 he 0.000000 1.096041 0.000000 0.000000 -0.007293 -0.000000 + 2 he 0.000000 -1.096041 0.000000 0.000000 0.007293 -0.000000 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | @@ -3897,7 +4544,7 @@ XC BOP | WALL | 0.00 | 0.00 | ---------------------------------------- - Task times cpu: 1.2s wall: 1.3s + Task times cpu: 0.2s wall: 0.2s NWChem Input Module @@ -3914,6 +4561,23 @@ XC BOP XC PKZB + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + he modified:DZVP (DFT Orbital) 3 5 2s1p + + + Symmetry analysis of basis + -------------------------- + + a1 4 + a2 1 + b1 1 + b2 4 + Caching 1-el integrals General Information @@ -3933,9 +4597,9 @@ XC BOP A Charge density fitting basis will be used. CD basis - number of functions: 26 number of shells: 12 - Convergence on energy requested: 1.00D-10 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-10 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -3959,7 +4623,7 @@ XC BOP Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -3971,11 +4635,11 @@ XC BOP Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-13 + Density screening/tol_rho: 1.00D-13 AO Gaussian exp screening on grid/accAOfunc: 23 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-11 + Schwarz screening/accCoul: 1.00D-11 Loading old vectors from job with title : @@ -3992,8 +4656,8 @@ XC TPSS03 Orbital symmetries: - 1 a1 2 b2 3 a1 4 b1 5 a1 - 6 b2 7 b2 8 a2 9 a1 10 b2 + 1 a1 2 b2 3 b1 4 a1 5 a1 + 6 b2 7 a2 8 b2 9 a1 10 b2 Symmetry analysis of molecular orbitals - initial beta @@ -4005,30 +4669,29 @@ XC TPSS03 Orbital symmetries: - 1 a1 2 b2 3 a1 4 b1 5 a1 - 6 b2 7 b2 8 a2 9 a1 10 b2 + 1 a1 2 b2 3 b1 4 a1 5 a1 + 6 b2 7 a2 8 b2 9 a1 10 b2 - Time after variat. SCF: 2.6 + Time after variat. SCF: 1.3 3 Center 2 Electron Integral Information ---------------------------------------- Maximum number of 3-center 2e- integrals is: 2600. - This is reduced with Schwarz screening to: 1586. - Incore requires a per proc buffer size of: 5429. - The minimum integral buffer size is: 234 - Minimum dble words available (all nodes) is: 8387012 - This is reduced (for later use) to: 8211918 - Suggested buffer size is: 5429 + This is reduced with Schwarz screening to: 1950. + Incore requires a per proc buffer size of: 1301. + Minimum dble words available (all nodes) is: 26212708 + This is reduced (for later use) to: 26037264 + proc 0 Suggested buffer size is: 1301 + Max Suggested buffer size is: 1301 + no. integral batches is: 1000 - 0.005 MW buffer allocated for incore 3-center + 0.001 MW buffer allocated for incore 3-center 2e- integral storage on stack. - The percent of 3c 2e- integrals held in-core is: 100.00 + Time prior to 1st pass: 1.3 - Time prior to 1st pass: 2.6 - - Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/he2+.gridpts.0 + Grid_pts file = ./he2+.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 111204 + Max. records in memory = 5 Max. recs in file = 487191 !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated @@ -4042,29 +4705,29 @@ XC TPSS03 Symmetry fudging + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 4.16 4155916 - Stack Space remaining (MW): 4.19 4188646 + Heap Space remaining (MW): 13.04 13044104 + Stack Space remaining (MW): 13.10 13104636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0133666208 -6.84D+00 2.63D-03 5.02D-04 2.6 + d= 0,ls=0.0,diis 1 -5.0133666208 -6.84D+00 2.63D-03 5.02D-04 1.3 1.63D-03 3.47D-04 !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - - !! 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 - d= 0,ls=0.0,diis 2 -5.0136892280 -3.23D-04 2.21D-05 7.06D-08 2.6 + d= 0,ls=0.0,diis 2 -5.0136892280 -3.23D-04 2.21D-05 7.06D-08 1.3 2.82D-04 7.74D-06 !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated @@ -4077,23 +4740,20 @@ XC TPSS03 !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging - d= 0,ls=0.0,diis 3 -5.0136918857 -2.66D-06 7.00D-05 1.25D-07 2.7 + d= 0,ls=0.0,diis 3 -5.0136918857 -2.66D-06 7.00D-05 1.25D-07 1.3 1.12D-05 2.08D-08 !! 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 - - !! 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 -5.0136919293 -4.36D-08 1.02D-06 9.80D-12 2.7 + d= 0,ls=0.0,diis 4 -5.0136919293 -4.36D-08 1.02D-06 9.80D-12 1.4 6.40D-07 4.50D-11 !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated @@ -4109,7 +4769,7 @@ XC TPSS03 !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - d= 0,ls=0.0,diis 5 -5.0136919294 -1.85D-11 2.72D-08 2.34D-15 2.7 + d= 0,ls=0.0,diis 5 -5.0136919294 -1.86D-11 2.72D-08 2.34D-15 1.4 2.87D-09 1.01D-15 @@ -4121,68 +4781,80 @@ XC TPSS03 Numeric. integr. density = 2.999999841787 - Total iterative time = 0.2s + 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=-1.363872D+00 Symmetry=a1 - MO Center= 8.5D-18, -1.2D-15, 2.7D-16, r^2= 5.5D-01 + MO Center= 3.3D-27, 7.8D-16, 7.4D-16, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.598200 2 He s 1 0.598200 1 He s + 1 0.598200 1 He s 6 0.598200 2 He s + 2 0.068851 1 He s 7 0.068851 2 He s Vector 2 Occ=1.000000D+00 E=-1.108505D+00 Symmetry=b2 - MO Center= 6.9D-25, 1.3D-15, 9.0D-17, r^2= 6.5D-01 + MO Center= -8.9D-21, -7.6D-16, 6.3D-16, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.691950 1 He s 6 0.691950 2 He s - 2 -0.161808 1 He s 7 0.161808 2 He s + 1 0.691950 1 He s 6 -0.691950 2 He s + 2 0.161808 1 He s 7 -0.161808 2 He s Vector 3 Occ=0.000000D+00 E=-1.545163D-01 Symmetry=b1 - MO Center= -8.5D-18, 1.7D-36, 9.0D-50, r^2= 2.1D+00 + MO Center= -3.3D-27, -9.6D-38, 1.3D-48, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -0.551445 1 He px 8 -0.551445 2 He px + 3 0.551445 1 He px 8 0.551445 2 He px Vector 4 Occ=0.000000D+00 E=-1.545163D-01 Symmetry=a1 - MO Center= 1.9D-63, 0.0D+00, -1.2D-15, r^2= 2.1D+00 + MO Center= -2.2D-51, 0.0D+00, -7.6D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.551445 1 He pz 10 -0.551445 2 He pz + 5 0.551445 1 He pz 10 0.551445 2 He pz Vector 5 Occ=0.000000D+00 E=-3.626311D-02 Symmetry=a1 - MO Center= 1.5D-32, 4.2D-15, -1.5D-16, r^2= 3.1D+00 + MO Center= -2.0D-34, 1.1D-16, 2.8D-15, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.680763 1 He py 9 0.680763 2 He py - 7 -0.636566 2 He s 2 -0.636566 1 He s - 1 0.279721 1 He s 6 0.279721 2 He s + 4 0.680763 1 He py 9 -0.680763 2 He py + 2 0.636566 1 He s 7 0.636566 2 He s + 1 -0.279721 1 He s 6 -0.279721 2 He s Vector 6 Occ=0.000000D+00 E=-7.486792D-03 Symmetry=b2 - MO Center= -1.6D-32, -3.9D-15, 4.1D-16, r^2= 3.5D+00 + MO Center= 2.0D-36, -5.0D-29, -8.0D-15, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.623679 1 He s 7 -1.623679 2 He s - 9 -1.598831 2 He py 4 -1.598831 1 He py - 6 -0.337021 2 He s 1 0.337021 1 He s + 4 -1.598831 1 He py 9 -1.598831 2 He py + 1 0.337021 1 He s 6 -0.337021 2 He s Vector 7 Occ=0.000000D+00 E= 8.582153D-02 Symmetry=a2 - MO Center= -6.9D-25, -7.2D-35, -1.8D-50, r^2= 2.9D+00 + MO Center= 8.9D-21, -2.1D-44, 2.9D-55, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.185520 1 He px 8 -1.185520 2 He px Vector 8 Occ=0.000000D+00 E= 8.582153D-02 Symmetry=b2 - MO Center= 6.9D-64, 0.0D+00, -5.2D-16, r^2= 2.9D+00 + MO Center= 3.8D-65, 0.0D+00, 6.5D-15, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.185520 1 He pz 10 -1.185520 2 He pz Vector 9 Occ=0.000000D+00 E= 1.997051D-01 Symmetry=a1 - MO Center= 4.1D-34, 8.5D-16, 1.1D-15, r^2= 1.4D+00 + MO Center= -5.8D-35, -8.3D-17, 4.1D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.685807 1 He s 6 0.685807 2 He s @@ -4190,85 +4862,87 @@ XC TPSS03 2 -0.478784 1 He s 7 -0.478784 2 He s Vector 10 Occ=0.000000D+00 E= 6.349094D-01 Symmetry=b2 - MO Center= 5.7D-34, -2.2D-15, 1.8D-17, r^2= 2.6D+00 + MO Center= 1.0D-37, 2.4D-15, 8.7D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 6.294439 1 He s 7 -6.294439 2 He s - 9 -3.090455 2 He py 4 -3.090455 1 He py - 6 0.700171 2 He s 1 -0.700171 1 He s + 4 -3.090455 1 He py 9 -3.090455 2 He py + 1 -0.700171 1 He s 6 0.700171 2 He s DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-1.263241D+00 Symmetry=a1 - MO Center= -2.8D-19, 1.0D-16, 9.7D-17, r^2= 5.7D-01 + MO Center= 5.0D-26, 1.4D-16, -8.6D-17, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.571664 2 He s 1 0.571664 1 He s + 1 0.571664 1 He s 6 0.571664 2 He s + 2 0.091313 1 He s 7 0.091313 2 He s + 4 -0.028513 1 He py 9 0.028513 2 He py Vector 2 Occ=0.000000D+00 E=-1.001057D+00 Symmetry=b2 - MO Center= -8.3D-20, -1.7D-16, 4.7D-17, r^2= 6.7D-01 + MO Center= -6.3D-23, 1.1D-17, -1.4D-16, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.673834 1 He s 6 -0.673834 2 He s - 7 -0.236982 2 He s 2 0.236982 1 He s + 2 0.236982 1 He s 7 -0.236982 2 He s - Vector 3 Occ=0.000000D+00 E=-1.423050D-01 Symmetry=a1 - MO Center= 5.7D-56, 0.0D+00, 1.1D-15, r^2= 2.1D+00 + Vector 3 Occ=0.000000D+00 E=-1.423050D-01 Symmetry=b1 + MO Center= -5.0D-26, -1.9D-39, -4.2D-52, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.551445 1 He pz 10 -0.551445 2 He pz + 3 0.551445 1 He px 8 0.551445 2 He px - Vector 4 Occ=0.000000D+00 E=-1.423050D-01 Symmetry=b1 - MO Center= 2.8D-19, 2.1D-39, 2.9D-53, r^2= 2.1D+00 + Vector 4 Occ=0.000000D+00 E=-1.423050D-01 Symmetry=a1 + MO Center= -6.8D-61, 0.0D+00, -5.0D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -0.551445 1 He px 8 -0.551445 2 He px + 5 0.551445 1 He pz 10 0.551445 2 He pz Vector 5 Occ=0.000000D+00 E= 1.341542D-04 Symmetry=a1 - MO Center= -1.7D-36, -4.9D-33, -1.1D-16, r^2= 3.1D+00 + MO Center= 2.9D-35, -6.7D-15, -2.1D-15, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.704550 1 He py 9 0.704550 2 He py - 7 -0.613197 2 He s 2 -0.613197 1 He s - 6 0.252539 2 He s 1 0.252539 1 He s + 4 0.704550 1 He py 9 -0.704550 2 He py + 2 0.613197 1 He s 7 0.613197 2 He s + 1 -0.252539 1 He s 6 -0.252539 2 He s Vector 6 Occ=0.000000D+00 E= 3.213524D-02 Symmetry=b2 - MO Center= 2.6D-32, 3.3D-16, 4.6D-15, r^2= 3.5D+00 + MO Center= -7.8D-17, 6.8D-15, 7.3D-15, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.699504 1 He s 7 -1.699504 2 He s 4 -1.634449 1 He py 9 -1.634449 2 He py - 6 -0.341405 2 He s 1 0.341405 1 He s + 1 0.341405 1 He s 6 -0.341405 2 He s Vector 7 Occ=0.000000D+00 E= 1.105384D-01 Symmetry=a2 - MO Center= 8.3D-20, 2.7D-35, 3.0D-49, r^2= 2.9D+00 + MO Center= 7.8D-17, -6.1D-33, 4.5D-47, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.185520 1 He px 8 -1.185520 2 He px Vector 8 Occ=0.000000D+00 E= 1.105384D-01 Symmetry=b2 - MO Center= -5.3D-62, 0.0D+00, -4.6D-15, r^2= 2.9D+00 + MO Center= 1.8D-61, 0.0D+00, -6.0D-15, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -1.185520 1 He pz 10 1.185520 2 He pz + 5 1.185520 1 He pz 10 -1.185520 2 He pz Vector 9 Occ=0.000000D+00 E= 2.361846D-01 Symmetry=a1 - MO Center= 7.7D-49, 7.3D-17, -1.1D-15, r^2= 1.3D+00 + MO Center= 3.0D-35, -3.5D-18, 2.6D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.718222 1 He s 6 -0.718222 2 He s - 2 0.504819 1 He s 7 0.504819 2 He s - 9 0.495515 2 He py 4 -0.495515 1 He py + 1 0.718222 1 He s 6 0.718222 2 He s + 2 -0.504819 1 He s 7 -0.504819 2 He s + 4 0.495515 1 He py 9 -0.495515 2 He py Vector 10 Occ=0.000000D+00 E= 6.805295D-01 Symmetry=b2 - MO Center= -9.3D-34, 2.2D-16, 2.5D-17, r^2= 2.5D+00 + MO Center= -1.6D-33, 1.3D-15, -1.2D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -6.272002 2 He s 2 6.272002 1 He s - 9 -3.071676 2 He py 4 -3.071676 1 He py - 6 0.715547 2 He s 1 -0.715547 1 He s + 2 6.272002 1 He s 7 -6.272002 2 He s + 4 -3.071676 1 He py 9 -3.071676 2 He py + 1 -0.715547 1 He s 6 0.715547 2 He s alpha - beta orbital overlaps @@ -4276,7 +4950,7 @@ XC TPSS03 alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 overlap 0.999 1.000 1.000 1.000 0.999 1.000 1.000 1.000 0.998 1.000 @@ -4304,16 +4978,78 @@ XC TPSS03 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 + 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 -0.951451 -0.602038 -0.349413 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 0.400599 -3.084870 -1.319755 4.805224 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -0.951451 -0.602038 -0.349413 0.000000 + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 2 + No. of electrons : 3 + Alpha electrons : 2 + Beta electrons : 1 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 10 + number of shells: 6 + A Charge density fitting basis will be used. + CD basis - number of functions: 26 + number of shells: 12 + Convergence on energy requested: 1.00D-10 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PKZB metaGGA Exchange Functional 1.000 + PKZB99 metaGGA Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + he 0.35 49 6.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-13 + AO Gaussian exp screening on grid/accAOfunc: 23 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-11 + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -4336,8 +5072,8 @@ XC TPSS03 atom coordinates gradient x y z x y z - 1 he 0.000000 1.096041 0.000000 0.000000 -0.020834 0.000000 - 2 he 0.000000 -1.096041 0.000000 0.000000 0.020834 0.000000 + 1 he 0.000000 1.096041 0.000000 0.000000 -0.020834 -0.000000 + 2 he 0.000000 -1.096041 0.000000 0.000000 0.020834 -0.000000 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | @@ -4348,6 +5084,12 @@ XC TPSS03 ---------------------------------------- Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -4358,11 +5100,12 @@ XC TPSS03 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 3467 3467 1.88e+04 9364 2598 0 0 1769 -number of processes/call 1.12e+00 1.17e+00 1.04e+00 0.00e+00 0.00e+00 -bytes total: 4.96e+06 2.40e+06 6.27e+05 0.00e+00 0.00e+00 1.42e+04 -bytes remote: 7.29e+05 7.53e+05 7.51e+04 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 50400 bytes +calls: 3402 3402 2.65e+04 1.08e+04 8804 0 0 2056 +number of processes/call 1.07e+00 1.06e+00 1.10e+00 0.00e+00 0.00e+00 +bytes total: 6.71e+06 2.79e+06 3.07e+06 0.00e+00 0.00e+00 1.64e+04 +bytes remote: 8.97e+05 5.90e+05 4.60e+05 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 52000 bytes + MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -4371,20 +5114,13 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 30 54 + maximum number of blocks 28 58 current total bytes 0 0 - maximum total bytes 1355784 22510120 - maximum total K-bytes 1356 22511 + maximum total bytes 1552904 22510280 + maximum total K-bytes 1553 22511 maximum total M-bytes 2 23 - NWChem Input Module - ------------------- - - - - - CITATION -------- Please cite the following reference when publishing @@ -4398,20 +5134,25 @@ MA usage statistics: Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 - AUTHORS & CONTRIBUTORS - ---------------------- - E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, - M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, - J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, - R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, - V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, - Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, - G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, - R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, - D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, - K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, - B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, - X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. + AUTHORS + ------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, + Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, + T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, + P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, + M. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, + D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. - Total times cpu: 2.8s wall: 3.4s + Total times cpu: 1.2s wall: 1.4s