diff --git a/QA/tests/dft_ar2p_wb97/dft_ar2p_wb97.nw b/QA/tests/dft_ar2p_wb97/dft_ar2p_wb97.nw new file mode 100644 index 0000000000..b89f113035 --- /dev/null +++ b/QA/tests/dft_ar2p_wb97/dft_ar2p_wb97.nw @@ -0,0 +1,42 @@ +echo +start ar2p + +charge +1 +#table XI of doi:10.1063/1.2834918 +#De=E(X)+E(X+)−E(X2+,Re) +#627.51*(1054.586078898491-526.974618482291-527.552649300155)=36.90 + + +geometry ar +ar 0. 0. 0. +end +geometry ar2 +ar 0. 1.25 0. +ar 0. -1.25 0. +end + +basis "ao basis" spherical +* library aug-cc-pvqz +end + +set geometry ar2 +dft +mult 2 +xc wb97 +grid xfine +convergence energy 1d-9 +noprint "final vectors analysis" multipole +end +task dft optimize + +set geometry ar +dft +mult 2 +end +task dft + +charge 0 +dft +mult 1 +end +task dft diff --git a/QA/tests/dft_ar2p_wb97/dft_ar2p_wb97.out b/QA/tests/dft_ar2p_wb97/dft_ar2p_wb97.out new file mode 100644 index 0000000000..d7f67cd822 --- /dev/null +++ b/QA/tests/dft_ar2p_wb97/dft_ar2p_wb97.out @@ -0,0 +1,3257 @@ + argument 1 = ar2p.nw + NWChem w/ OpenMP: maximum threads = 1 + + + +============================== echo of input deck ============================== +echo +start ar2p + +charge +1 +#table XI of doi:10.1063/1.2834918 +#De=E(X)+E(X+)−E(X2+,Re) + + +geometry ar +ar 0. 0. 0. +end +geometry ar2 +ar 0. 1.25 0. +ar 0. -1.25 0. +end + +basis "ao basis" spherical +* library aug-cc-pvqz +end + +set geometry ar2 +dft +mult 2 +xc wb97 +grid xfine +convergence energy 1d-9 +noprint "final vectors analysis" multipole +end +task dft optimize + +set geometry ar +dft +mult 2 +end +task dft + +charge 0 +dft +mult 1 +end +task dft +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 7.0.1 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2020 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = t26.emsl.pnl.gov + program = ../bin/LINUX64/nwchem + date = Tue Jun 8 23:07:24 2021 + + compiled = Tue_Jun_08_23:04:18_2021 + source = /home/edo/tahoma/nwchem-ompi + nwchem branch = 7.0.0 + nwchem revision = nwchem_on_git-2392-ge887fb6 + ga revision = v5.7.2-379-ge5b24ca + use scalapack = T + input = ar2p.nw + prefix = ar2p. + data base = /dev/shm/ar2p.db + status = startup + nproc = 36 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107198 doubles = 100.0 Mbytes + stack = 13107195 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428793 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = /dev/shm + 0 scratch = /dev/shm + + + + + NWChem Input Module + ------------------- + + + + Scaling coordinates for geometry "ar" by 1.889725989 + (inverse scale = 0.529177249) + + + + Geometry "ar" -> "" + ------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 ar 18.0000 0.00000000 0.00000000 0.00000000 + + Atomic Mass + ----------- + + ar 39.962400 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + XYZ format geometry + ------------------- + 1 + ar + ar 0.00000000 0.00000000 0.00000000 + + + Scaling coordinates for geometry "ar2" by 1.889725989 + (inverse scale = 0.529177249) + + ORDER OF PRIMARY AXIS IS BEING SET TO 4 + D4H symmetry detected + + ------ + auto-z + ------ + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + + Geometry "ar2" -> " " + ---------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 ar 18.0000 0.00000000 0.00000000 1.25000000 + 2 ar 18.0000 0.00000000 0.00000000 -1.25000000 + + Atomic Mass + ----------- + + ar 39.962400 + + + Effective nuclear repulsion energy (a.u.) 68.5813714704 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D4h + Group number 28 + Group order 16 + No. of unique centers 1 + + Symmetry unique atoms + + 1 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 2.50000 + + + XYZ format geometry + ------------------- + 2 + ar2 + ar 0.00000000 0.00000000 1.25000000 + ar 0.00000000 0.00000000 -1.25000000 + + + + Summary of "ao basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * aug-cc-pvqz on all atoms + + + + + NWChem Geometry Optimization + ---------------------------- + + + no constraints, skipping 0.000000000000000E+000 + maximum gradient threshold (gmax) = 0.000450 + rms gradient threshold (grms) = 0.000300 + maximum cartesian step threshold (xmax) = 0.001800 + rms cartesian step threshold (xrms) = 0.001200 + fixed trust radius (trust) = 0.300000 + maximum step size to saddle (sadstp) = 0.100000 + energy precision (eprec) = 5.0D-06 + maximum number of steps (nptopt) = 20 + initial hessian option (inhess) = 0 + line search option (linopt) = 1 + hessian update option (modupd) = 1 + saddle point option (modsad) = 0 + initial eigen-mode to follow (moddir) = 0 + initial variable to follow (vardir) = 0 + follow first negative mode (firstneg) = T + apply conjugacy (opcg) = F + source of zmatrix = autoz + + + ------------------- + Energy Minimization + ------------------- + + + Names of Z-matrix variables + 1 + + Variables with the same non-blank name are constrained to be equal + + + Using diagonal initial Hessian + Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 + + -------- + Step 0 + -------- + + + Geometry "geometry" -> "ar2" + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 ar 18.0000 0.00000000 0.00000000 1.25000000 + 2 ar 18.0000 0.00000000 0.00000000 -1.25000000 + + Atomic Mass + ----------- + + ar 39.962400 + + + Effective nuclear repulsion energy (a.u.) 68.5813714704 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D4h + Group number 28 + Group order 16 + No. of unique centers 1 + + Symmetry unique atoms + + 1 + + + NWChem DFT Module + ----------------- + + + Basis "ao basis" -> "ao basis" (spherical) + ----- + ar (Argon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 9.50600000E+05 0.000023 + 1 S 1.42300000E+05 0.000177 + 1 S 3.23600000E+04 0.000931 + 1 S 9.14500000E+03 0.003929 + 1 S 2.97000000E+03 0.014206 + 1 S 1.06400000E+03 0.044811 + 1 S 4.10800000E+02 0.121001 + 1 S 1.68000000E+02 0.260579 + 1 S 7.19900000E+01 0.381364 + 1 S 3.16700000E+01 0.276058 + 1 S 1.28900000E+01 0.050518 + 1 S 5.92900000E+00 -0.003599 + 1 S 2.67800000E+00 0.002188 + + 2 S 9.50600000E+05 -0.000006 + 2 S 1.42300000E+05 -0.000050 + 2 S 3.23600000E+04 -0.000265 + 2 S 9.14500000E+03 -0.001119 + 2 S 2.97000000E+03 -0.004083 + 2 S 1.06400000E+03 -0.013122 + 2 S 4.10800000E+02 -0.037285 + 2 S 1.68000000E+02 -0.089471 + 2 S 7.19900000E+01 -0.168054 + 2 S 3.16700000E+01 -0.179594 + 2 S 1.28900000E+01 0.102953 + 2 S 5.92900000E+00 0.562630 + 2 S 2.67800000E+00 0.450355 + + 3 S 9.50600000E+05 0.000002 + 3 S 1.42300000E+05 0.000016 + 3 S 3.23600000E+04 0.000083 + 3 S 9.14500000E+03 0.000349 + 3 S 2.97000000E+03 0.001280 + 3 S 1.06400000E+03 0.004104 + 3 S 4.10800000E+02 0.011779 + 3 S 1.68000000E+02 0.028387 + 3 S 7.19900000E+01 0.055241 + 3 S 3.16700000E+01 0.060749 + 3 S 1.28900000E+01 -0.036201 + 3 S 5.92900000E+00 -0.275398 + 3 S 2.67800000E+00 -0.362845 + + 4 S 9.41600000E-01 1.000000 + + 5 S 4.23900000E-01 1.000000 + + 6 S 1.71400000E-01 1.000000 + + 7 S 6.10000000E-02 1.000000 + + 8 P 1.89000000E+03 0.000496 + 8 P 4.47800000E+02 0.004252 + 8 P 1.44600000E+02 0.022328 + 8 P 5.44600000E+01 0.083088 + 8 P 2.25100000E+01 0.217110 + 8 P 9.77400000E+00 0.374507 + 8 P 4.36800000E+00 0.366445 + 8 P 1.95900000E+00 0.129245 + + 9 P 1.89000000E+03 -0.000139 + 9 P 4.47800000E+02 -0.001189 + 9 P 1.44600000E+02 -0.006326 + 9 P 5.44600000E+01 -0.023881 + 9 P 2.25100000E+01 -0.064924 + 9 P 9.77400000E+00 -0.115444 + 9 P 4.36800000E+00 -0.123651 + 9 P 1.95900000E+00 0.064905 + + 10 P 8.26000000E-01 1.000000 + + 11 P 3.29700000E-01 1.000000 + + 12 P 1.24200000E-01 1.000000 + + 13 P 4.35000000E-02 1.000000 + + 14 D 3.11000000E-01 1.000000 + + 15 D 7.63000000E-01 1.000000 + + 16 D 1.87300000E+00 1.000000 + + 17 D 1.16000000E-01 1.000000 + + 18 F 5.43000000E-01 1.000000 + + 19 F 1.32500000E+00 1.000000 + + 20 F 2.94000000E-01 1.000000 + + 21 G 1.00700000E+00 1.000000 + + 22 G 4.59000000E-01 1.000000 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + ar aug-cc-pvqz 22 84 7s6p4d3f2g + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + ar aug-cc-pvqz 22 84 7s6p4d3f2g + + + Symmetry analysis of basis + -------------------------- + + a1g 24 + a1u 2 + a2g 2 + a2u 24 + b1g 9 + b1u 9 + b2g 9 + b2u 9 + eg 40 + eu 40 + + int_init: cando_txs set to always be F + Caching 1-el integrals + itol2e modified to match energy + convergence criterion. + tol_rho modified to match energy + convergence criterion. + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 2 + No. of electrons : 35 + Alpha electrons : 18 + Beta electrons : 17 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 168 + number of shells: 44 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + wb97 Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + wb97 Exchange Functional 1.000 + wb97 Correlation Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.40 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + ar 1.00 125 13.0 1454 + Grid pruning is: on + Number of quadrature shells: 125 + 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-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -1053.63360954 + + Renormalizing density from 36.00 to 35 + + Non-variational initial energy + ------------------------------ + + Total energy = -1035.275781 + 1-e energy = -1549.359988 + 2-e energy = 445.502835 + HOMO = -0.915430 + LUMO = -0.098646 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + + !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g + 6 b1u 7 b2g 8 b2u 9 eg 10 eu + + Orbital symmetries: + + 1 a2u 2 a1g 3 a1g 4 a2u 5 a2u + 6 a1g 7 eg 8 eg 9 eu 10 eu + 11 a1g 12 a2u 13 a1g 14 eu 15 eu + 16 eg 17 eg 18 a2u 19 a1g 20 a2u + 21 eu 22 eu 23 a1g 24 eg 25 eg + 26 eu 27 eu 28 b1g + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + + !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g + 6 b1u 7 b2g 8 b2u 9 eg 10 eu + + Orbital symmetries: + + 1 a2u 2 a1g 3 a1g 4 a2u 5 a2u + 6 a1g 7 eg 8 eg 9 eu 10 eu + 11 a1g 12 a2u 13 a1g 14 eu 15 eu + 16 eg 17 eg 18 a2u 19 a1g 20 a2u + 21 eu 22 eu 23 a1g 24 eg 25 eg + 26 eu 27 eu 28 b1g + + Time after variat. SCF: 1.3 + Time prior to 1st pass: 1.3 + + Grid_pts file = /dev/shm/ar2p.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 57370 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13068462 + Stack Space remaining (MW): 13.11 13105756 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1054.5020391681 -1.12D+03 3.87D-03 1.09D+00 2.9 + 3.82D-03 1.12D+00 + d= 0,ls=0.0,diis 2 -1054.5756069320 -7.36D-02 9.51D-04 8.25D-02 4.5 + 8.94D-04 7.75D-02 + d= 0,ls=0.0,diis 3 -1054.5855997484 -9.99D-03 6.97D-05 5.16D-04 6.1 + 9.05D-05 7.39D-04 + d= 0,ls=0.0,diis 4 -1054.5857696294 -1.70D-04 2.06D-05 1.44D-05 8.8 + 2.06D-05 1.42D-05 + d= 0,ls=0.0,diis 5 -1054.5857801906 -1.06D-05 3.20D-06 5.09D-07 11.5 + 4.75D-06 1.11D-06 + d= 0,ls=0.0,diis 6 -1054.5857807415 -5.51D-07 8.85D-07 1.11D-07 14.1 + 7.78D-07 6.98D-08 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 7 -1054.5857807818 -4.03D-08 3.21D-07 2.46D-09 16.8 + 3.47D-07 3.20D-09 + d= 0,ls=0.0,diis 8 -1054.5857807849 -3.10D-09 7.93D-08 9.06D-11 19.4 + 6.30D-08 4.88D-11 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 9 -1054.5857807850 -9.09D-11 8.55D-09 1.67D-12 22.1 + 1.22D-08 2.52D-12 + + + Total DFT energy = -1054.585780784950 + One electron energy = -1581.537951836077 + Coulomb energy = 519.775573672723 + Exchange-Corr. energy = -61.404774091956 + Nuclear repulsion energy = 68.581371470361 + + Numeric. integr. density = 35.000000000731 + + Total iterative time = 20.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1g 5.0 5.0 + a1u 0.0 0.0 + a2g 0.0 0.0 + a2u 5.0 4.0 + b1g 0.0 0.0 + b1u 0.0 0.0 + b2g 0.0 0.0 + b2u 0.0 0.0 + eg 4.0 4.0 + eu 4.0 4.0 + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 6 5 8 7 10 9 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.824 0.824 0.991 0.991 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 15 13 14 17 16 18 19 20 + overlap 1.000 0.999 0.998 0.999 0.999 1.000 1.000 0.998 0.999 0.999 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 22 21 23 25 24 27 26 28 29 30 + overlap 0.999 0.999 0.999 0.784 0.784 1.000 1.000 1.000 1.000 0.999 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 32 33 34 36 35 38 37 39 40 + overlap 1.000 1.000 0.997 0.998 0.999 0.999 1.000 1.000 0.997 0.999 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 41 44 45 46 42 43 47 48 49 50 + overlap 0.999 0.992 0.999 0.999 1.000 1.000 0.957 1.000 1.000 0.993 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 53 52 51 54 55 56 57 58 59 60 + overlap 0.957 0.999 0.999 1.000 1.000 0.994 0.994 1.000 1.000 1.000 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 62 61 63 64 65 67 66 68 70 69 + overlap 0.998 0.998 1.000 1.000 1.000 1.000 1.000 1.000 0.998 0.998 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 71 73 72 75 74 76 77 80 78 79 + overlap 0.999 1.000 1.000 0.997 0.997 0.999 0.999 1.000 1.000 1.000 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 81 83 82 85 84 87 86 89 88 90 + overlap 0.999 1.000 1.000 1.000 1.000 0.965 0.965 0.999 0.999 0.999 + + + alpha 91 92 93 94 95 96 97 98 99 100 + beta 91 92 93 94 97 95 96 98 99 103 + overlap 1.000 1.000 1.000 1.000 1.000 0.975 0.975 1.000 1.000 1.000 + + + alpha 101 102 103 104 105 106 107 108 109 110 + beta 102 100 101 104 105 106 107 108 110 109 + overlap 1.000 0.997 0.997 0.995 0.995 1.000 1.000 1.000 1.000 1.000 + + + alpha 111 112 113 114 115 116 117 118 119 120 + beta 111 112 113 114 115 116 117 118 119 120 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 121 122 123 124 125 126 127 128 129 130 + beta 122 121 123 124 125 126 127 128 129 130 + overlap 1.000 1.000 1.000 1.000 0.997 0.997 1.000 1.000 1.000 1.000 + + + alpha 131 132 133 134 135 136 137 138 139 140 + beta 131 132 135 136 133 134 137 138 141 139 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.998 + + + alpha 141 142 143 144 145 146 147 148 149 150 + beta 140 146 145 144 143 142 147 148 149 150 + overlap 0.998 1.000 1.000 1.000 0.999 0.999 1.000 1.000 0.999 0.999 + + + alpha 151 152 153 154 155 156 157 158 159 160 + beta 151 152 154 153 155 156 158 157 159 160 + overlap 0.995 0.995 1.000 1.000 1.000 1.000 0.999 0.999 1.000 1.000 + + + alpha 161 162 163 164 165 166 167 168 + beta 161 162 163 164 165 166 167 168 + overlap 0.998 0.998 1.000 0.835 0.835 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7551 (Exact = 0.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 445.963438932682 0.000000000000 0.000000000000 + 0.000000000000 445.963438932682 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 2 + No. of electrons : 35 + Alpha electrons : 18 + Beta electrons : 17 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 168 + number of shells: 44 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + wb97 Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + wb97 Exchange Functional 1.000 + wb97 Correlation Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.40 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + ar 1.00 125 13.0 1454 + Grid pruning is: on + Number of quadrature shells: 125 + 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-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 1.00 + wavefunction = open shell + + Using symmetry + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 ar 0.000000 0.000000 2.362157 0.000000 0.000000 0.005532 + 2 ar 0.000000 0.000000 -2.362157 0.000000 -0.000000 -0.005532 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.02 | 8.70 | + ---------------------------------------- + | WALL | 0.02 | 8.71 | + ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -1054.58578078 0.0D+00 0.00553 0.00553 0.00000 0.00000 31.3 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 2.50000 0.00553 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + ar aug-cc-pvqz 22 84 7s6p4d3f2g + + + Symmetry analysis of basis + -------------------------- + + a1g 24 + a1u 2 + a2g 2 + a2u 24 + b1g 9 + b1u 9 + b2g 9 + b2u 9 + eg 40 + eu 40 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 2 + No. of electrons : 35 + Alpha electrons : 18 + Beta electrons : 17 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 168 + number of shells: 44 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + wb97 Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + wb97 Exchange Functional 1.000 + wb97 Correlation Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.40 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + ar 1.00 125 13.0 1454 + Grid pruning is: on + Number of quadrature shells: 125 + 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-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g + 6 b1u 7 b2g 8 b2u 9 eg 10 eu + + Orbital symmetries: + + 1 a2u 2 a1g 3 a2u 4 a1g 5 a1g + 6 a2u 7 eg 8 eg 9 eu 10 eu + 11 a1g 12 a2u 13 a1g 14 eu 15 eu + 16 eg 17 eg 18 a2u 19 a1g 20 a2u + 21 eu 22 eu 23 a1g 24 eg 25 eg + 26 eu 27 eu 28 b1g + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g + 6 b1u 7 b2g 8 b2u 9 eg 10 eu + + Orbital symmetries: + + 1 a2u 2 a1g 3 a1g 4 a2u 5 a2u + 6 a1g 7 eg 8 eg 9 eu 10 eu + 11 a1g 12 a2u 13 eu 14 eu 15 a1g + 16 eg 17 eg 18 a2u 19 a1g 20 a2u + 21 eu 22 eu 23 a1g 24 eg 25 eg + 26 eu 27 eu 28 b1g + + Time after variat. SCF: 31.6 + Time prior to 1st pass: 31.6 + + Grid_pts file = /dev/shm/ar2p.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 57370 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13068462 + Stack Space remaining (MW): 13.11 13105756 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1054.5859699135 -1.12D+03 2.29D-05 5.31D-05 34.3 + 1.82D-05 6.56D-05 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -1054.5859867441 -1.68D-05 4.72D-06 1.67D-06 37.0 + 6.18D-06 1.76D-06 + d= 0,ls=0.0,diis 3 -1054.5859878360 -1.09D-06 1.47D-06 3.97D-07 39.6 + 1.31D-06 3.92D-07 + d= 0,ls=0.0,diis 4 -1054.5859880079 -1.72D-07 5.73D-07 1.17D-08 42.3 + 7.94D-07 2.00D-08 + d= 0,ls=0.0,diis 5 -1054.5859880236 -1.57D-08 9.06D-08 5.44D-10 44.9 + 9.68D-08 4.12D-10 + d= 0,ls=0.0,diis 6 -1054.5859880240 -4.02D-10 3.33D-08 6.49D-11 47.6 + 3.47D-08 6.18D-11 + + + Total DFT energy = -1054.585988023997 + One electron energy = -1582.905149454269 + Coulomb energy = 520.450129141933 + Exchange-Corr. energy = -61.408017826004 + Nuclear repulsion energy = 69.277050114343 + + Numeric. integr. density = 35.000000000618 + + Total iterative time = 16.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1g 5.0 5.0 + a1u 0.0 0.0 + a2g 0.0 0.0 + a2u 5.0 4.0 + b1g 0.0 0.0 + b1u 0.0 0.0 + b2g 0.0 0.0 + b2u 0.0 0.0 + eg 4.0 4.0 + eu 4.0 4.0 + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 6 5 8 7 10 9 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.922 0.922 0.868 0.868 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 15 13 14 17 16 18 19 20 + overlap 1.000 0.999 0.998 0.988 0.988 0.990 0.990 0.998 0.999 0.999 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 22 21 23 24 25 26 27 28 29 30 + overlap 0.889 0.889 0.999 0.797 0.797 0.925 0.925 1.000 1.000 0.999 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 32 33 34 36 35 37 38 39 41 + overlap 1.000 1.000 0.997 0.998 0.845 0.845 0.727 0.727 0.997 0.729 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 40 46 44 45 43 42 47 49 48 50 + overlap 0.729 0.992 0.903 0.903 1.000 1.000 0.966 1.000 1.000 0.993 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 53 52 51 54 55 57 56 58 60 59 + overlap 0.966 0.886 0.886 1.000 1.000 0.912 0.912 1.000 0.872 0.872 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 61 62 63 64 65 66 67 68 70 69 + overlap 0.922 0.922 1.000 1.000 1.000 0.788 0.788 1.000 0.949 0.949 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 71 73 72 75 74 77 76 80 78 79 + overlap 0.999 1.000 1.000 0.947 0.947 0.952 0.952 1.000 1.000 1.000 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 81 82 83 85 84 86 87 88 89 90 + overlap 0.999 0.987 0.987 1.000 1.000 0.999 0.999 0.992 0.992 0.999 + + + alpha 91 92 93 94 95 96 97 98 99 100 + beta 91 92 93 94 96 95 97 98 99 102 + overlap 1.000 1.000 1.000 1.000 0.896 0.896 1.000 1.000 1.000 1.000 + + + alpha 101 102 103 104 105 106 107 108 109 110 + beta 103 101 100 105 104 106 107 108 112 111 + overlap 1.000 0.841 0.841 0.963 0.963 0.998 0.998 1.000 0.830 0.830 + + + alpha 111 112 113 114 115 116 117 118 119 120 + beta 109 110 113 115 114 116 117 118 119 120 + overlap 1.000 1.000 1.000 0.887 0.887 1.000 1.000 1.000 1.000 1.000 + + + alpha 121 122 123 124 125 126 127 128 129 130 + beta 121 122 123 124 125 126 127 128 130 129 + overlap 0.969 0.969 1.000 1.000 0.936 0.936 1.000 1.000 0.998 0.998 + + + alpha 131 132 133 134 135 136 137 138 139 140 + beta 132 131 136 135 133 134 137 138 141 139 + overlap 1.000 1.000 0.823 0.823 1.000 1.000 1.000 1.000 1.000 0.995 + + + alpha 141 142 143 144 145 146 147 148 149 150 + beta 140 145 144 142 143 146 147 148 150 149 + overlap 0.995 1.000 1.000 0.989 0.989 1.000 1.000 1.000 0.996 0.996 + + + alpha 151 152 153 154 155 156 157 158 159 160 + beta 152 151 154 153 156 155 158 157 159 160 + overlap 0.797 0.797 1.000 1.000 0.707 0.707 0.726 0.726 1.000 1.000 + + + alpha 161 162 163 164 165 166 167 168 + beta 161 162 163 165 164 166 167 168 + overlap 0.765 0.765 1.000 0.920 0.920 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7551 (Exact = 0.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 437.051699997433 0.000000000000 0.000000000000 + 0.000000000000 437.051699997433 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + Line search: + step= 1.00 grad=-2.6D-04 hess= 5.5D-05 energy= -1054.585988 mode=downhill + new step= 2.38 predicted energy= -1054.586093 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 1 + -------- + + + Geometry "geometry" -> "ar2" + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 ar 18.0000 0.00000000 0.00000000 1.22016978 + 2 ar 18.0000 0.00000000 0.00000000 -1.22016978 + + Atomic Mass + ----------- + + ar 39.962400 + + + Effective nuclear repulsion energy (a.u.) 70.2580214322 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D4h + Group number 28 + Group order 16 + No. of unique centers 1 + + Symmetry unique atoms + + 1 + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + ar aug-cc-pvqz 22 84 7s6p4d3f2g + + + Symmetry analysis of basis + -------------------------- + + a1g 24 + a1u 2 + a2g 2 + a2u 24 + b1g 9 + b1u 9 + b2g 9 + b2u 9 + eg 40 + eu 40 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 2 + No. of electrons : 35 + Alpha electrons : 18 + Beta electrons : 17 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 168 + number of shells: 44 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + wb97 Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + wb97 Exchange Functional 1.000 + wb97 Correlation Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.40 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + ar 1.00 125 13.0 1454 + Grid pruning is: on + Number of quadrature shells: 125 + 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-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g + 6 b1u 7 b2g 8 b2u 9 eg 10 eu + + Orbital symmetries: + + 1 a2u 2 a1g 3 a2u 4 a1g 5 a1g + 6 a2u 7 eg 8 eg 9 eu 10 eu + 11 a1g 12 a2u 13 a1g 14 eu 15 eu + 16 eg 17 eg 18 a2u 19 a1g 20 a2u + 21 eu 22 eu 23 a1g 24 eg 25 eg + 26 eu 27 eu 28 b1g + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g + 6 b1u 7 b2g 8 b2u 9 eg 10 eu + + Orbital symmetries: + + 1 a2u 2 a1g 3 a1g 4 a2u 5 a2u + 6 a1g 7 eg 8 eg 9 eu 10 eu + 11 a1g 12 a2u 13 eu 14 eu 15 a1g + 16 eg 17 eg 18 a2u 19 a1g 20 a2u + 21 eu 22 eu 23 a1g 24 eg 25 eg + 26 eu 27 eu 28 b1g + + Time after variat. SCF: 47.8 + Time prior to 1st pass: 47.8 + + Grid_pts file = /dev/shm/ar2p.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 57370 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13068462 + Stack Space remaining (MW): 13.11 13105756 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1054.5860381501 -1.12D+03 3.25D-05 1.08D-04 50.4 + 2.67D-05 1.31D-04 + d= 0,ls=0.0,diis 2 -1054.5860737879 -3.56D-05 6.97D-06 3.59D-06 53.1 + 8.99D-06 3.71D-06 + d= 0,ls=0.0,diis 3 -1054.5860761074 -2.32D-06 2.17D-06 8.54D-07 55.8 + 1.91D-06 8.45D-07 + d= 0,ls=0.0,diis 4 -1054.5860764771 -3.70D-07 8.56D-07 2.48D-08 58.4 + 1.14D-06 4.14D-08 + d= 0,ls=0.0,diis 5 -1054.5860765098 -3.26D-08 1.34D-07 1.07D-09 61.1 + 1.41D-07 8.29D-10 + d= 0,ls=0.0,diis 6 -1054.5860765106 -8.42D-10 4.60D-08 1.29D-10 63.7 + 4.68D-08 1.22D-10 + + + Total DFT energy = -1054.586076510612 + One electron energy = -1584.833295370526 + Coulomb energy = 521.401977014063 + Exchange-Corr. energy = -61.412779586395 + Nuclear repulsion energy = 70.258021432247 + + Numeric. integr. density = 35.000000000154 + + Total iterative time = 15.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1g 5.0 5.0 + a1u 0.0 0.0 + a2g 0.0 0.0 + a2u 5.0 4.0 + b1g 0.0 0.0 + b1u 0.0 0.0 + b2g 0.0 0.0 + b2u 0.0 0.0 + eg 4.0 4.0 + eu 4.0 4.0 + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 6 5 8 7 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.870 0.870 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 15 13 14 16 17 18 19 20 + overlap 1.000 0.999 0.998 0.994 0.994 1.000 1.000 0.998 0.999 0.999 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 25 24 27 26 29 28 30 + overlap 0.999 0.999 0.999 0.965 0.965 1.000 1.000 1.000 1.000 0.999 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 32 33 34 35 36 37 38 39 41 + overlap 1.000 1.000 0.997 0.998 0.999 0.999 0.990 0.990 0.997 0.998 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 40 43 42 44 45 46 47 48 49 50 + overlap 0.998 0.999 0.999 0.992 1.000 1.000 0.977 1.000 1.000 0.993 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 53 51 52 55 54 56 57 58 59 60 + overlap 0.977 0.999 0.999 1.000 1.000 0.995 0.995 1.000 0.994 0.994 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 62 61 63 64 65 67 66 68 70 69 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.982 0.982 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 71 72 73 75 74 76 77 78 79 80 + overlap 0.999 1.000 1.000 0.988 0.988 0.977 0.977 1.000 1.000 1.000 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 81 82 83 84 85 86 87 89 88 90 + overlap 0.999 0.999 0.999 1.000 1.000 0.999 0.999 0.988 0.988 1.000 + + + alpha 91 92 93 94 95 96 97 98 99 100 + beta 91 92 93 94 95 96 97 99 98 101 + overlap 1.000 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.995 + + + alpha 101 102 103 104 105 106 107 108 109 110 + beta 100 102 103 104 105 107 106 108 113 111 + overlap 0.995 1.000 1.000 0.989 0.989 1.000 1.000 1.000 1.000 1.000 + + + alpha 111 112 113 114 115 116 117 118 119 120 + beta 112 109 110 114 115 116 117 118 120 119 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 121 122 123 124 125 126 127 128 129 130 + beta 122 121 124 123 125 126 127 128 130 129 + overlap 1.000 1.000 1.000 1.000 0.928 0.928 1.000 1.000 0.999 0.999 + + + alpha 131 132 133 134 135 136 137 138 139 140 + beta 132 131 138 137 133 134 135 136 141 139 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.998 + + + alpha 141 142 143 144 145 146 147 148 149 150 + beta 140 145 144 142 143 146 147 150 148 149 + overlap 0.998 1.000 1.000 0.999 0.999 1.000 1.000 1.000 0.998 0.998 + + + alpha 151 152 153 154 155 156 157 158 159 160 + beta 151 152 154 153 155 156 158 157 159 160 + overlap 0.977 0.977 1.000 1.000 0.999 0.999 0.999 0.999 1.000 1.000 + + + alpha 161 162 163 164 165 166 167 168 + beta 161 162 163 164 165 166 167 168 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7550 (Exact = 0.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 424.932312482360 0.000000000000 0.000000000000 + 0.000000000000 424.932312482360 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 2 + No. of electrons : 35 + Alpha electrons : 18 + Beta electrons : 17 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 168 + number of shells: 44 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + wb97 Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + wb97 Exchange Functional 1.000 + wb97 Correlation Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.40 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + ar 1.00 125 13.0 1454 + Grid pruning is: on + Number of quadrature shells: 125 + 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-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 1.00 + wavefunction = open shell + + Using symmetry + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 ar 0.000000 0.000000 2.305787 0.000000 0.000000 -0.000538 + 2 ar 0.000000 0.000000 -2.305787 0.000000 -0.000000 0.000538 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.02 | 9.39 | + ---------------------------------------- + | WALL | 0.02 | 9.39 | + ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -1054.58607651 -3.0D-04 0.00054 0.00054 0.03255 0.05637 73.6 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 2.44034 -0.00054 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + ar aug-cc-pvqz 22 84 7s6p4d3f2g + + + Symmetry analysis of basis + -------------------------- + + a1g 24 + a1u 2 + a2g 2 + a2u 24 + b1g 9 + b1u 9 + b2g 9 + b2u 9 + eg 40 + eu 40 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 2 + No. of electrons : 35 + Alpha electrons : 18 + Beta electrons : 17 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 168 + number of shells: 44 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + wb97 Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + wb97 Exchange Functional 1.000 + wb97 Correlation Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.40 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + ar 1.00 125 13.0 1454 + Grid pruning is: on + Number of quadrature shells: 125 + 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-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g + 6 b1u 7 b2g 8 b2u 9 eg 10 eu + + Orbital symmetries: + + 1 a2u 2 a1g 3 a2u 4 a1g 5 a1g + 6 a2u 7 eg 8 eg 9 eu 10 eu + 11 a1g 12 a2u 13 a1g 14 eu 15 eu + 16 eg 17 eg 18 a2u 19 a1g 20 a2u + 21 eu 22 eu 23 a1g 24 eg 25 eg + 26 eu 27 eu 28 b2g + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g + 6 b1u 7 b2g 8 b2u 9 eg 10 eu + + Orbital symmetries: + + 1 a2u 2 a1g 3 a1g 4 a2u 5 a2u + 6 a1g 7 eg 8 eg 9 eu 10 eu + 11 a1g 12 a2u 13 eu 14 eu 15 a1g + 16 eg 17 eg 18 a2u 19 a1g 20 a2u + 21 eu 22 eu 23 a1g 24 eg 25 eg + 26 eu 27 eu 28 b1g + + Time after variat. SCF: 73.9 + Time prior to 1st pass: 73.9 + + Grid_pts file = /dev/shm/ar2p.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 57370 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13068462 + Stack Space remaining (MW): 13.11 13105756 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1054.5860779112 -1.12D+03 5.05D-06 2.74D-06 76.7 + 4.25D-06 3.29D-06 + d= 0,ls=0.0,diis 2 -1054.5860787970 -8.86D-07 1.09D-06 8.81D-08 79.4 + 1.41D-06 9.01D-08 + d= 0,ls=0.0,diis 3 -1054.5860788540 -5.70D-08 3.38D-07 2.05D-08 82.1 + 2.99D-07 2.05D-08 + d= 0,ls=0.0,diis 4 -1054.5860788629 -8.95D-09 1.34D-07 6.29D-10 84.7 + 1.78D-07 1.02D-09 + d= 0,ls=0.0,diis 5 -1054.5860788637 -7.98D-10 2.08D-08 2.63D-11 87.4 + 2.19D-08 2.05D-11 + + + Total DFT energy = -1054.586078863708 + One electron energy = -1584.534759275385 + Coulomb energy = 521.254590712287 + Exchange-Corr. energy = -61.412032641266 + Nuclear repulsion energy = 70.106122340656 + + Numeric. integr. density = 35.000000000291 + + Total iterative time = 13.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1g 5.0 5.0 + a1u 0.0 0.0 + a2g 0.0 0.0 + a2u 5.0 4.0 + b1g 0.0 0.0 + b1u 0.0 0.0 + b2g 0.0 0.0 + b2u 0.0 0.0 + eg 4.0 4.0 + eu 4.0 4.0 + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 6 5 8 7 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.732 0.732 0.809 0.809 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 15 13 14 17 16 18 19 20 + overlap 1.000 0.999 0.998 0.808 0.808 0.818 0.818 0.998 0.999 0.999 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 29 28 30 + overlap 0.864 0.864 0.999 0.880 0.880 0.838 0.838 1.000 1.000 0.999 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 32 33 34 35 36 38 37 39 40 + overlap 1.000 1.000 0.997 0.998 0.828 0.828 0.836 0.836 0.997 0.823 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 41 46 42 43 44 45 47 48 49 50 + overlap 0.823 0.992 0.821 0.821 1.000 1.000 0.976 1.000 1.000 0.993 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 53 52 51 55 54 56 57 58 60 59 + overlap 0.975 0.812 0.812 1.000 1.000 0.965 0.965 1.000 0.854 0.854 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 61 62 63 64 65 66 67 68 70 69 + overlap 0.761 0.761 1.000 1.000 1.000 0.836 0.836 1.000 0.815 0.815 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 71 72 73 74 75 77 76 78 79 80 + overlap 0.999 1.000 1.000 0.807 0.807 0.804 0.804 1.000 1.000 1.000 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 81 83 82 84 85 87 86 89 88 91 + overlap 0.999 0.819 0.819 1.000 1.000 0.988 0.988 0.773 0.773 1.000 + + + alpha 91 92 93 94 95 96 97 98 99 100 + beta 90 92 93 94 95 96 97 99 98 101 + overlap 1.000 0.999 1.000 1.000 0.939 0.939 1.000 1.000 1.000 0.999 + + + alpha 101 102 103 104 105 106 107 108 109 110 + beta 100 102 103 105 104 106 107 108 111 112 + overlap 0.999 1.000 1.000 0.978 0.978 0.808 0.808 1.000 0.889 0.889 + + + alpha 111 112 113 114 115 116 117 118 119 120 + beta 113 109 110 115 114 116 117 118 119 120 + overlap 1.000 1.000 1.000 0.835 0.835 1.000 1.000 1.000 1.000 1.000 + + + alpha 121 122 123 124 125 126 127 128 129 130 + beta 121 122 124 123 126 125 127 128 130 129 + overlap 0.848 0.848 1.000 1.000 0.833 0.833 1.000 1.000 0.806 0.806 + + + alpha 131 132 133 134 135 136 137 138 139 140 + beta 132 131 138 137 133 134 135 136 141 139 + overlap 1.000 1.000 0.957 0.957 1.000 1.000 1.000 1.000 1.000 0.813 + + + alpha 141 142 143 144 145 146 147 148 149 150 + beta 140 145 144 143 142 146 147 150 149 148 + overlap 0.813 1.000 1.000 0.944 0.944 1.000 1.000 1.000 0.805 0.805 + + + alpha 151 152 153 154 155 156 157 158 159 160 + beta 152 151 154 153 156 155 158 157 159 160 + overlap 0.885 0.885 1.000 1.000 0.890 0.890 0.917 0.917 1.000 1.000 + + + alpha 161 162 163 164 165 166 167 168 + beta 161 162 163 164 165 166 167 168 + overlap 0.835 0.835 1.000 0.751 0.751 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7550 (Exact = 0.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 426.775710946834 0.000000000000 0.000000000000 + 0.000000000000 426.775710946834 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + Line search: + step= 1.00 grad=-5.4D-06 hess= 3.0D-06 energy= -1054.586079 mode=accept + new step= 1.00 predicted energy= -1054.586079 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "ar2" + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 ar 18.0000 0.00000000 0.00000000 1.22281352 + 2 ar 18.0000 0.00000000 0.00000000 -1.22281352 + + Atomic Mass + ----------- + + ar 39.962400 + + + Effective nuclear repulsion energy (a.u.) 70.1061223407 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D4h + Group number 28 + Group order 16 + No. of unique centers 1 + + Symmetry unique atoms + + 1 + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + ar aug-cc-pvqz 22 84 7s6p4d3f2g + + + Symmetry analysis of basis + -------------------------- + + a1g 24 + a1u 2 + a2g 2 + a2u 24 + b1g 9 + b1u 9 + b2g 9 + b2u 9 + eg 40 + eu 40 + + + The DFT is already converged + + Total DFT energy = -1054.586078863708 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 2 + No. of electrons : 35 + Alpha electrons : 18 + Beta electrons : 17 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 168 + number of shells: 44 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + wb97 Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + wb97 Exchange Functional 1.000 + wb97 Correlation Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.40 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + ar 1.00 125 13.0 1454 + Grid pruning is: on + Number of quadrature shells: 125 + 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-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 1.00 + wavefunction = open shell + + Using symmetry + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 ar 0.000000 0.000000 2.310782 0.000000 0.000000 0.000065 + 2 ar 0.000000 0.000000 -2.310782 0.000000 -0.000000 -0.000065 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.02 | 9.47 | + ---------------------------------------- + | WALL | 0.02 | 9.47 | + ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -1054.58607886 -2.4D-06 0.00006 0.00006 0.00288 0.00500 97.4 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 2.44563 0.00006 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + ar aug-cc-pvqz 22 84 7s6p4d3f2g + + + Symmetry analysis of basis + -------------------------- + + a1g 24 + a1u 2 + a2g 2 + a2u 24 + b1g 9 + b1u 9 + b2g 9 + b2u 9 + eg 40 + eu 40 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 2 + No. of electrons : 35 + Alpha electrons : 18 + Beta electrons : 17 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 168 + number of shells: 44 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + wb97 Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + wb97 Exchange Functional 1.000 + wb97 Correlation Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.40 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + ar 1.00 125 13.0 1454 + Grid pruning is: on + Number of quadrature shells: 125 + 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-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g + 6 b1u 7 b2g 8 b2u 9 eg 10 eu + + Orbital symmetries: + + 1 a2u 2 a1g 3 a2u 4 a1g 5 a1g + 6 a2u 7 eg 8 eg 9 eu 10 eu + 11 a1g 12 a2u 13 a1g 14 eu 15 eu + 16 eg 17 eg 18 a2u 19 a1g 20 a2u + 21 eu 22 eu 23 a1g 24 eg 25 eg + 26 eu 27 eu 28 b2g + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g + 6 b1u 7 b2g 8 b2u 9 eg 10 eu + + Orbital symmetries: + + 1 a2u 2 a1g 3 a1g 4 a2u 5 a2u + 6 a1g 7 eg 8 eg 9 eu 10 eu + 11 a1g 12 a2u 13 eu 14 eu 15 a1g + 16 eg 17 eg 18 a2u 19 a1g 20 a2u + 21 eu 22 eu 23 a1g 24 eg 25 eg + 26 eu 27 eu 28 b1g + + Time after variat. SCF: 97.7 + Time prior to 1st pass: 97.7 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.11 13105342 + Stack Space remaining (MW): 13.11 13105756 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1054.5860788877 -1.12D+03 5.41D-07 3.13D-08 100.4 + 4.55D-07 3.76D-08 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -1054.5860788978 -1.01D-08 1.17D-07 1.02D-09 103.1 + 1.50D-07 1.02D-09 + d= 0,ls=0.0,diis 3 -1054.5860788985 -6.45D-10 3.57D-08 2.32D-10 105.7 + 3.21D-08 2.38D-10 + + + Total DFT energy = -1054.586078898491 + One electron energy = -1584.566765212366 + Coulomb energy = 521.270378707787 + Exchange-Corr. energy = -61.412112312953 + Nuclear repulsion energy = 70.122419919042 + + Numeric. integr. density = 35.000000000273 + + Total iterative time = 8.1s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1g 5.0 5.0 + a1u 0.0 0.0 + a2g 0.0 0.0 + a2u 5.0 4.0 + b1g 0.0 0.0 + b1u 0.0 0.0 + b2g 0.0 0.0 + b2u 0.0 0.0 + eg 4.0 4.0 + eu 4.0 4.0 + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 6 5 7 8 10 9 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.846 0.846 0.802 0.802 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 15 13 14 17 16 18 19 20 + overlap 1.000 0.999 0.998 0.849 0.849 0.923 0.923 0.998 0.999 0.999 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 22 21 23 25 24 26 27 29 28 30 + overlap 0.725 0.725 0.999 0.939 0.939 0.957 0.957 1.000 1.000 0.999 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 32 33 34 35 36 38 37 39 40 + overlap 1.000 1.000 0.997 0.998 0.968 0.968 0.954 0.954 0.997 0.783 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 41 46 43 42 44 45 47 48 49 50 + overlap 0.783 0.992 0.997 0.997 1.000 1.000 0.976 1.000 1.000 0.993 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 53 52 51 55 54 57 56 58 60 59 + overlap 0.975 0.997 0.997 1.000 1.000 0.991 0.991 1.000 0.994 0.994 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 62 61 63 64 65 66 67 68 70 69 + overlap 0.990 0.990 1.000 1.000 1.000 0.997 0.997 1.000 0.823 0.823 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 71 72 73 74 75 77 76 78 79 80 + overlap 0.999 1.000 1.000 0.995 0.995 0.818 0.818 1.000 1.000 1.000 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 81 82 83 84 85 86 87 88 89 91 + overlap 0.999 0.957 0.957 1.000 1.000 1.000 1.000 0.739 0.739 1.000 + + + alpha 91 92 93 94 95 96 97 98 99 100 + beta 90 92 94 93 96 95 97 99 98 101 + overlap 1.000 0.999 1.000 1.000 0.999 0.999 1.000 1.000 1.000 0.993 + + + alpha 101 102 103 104 105 106 107 108 109 110 + beta 100 102 103 104 105 106 107 108 112 111 + overlap 0.993 1.000 1.000 0.993 0.993 0.999 0.999 1.000 0.892 0.892 + + + alpha 111 112 113 114 115 116 117 118 119 120 + beta 113 109 110 114 115 116 117 118 119 120 + overlap 1.000 1.000 1.000 0.989 0.989 1.000 1.000 1.000 1.000 1.000 + + + alpha 121 122 123 124 125 126 127 128 129 130 + beta 121 122 124 123 125 126 127 128 129 130 + overlap 0.888 0.888 1.000 1.000 0.974 0.974 1.000 1.000 1.000 1.000 + + + alpha 131 132 133 134 135 136 137 138 139 140 + beta 132 131 138 137 133 134 135 136 141 140 + overlap 1.000 1.000 0.989 0.989 1.000 1.000 1.000 1.000 1.000 0.998 + + + alpha 141 142 143 144 145 146 147 148 149 150 + beta 139 145 144 143 142 146 147 150 148 149 + overlap 0.998 1.000 1.000 0.999 0.999 1.000 1.000 1.000 0.999 0.999 + + + alpha 151 152 153 154 155 156 157 158 159 160 + beta 152 151 154 153 155 156 157 158 159 160 + overlap 0.833 0.833 1.000 1.000 0.837 0.837 0.893 0.893 1.000 1.000 + + + alpha 161 162 163 164 165 166 167 168 + beta 162 161 163 165 164 166 167 168 + overlap 0.977 0.977 1.000 0.886 0.886 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7550 (Exact = 0.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 426.577354919307 0.000000000000 0.000000000000 + 0.000000000000 426.577354919307 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + Line search: + step= 1.00 grad=-7.0D-08 hess= 3.5D-08 energy= -1054.586079 mode=accept + new step= 1.00 predicted energy= -1054.586079 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 3 + -------- + + + Geometry "geometry" -> "ar2" + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 ar 18.0000 0.00000000 0.00000000 1.22252932 + 2 ar 18.0000 0.00000000 0.00000000 -1.22252932 + + Atomic Mass + ----------- + + ar 39.962400 + + + Effective nuclear repulsion energy (a.u.) 70.1224199190 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D4h + Group number 28 + Group order 16 + No. of unique centers 1 + + Symmetry unique atoms + + 1 + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + ar aug-cc-pvqz 22 84 7s6p4d3f2g + + + Symmetry analysis of basis + -------------------------- + + a1g 24 + a1u 2 + a2g 2 + a2u 24 + b1g 9 + b1u 9 + b2g 9 + b2u 9 + eg 40 + eu 40 + + + The DFT is already converged + + Total DFT energy = -1054.586078898491 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 2 + No. of electrons : 35 + Alpha electrons : 18 + Beta electrons : 17 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 168 + number of shells: 44 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + wb97 Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + wb97 Exchange Functional 1.000 + wb97 Correlation Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.40 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + ar 1.00 125 13.0 1454 + Grid pruning is: on + Number of quadrature shells: 125 + 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-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 1.00 + wavefunction = open shell + + Using symmetry + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 ar 0.000000 0.000000 2.310245 0.000000 0.000000 0.000000 + 2 ar 0.000000 0.000000 -2.310245 0.000000 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.02 | 9.32 | + ---------------------------------------- + | WALL | 0.02 | 9.33 | + ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 3 -1054.58607890 -3.5D-08 0.00000 0.00000 0.00031 0.00054 115.6 + ok ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 2.44506 0.00000 + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 3 -1054.58607890 -3.5D-08 0.00000 0.00000 0.00031 0.00054 115.6 + ok ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 2.44506 0.00000 + + + + Geometry "geometry" -> "ar2" + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 ar 18.0000 0.00000000 0.00000000 1.22252932 + 2 ar 18.0000 0.00000000 0.00000000 -1.22252932 + + Atomic Mass + ----------- + + ar 39.962400 + + + Effective nuclear repulsion energy (a.u.) 70.1224199190 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D4h + Group number 28 + Group order 16 + No. of unique centers 1 + + Symmetry unique atoms + + 1 + + + Final and change from initial internal coordinates + -------------------------------------------------- + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Change + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 2.44506 -0.05494 + + + Task times cpu: 114.9s wall: 115.2s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + ar aug-cc-pvqz 22 84 7s6p4d3f2g + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 17 + Alpha electrons : 9 + Beta electrons : 8 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 84 + number of shells: 22 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + wb97 Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + wb97 Exchange Functional 1.000 + wb97 Correlation Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.40 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + ar 1.00 125 9.0 1454 + Grid pruning is: on + Number of quadrature shells: 125 + 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-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + + !! nbf/nmo/basis-name mismatch + nbf= 84 nbf_file= 168 + nmo= 84 nmo_file= 168 + basis="ao basis" basis_file="ao basis" + + Either an incorrect movecs file was + specified, or linear dependence has changed, + or the basis name was changed. + + Loading old vectors from job with title : + + + + + Load of old vectors failed. Forcing atomic density guess + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.81680477 + + Renormalizing density from 18.00 to 17 + + Non-variational initial energy + ------------------------------ + + Total energy = -508.117570 + 1-e energy = -687.779785 + 2-e energy = 179.662214 + HOMO = -1.242329 + LUMO = -0.143002 + + Time after variat. SCF: 116.1 + Time prior to 1st pass: 116.1 + + Grid_pts file = /dev/shm/ar2p.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 57370 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13068638 + Stack Space remaining (MW): 13.11 13106412 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -526.8390511397 -5.27D+02 9.93D-03 1.50D+00 116.4 + 9.63D-03 1.52D+00 + d= 0,ls=0.0,diis 2 -526.9598346545 -1.21D-01 2.33D-03 1.29D-01 116.7 + 2.22D-03 1.23D-01 + d= 0,ls=0.0,diis 3 -526.9745445712 -1.47D-02 1.16D-04 2.48D-04 117.1 + 1.23D-04 2.94D-04 + d= 0,ls=0.0,diis 4 -526.9746152241 -7.07D-05 1.77D-05 4.83D-06 117.4 + 1.96D-05 5.94D-06 + d= 0,ls=0.0,diis 5 -526.9746184362 -3.21D-06 1.72D-06 6.08D-08 117.8 + 3.30D-06 1.17D-07 + d= 0,ls=0.0,diis 6 -526.9746184821 -4.59D-08 4.10D-07 7.55D-10 118.1 + 1.57D-07 2.19D-10 + d= 0,ls=0.0,diis 7 -526.9746184823 -2.39D-10 4.67D-08 6.15D-12 118.5 + 3.31D-08 5.33D-12 + + + Total DFT energy = -526.974618482291 + One electron energy = -719.513704089105 + Coulomb energy = 223.057940546980 + Exchange-Corr. energy = -30.518854940166 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 16.999999999999 + + Total iterative time = 2.3s + + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 9 7 8 10 + overlap 1.000 1.000 1.000 0.952 0.952 0.999 0.996 0.969 0.969 0.999 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 11 12 18 16 17 15 14 21 19 + overlap 0.998 0.942 0.942 0.996 0.987 0.987 0.940 0.940 0.997 0.896 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 20 26 24 25 23 22 27 30 29 28 + overlap 0.896 0.913 0.989 0.989 0.894 0.894 0.915 0.999 0.712 0.712 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 32 33 34 35 42 38 39 36 37 + overlap 0.991 0.991 0.998 0.998 0.999 0.997 0.996 0.996 0.913 0.913 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 40 41 43 45 44 46 47 49 48 51 + overlap 0.998 0.998 0.998 0.990 0.990 0.980 0.980 1.000 1.000 0.961 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 50 52 53 54 56 55 57 58 59 60 + overlap 0.961 0.999 0.992 0.992 0.726 0.726 0.992 0.992 1.000 1.000 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 61 62 63 64 71 73 72 70 69 68 + overlap 0.999 0.999 1.000 1.000 1.000 0.983 0.983 0.998 0.998 1.000 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 67 65 66 80 78 79 74 75 76 77 + overlap 1.000 0.719 0.719 1.000 0.996 0.996 0.983 0.983 0.998 0.998 + + + alpha 81 82 83 84 + beta 81 82 83 84 + overlap 1.000 0.974 0.974 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7530 (Exact = 0.7500) + + + Task times cpu: 2.9s wall: 2.9s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + ar aug-cc-pvqz 22 84 7s6p4d3f2g + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 84 + number of shells: 22 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + wb97 Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + wb97 Exchange Functional 1.000 + wb97 Correlation Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.40 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + ar 1.00 125 9.0 1454 + Grid pruning is: on + Number of quadrature shells: 125 + 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-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 118.6 + Time prior to 1st pass: 118.6 + + Grid_pts file = /dev/shm/ar2p.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 57370 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13068638 + Stack Space remaining (MW): 13.11 13106412 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -527.5002259865 -5.28D+02 3.72D-03 1.21D-01 119.0 + 3.19D-03 8.41D-02 + d= 0,ls=0.0,diis 2 -527.5447481701 -4.45D-02 9.45D-04 2.96D-02 119.4 + 1.04D-03 3.51D-02 + d= 0,ls=0.0,diis 3 -527.5524012787 -7.65D-03 2.22D-04 2.29D-04 119.7 + 2.52D-04 4.60D-04 + d= 0,ls=0.0,diis 4 -527.5526295216 -2.28D-04 5.74D-05 1.87D-05 120.0 + 6.33D-05 1.70D-05 + d= 0,ls=0.0,diis 5 -527.5526488087 -1.93D-05 1.14D-05 3.69D-07 120.3 + 9.94D-06 3.79D-07 + d= 0,ls=0.0,diis 6 -527.5526492896 -4.81D-07 1.83D-06 1.63D-08 120.6 + 1.41D-06 4.98D-09 + d= 0,ls=0.0,diis 7 -527.5526492999 -1.03D-08 1.53D-07 7.29D-11 120.8 + 2.41D-07 2.33D-10 + d= 0,ls=0.0,diis 8 -527.5526493002 -2.18D-10 3.36D-08 5.00D-12 121.0 + 4.17D-08 5.56D-12 + + + Total DFT energy = -527.552649300155 + One electron energy = -728.285442465179 + Coulomb energy = 231.627299840579 + Exchange-Corr. energy = -30.894506675555 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 17.999999999999 + + Total iterative time = 2.4s + + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 5 3 6 9 8 7 12 + overlap 1.000 1.000 0.732 0.732 1.000 1.000 0.786 0.786 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 10 13 18 16 17 14 15 19 21 + overlap 0.787 0.787 1.000 1.000 0.985 0.985 0.985 0.985 1.000 0.872 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 20 22 27 25 26 23 24 33 34 32 + overlap 0.872 1.000 1.000 0.991 0.991 0.996 0.996 0.884 0.884 0.992 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 30 29 28 35 37 36 38 40 39 + overlap 0.992 0.834 0.834 1.000 1.000 0.718 0.718 1.000 1.000 1.000 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 41 42 50 51 48 49 46 47 45 44 + overlap 0.996 0.996 0.949 0.949 0.996 0.996 0.996 0.996 0.853 0.853 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 43 58 57 55 56 53 54 52 59 63 + overlap 1.000 0.901 0.901 0.866 0.866 0.992 0.992 1.000 1.000 0.905 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 64 62 61 60 72 73 71 70 68 69 + overlap 0.905 0.968 0.968 1.000 1.000 1.000 1.000 1.000 0.972 0.972 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 66 67 65 80 79 77 78 76 75 74 + overlap 0.980 0.980 1.000 0.996 0.996 0.994 0.994 0.955 0.955 1.000 + + + alpha 81 82 83 84 + beta 82 83 81 84 + overlap 0.900 0.900 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + + Task times cpu: 2.5s wall: 2.6s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 2264 2162 5.59e+04 1.20e+04 2070 0 0 2538 +number of processes/call 1.18e+13 2.55e+13 1.12e+14 0.00e+00 0.00e+00 +bytes total: 7.45e+08 1.14e+08 3.44e+08 0.00e+00 0.00e+00 2.03e+04 +bytes remote: 5.33e+08 3.42e+07 2.89e+08 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 3556224 bytes + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 23 58 + current total bytes 0 0 + maximum total bytes 320112 97989752 + maximum total K-bytes 321 97990 + maximum total M-bytes 1 98 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Aprà, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauët, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Früchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jónsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, + A. Panyala, 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, + Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, + D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, + A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, + P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, + M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, + M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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: 120.4s wall: 121.0s diff --git a/QA/tests/dft_ne2p_wb97x/dft_ne2p_wb97x.nw b/QA/tests/dft_ne2p_wb97x/dft_ne2p_wb97x.nw new file mode 100644 index 0000000000..81b048d1a2 --- /dev/null +++ b/QA/tests/dft_ne2p_wb97x/dft_ne2p_wb97x.nw @@ -0,0 +1,42 @@ +echo +start ne2p + +charge +1 +#table XI of doi:10.1063/1.2834918 +#De=E(X)+E(X+)−E(X2+,Re) +#627.51*(257.202689445028-128.163843993850-128.952762940824)=54.0 + + +geometry ne +ne 0. 0. 0. +end +geometry ne2 +ne 0. 0.9 0. +ne 0. -0.9 0. +end + +basis "ao basis" spherical +* library aug-cc-pvqz +end + +set geometry ne2 +dft +mult 2 +xc wb97x +grid xfine +convergence energy 1d-9 +noprint "final vectors analysis" multipole +end +task dft optimize + +set geometry ne +dft +mult 2 +end +task dft + +charge 0 +dft +mult 1 +end +task dft diff --git a/QA/tests/dft_ne2p_wb97x/dft_ne2p_wb97x.out b/QA/tests/dft_ne2p_wb97x/dft_ne2p_wb97x.out new file mode 100644 index 0000000000..9daed14091 --- /dev/null +++ b/QA/tests/dft_ne2p_wb97x/dft_ne2p_wb97x.out @@ -0,0 +1,2641 @@ + argument 1 = ne2p.nw + NWChem w/ OpenMP: maximum threads = 1 + + + +============================== echo of input deck ============================== +echo +start ne2p + +charge +1 +#table XI of doi:10.1063/1.2834918 +#De=E(X)+E(X+)−E(X2+,Re) +# + + +geometry ne +ne 0. 0. 0. +end +geometry ne2 +ne 0. 0.9 0. +ne 0. -0.9 0. +end + +basis "ao basis" spherical +* library aug-cc-pvqz +end + +set geometry ne2 +dft +mult 2 +xc wb97x +grid xfine +convergence energy 1d-9 +noprint "final vectors analysis" multipole +end +task dft optimize + +set geometry ne +dft +mult 2 +end +task dft + +charge 0 +dft +mult 1 +end +task dft +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 7.0.1 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2020 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = t26.emsl.pnl.gov + program = ../bin/LINUX64/nwchem + date = Tue Jun 8 23:20:16 2021 + + compiled = Tue_Jun_08_23:04:18_2021 + source = /home/edo/tahoma/nwchem-ompi + nwchem branch = 7.0.0 + nwchem revision = nwchem_on_git-2392-ge887fb6 + ga revision = v5.7.2-379-ge5b24ca + use scalapack = T + input = ne2p.nw + prefix = ne2p. + data base = /dev/shm/ne2p.db + status = startup + nproc = 36 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107194 doubles = 100.0 Mbytes + stack = 13107199 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428793 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = /dev/shm + 0 scratch = /dev/shm + + + + + NWChem Input Module + ------------------- + + + + Scaling coordinates for geometry "ne" by 1.889725989 + (inverse scale = 0.529177249) + + + + Geometry "ne" -> "" + ------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 ne 10.0000 0.00000000 0.00000000 0.00000000 + + Atomic Mass + ----------- + + ne 19.992440 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + XYZ format geometry + ------------------- + 1 + ne + ne 0.00000000 0.00000000 0.00000000 + + + Scaling coordinates for geometry "ne2" by 1.889725989 + (inverse scale = 0.529177249) + + ORDER OF PRIMARY AXIS IS BEING SET TO 4 + D4H symmetry detected + + ------ + auto-z + ------ + 1 autoz failed with cvr_scaling = 1.2 changing to 1.3 + 2 autoz failed with cvr_scaling = 1.3 changing to 1.4 + 3 autoz failed with cvr_scaling = 1.4 changing to 1.5 + 4 autoz failed with cvr_scaling = 1.5 changing to 1.6 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + + Geometry "ne2" -> " " + ---------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 ne 10.0000 0.00000000 0.00000000 0.90000000 + 2 ne 10.0000 0.00000000 0.00000000 -0.90000000 + + Atomic Mass + ----------- + + ne 19.992440 + + + Effective nuclear repulsion energy (a.u.) 29.3987360555 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D4h + Group number 28 + Group order 16 + No. of unique centers 1 + + Symmetry unique atoms + + 1 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.80000 + + + XYZ format geometry + ------------------- + 2 + ne2 + ne 0.00000000 0.00000000 0.90000000 + ne 0.00000000 0.00000000 -0.90000000 + + + + Summary of "ao basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * aug-cc-pvqz on all atoms + + + + + NWChem Geometry Optimization + ---------------------------- + + + no constraints, skipping 0.000000000000000E+000 + maximum gradient threshold (gmax) = 0.000450 + rms gradient threshold (grms) = 0.000300 + maximum cartesian step threshold (xmax) = 0.001800 + rms cartesian step threshold (xrms) = 0.001200 + fixed trust radius (trust) = 0.300000 + maximum step size to saddle (sadstp) = 0.100000 + energy precision (eprec) = 5.0D-06 + maximum number of steps (nptopt) = 20 + initial hessian option (inhess) = 0 + line search option (linopt) = 1 + hessian update option (modupd) = 1 + saddle point option (modsad) = 0 + initial eigen-mode to follow (moddir) = 0 + initial variable to follow (vardir) = 0 + follow first negative mode (firstneg) = T + apply conjugacy (opcg) = F + source of zmatrix = autoz + + + ------------------- + Energy Minimization + ------------------- + + + Names of Z-matrix variables + 1 + + Variables with the same non-blank name are constrained to be equal + + + Using diagonal initial Hessian + Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 + + -------- + Step 0 + -------- + + + Geometry "geometry" -> "ne2" + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 ne 10.0000 0.00000000 0.00000000 0.90000000 + 2 ne 10.0000 0.00000000 0.00000000 -0.90000000 + + Atomic Mass + ----------- + + ne 19.992440 + + + Effective nuclear repulsion energy (a.u.) 29.3987360555 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D4h + Group number 28 + Group order 16 + No. of unique centers 1 + + Symmetry unique atoms + + 1 + + + NWChem DFT Module + ----------------- + + + Basis "ao basis" -> "ao basis" (spherical) + ----- + ne (Neon) + --------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 9.99200000E+04 0.000086 + 1 S 1.49600000E+04 0.000669 + 1 S 3.39900000E+03 0.003518 + 1 S 9.58900000E+02 0.014667 + 1 S 3.11200000E+02 0.050962 + 1 S 1.11700000E+02 0.143744 + 1 S 4.33200000E+01 0.304562 + 1 S 1.78000000E+01 0.400105 + 1 S 7.50300000E+00 0.218644 + + 2 S 9.99200000E+04 -0.000020 + 2 S 1.49600000E+04 -0.000158 + 2 S 3.39900000E+03 -0.000824 + 2 S 9.58900000E+02 -0.003500 + 2 S 3.11200000E+02 -0.012233 + 2 S 1.11700000E+02 -0.037017 + 2 S 4.33200000E+01 -0.086113 + 2 S 1.78000000E+01 -0.158381 + 2 S 7.50300000E+00 -0.114288 + + 3 S 2.33700000E+00 1.000000 + + 4 S 9.00100000E-01 1.000000 + + 5 S 3.30100000E-01 1.000000 + + 6 S 1.05400000E-01 1.000000 + + 7 P 9.96800000E+01 0.006566 + 7 P 2.31500000E+01 0.045979 + 7 P 7.10800000E+00 0.173419 + + 8 P 2.44100000E+00 1.000000 + + 9 P 8.33900000E-01 1.000000 + + 10 P 2.66200000E-01 1.000000 + + 11 P 8.17800000E-02 1.000000 + + 12 D 6.47100000E+00 1.000000 + + 13 D 2.21300000E+00 1.000000 + + 14 D 7.47000000E-01 1.000000 + + 15 D 2.73000000E-01 1.000000 + + 16 F 4.65700000E+00 1.000000 + + 17 F 1.52400000E+00 1.000000 + + 18 F 6.89000000E-01 1.000000 + + 19 G 2.98300000E+00 1.000000 + + 20 G 1.22400000E+00 1.000000 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + ne aug-cc-pvqz 20 80 6s5p4d3f2g + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + ne aug-cc-pvqz 20 80 6s5p4d3f2g + + + Symmetry analysis of basis + -------------------------- + + a1g 22 + a1u 2 + a2g 2 + a2u 22 + b1g 9 + b1u 9 + b2g 9 + b2u 9 + eg 38 + eu 38 + + int_init: cando_txs set to always be F + Caching 1-el integrals + itol2e modified to match energy + convergence criterion. + tol_rho modified to match energy + convergence criterion. + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 2 + No. of electrons : 19 + Alpha electrons : 10 + Beta electrons : 9 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 160 + number of shells: 40 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + wb97x Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + wb97x Exchange Functional 1.000 + wb97x Correlation Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.16 + Beta : 0.84 + Gamma : 0.30 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + ne 0.50 100 9.0 1454 + Grid pruning is: on + Number of quadrature shells: 100 + 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-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -257.08751146 + + Renormalizing density from 20.00 to 19 + + Non-variational initial energy + ------------------------------ + + Total energy = -249.349641 + 1-e energy = -402.738947 + 2-e energy = 123.990570 + HOMO = -1.371529 + LUMO = -0.085748 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + + !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g + 6 b1u 7 b2g 8 b2u 9 eg 10 eu + + Orbital symmetries: + + 1 a1g 2 a2u 3 a1g 4 a2u 5 a1g + 6 eu 7 eu 8 eg 9 eg 10 a2u + 11 a1g 12 a2u 13 eu 14 eu 15 a1g + 16 eg 17 eg 18 a2u 19 b2g 20 b1g + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + + !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g + 6 b1u 7 b2g 8 b2u 9 eg 10 eu + + Orbital symmetries: + + 1 a1g 2 a2u 3 a1g 4 a2u 5 a1g + 6 eu 7 eu 8 eg 9 eg 10 a2u + 11 a1g 12 a2u 13 eu 14 eu 15 a1g + 16 eg 17 eg 18 a2u 19 b2g 20 b1g + + Time after variat. SCF: 0.5 + Time prior to 1st pass: 0.5 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.11 13105434 + Stack Space remaining (MW): 13.11 13105820 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -257.1651760731 -2.87D+02 7.84D-04 2.59D-01 1.4 + 9.34D-04 2.69D-01 + d= 0,ls=0.0,diis 2 -257.1884433662 -2.33D-02 3.43D-04 9.61D-02 2.6 + 2.92D-04 7.43D-02 + d= 0,ls=0.0,diis 3 -257.2024539104 -1.40D-02 2.35D-05 5.48D-04 4.4 + 5.00D-05 1.16D-03 + d= 0,ls=0.0,diis 4 -257.2026439467 -1.90D-04 8.21D-06 1.41D-05 6.3 + 6.54D-06 4.36D-06 + d= 0,ls=0.0,diis 5 -257.2026479924 -4.05D-06 6.67D-07 1.05D-07 8.2 + 8.98D-07 2.87D-07 + d= 0,ls=0.0,diis 6 -257.2026480593 -6.69D-08 1.75D-07 9.41D-09 10.1 + 2.02D-07 1.18D-08 + d= 0,ls=0.0,diis 7 -257.2026480627 -3.38D-09 2.71D-08 1.52D-10 11.9 + 2.77D-08 7.60D-11 + d= 0,ls=0.0,diis 8 -257.2026480627 -6.20D-11 3.82D-09 2.05D-12 13.7 + 3.76D-09 1.00D-12 + + + Total DFT energy = -257.202648062730 + One electron energy = -413.719169771965 + Coulomb energy = 151.565827855261 + Exchange-Corr. energy = -24.448042201565 + Nuclear repulsion energy = 29.398736055539 + + Numeric. integr. density = 18.999999999242 + + Total iterative time = 13.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1g 3.0 3.0 + a1u 0.0 0.0 + a2g 0.0 0.0 + a2u 3.0 2.0 + b1g 0.0 0.0 + b1u 0.0 0.0 + b2g 0.0 0.0 + b2u 0.0 0.0 + eg 2.0 2.0 + eu 2.0 2.0 + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 2 1 3 4 9 6 5 10 8 7 + overlap 1.000 1.000 1.000 1.000 0.999 0.929 0.929 0.999 0.819 0.819 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 17 16 18 19 20 + overlap 1.000 1.000 0.847 0.847 1.000 0.967 0.967 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 22 21 25 23 24 28 27 26 29 30 + overlap 0.945 0.945 0.999 1.000 1.000 0.981 0.929 0.929 0.821 0.821 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 32 33 34 35 36 37 38 39 40 + overlap 0.981 0.803 0.803 1.000 1.000 1.000 1.000 0.735 0.735 0.998 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 41 43 42 44 45 49 48 46 47 50 + overlap 0.998 0.998 0.998 1.000 1.000 0.873 0.873 0.845 0.845 1.000 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 51 52 53 54 56 55 57 58 59 60 + overlap 0.814 0.814 0.801 0.801 1.000 1.000 1.000 0.729 0.729 0.999 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 62 61 63 64 65 66 67 68 69 71 + overlap 0.754 0.754 0.979 0.979 0.999 1.000 0.844 0.844 1.000 1.000 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 70 73 72 74 75 76 77 78 79 80 + overlap 1.000 0.994 0.994 1.000 1.000 1.000 1.000 0.743 0.743 1.000 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 81 82 83 85 84 86 87 88 91 90 + overlap 1.000 1.000 1.000 0.720 0.720 1.000 0.805 0.805 1.000 1.000 + + + alpha 91 92 93 94 95 96 97 98 99 100 + beta 89 93 92 95 94 99 98 97 96 100 + overlap 1.000 1.000 1.000 1.000 1.000 0.749 0.749 0.967 0.967 0.960 + + + alpha 101 102 103 104 105 106 107 108 109 110 + beta 101 102 103 104 106 105 107 109 108 110 + overlap 0.960 1.000 0.817 0.817 1.000 1.000 1.000 0.771 0.771 1.000 + + + alpha 111 112 113 114 115 116 117 118 119 120 + beta 112 111 113 114 115 116 117 118 119 120 + overlap 0.961 0.961 0.867 0.867 1.000 1.000 1.000 1.000 0.997 0.997 + + + alpha 121 122 123 124 125 126 127 128 129 130 + beta 121 122 124 123 126 125 127 128 129 130 + overlap 0.862 0.862 1.000 1.000 1.000 1.000 0.961 0.961 1.000 1.000 + + + alpha 131 132 133 134 135 136 137 138 139 140 + beta 131 132 133 134 135 136 137 138 139 140 + overlap 1.000 1.000 0.971 0.971 1.000 1.000 0.819 0.819 0.750 0.750 + + + alpha 141 142 143 144 145 146 147 148 149 150 + beta 141 142 143 144 145 146 147 151 150 154 + overlap 0.925 0.925 1.000 1.000 1.000 0.936 0.936 0.959 0.959 0.992 + + + alpha 151 152 153 154 155 156 157 158 159 160 + beta 148 149 152 153 155 156 157 158 159 160 + overlap 1.000 1.000 1.000 1.000 0.992 0.965 0.965 1.000 1.000 1.000 + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7530 (Exact = 0.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 115.658748167194 0.000000000000 0.000000000000 + 0.000000000000 115.658748167194 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 2 + No. of electrons : 19 + Alpha electrons : 10 + Beta electrons : 9 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 160 + number of shells: 40 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + wb97x Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + wb97x Exchange Functional 1.000 + wb97x Correlation Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.16 + Beta : 0.84 + Gamma : 0.30 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + ne 0.50 100 9.0 1454 + Grid pruning is: on + Number of quadrature shells: 100 + 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-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 1.00 + wavefunction = open shell + + Using symmetry + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 ne 0.000000 0.000000 1.700753 0.000000 0.000000 0.002665 + 2 ne 0.000000 0.000000 -1.700753 0.000000 -0.000000 -0.002665 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.02 | 3.36 | + ---------------------------------------- + | WALL | 0.02 | 3.36 | + ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -257.20264806 0.0D+00 0.00266 0.00266 0.00000 0.00000 17.5 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.80000 0.00266 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + ne aug-cc-pvqz 20 80 6s5p4d3f2g + + + Symmetry analysis of basis + -------------------------- + + a1g 22 + a1u 2 + a2g 2 + a2u 22 + b1g 9 + b1u 9 + b2g 9 + b2u 9 + eg 38 + eu 38 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 2 + No. of electrons : 19 + Alpha electrons : 10 + Beta electrons : 9 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 160 + number of shells: 40 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + wb97x Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + wb97x Exchange Functional 1.000 + wb97x Correlation Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.16 + Beta : 0.84 + Gamma : 0.30 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + ne 0.50 100 9.0 1454 + Grid pruning is: on + Number of quadrature shells: 100 + 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-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g + 6 b1u 7 b2g 8 b2u 9 eg 10 eu + + Orbital symmetries: + + 1 a2u 2 a1g 3 a1g 4 a2u 5 a1g + 6 eu 7 eu 8 a2u 9 eg 10 eg + 11 a1g 12 a2u 13 eu 14 eu 15 a1g + 16 eg 17 eg 18 a2u 19 b2g 20 b1g + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g + 6 b1u 7 b2g 8 b2u 9 eg 10 eu + + Orbital symmetries: + + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu + 6 eu 7 eg 8 eg 9 a1g 10 a2u + 11 a1g 12 a2u 13 eu 14 eu 15 a1g + 16 eg 17 eg 18 a2u 19 b2g 20 b1g + + Time after variat. SCF: 17.8 + Time prior to 1st pass: 17.8 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.11 13105434 + Stack Space remaining (MW): 13.11 13105820 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -257.2026797787 -2.87D+02 6.56D-06 1.83D-05 19.6 + 6.39D-06 1.73D-05 + d= 0,ls=0.0,diis 2 -257.2026823585 -2.58D-06 8.80D-07 1.54D-07 21.5 + 1.15D-06 2.30D-07 + d= 0,ls=0.0,diis 3 -257.2026824324 -7.40D-08 2.28D-07 4.36D-08 23.4 + 2.23D-07 3.23D-08 + d= 0,ls=0.0,diis 4 -257.2026824400 -7.53D-09 7.41D-08 1.99D-09 25.2 + 9.82D-08 2.10D-09 + d= 0,ls=0.0,diis 5 -257.2026824406 -6.78D-10 1.29D-08 1.18D-10 27.1 + 2.34D-08 1.72D-10 + + + Total DFT energy = -257.202682440636 + One electron energy = -414.021100647133 + Coulomb energy = 151.711940011831 + Exchange-Corr. energy = -24.449511865228 + Nuclear repulsion energy = 29.555990059893 + + Numeric. integr. density = 18.999999999915 + + Total iterative time = 9.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1g 3.0 3.0 + a1u 0.0 0.0 + a2g 0.0 0.0 + a2u 3.0 2.0 + b1g 0.0 0.0 + b1u 0.0 0.0 + b2g 0.0 0.0 + b2u 0.0 0.0 + eg 2.0 2.0 + eu 2.0 2.0 + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 2 1 3 4 7 6 5 10 9 8 + overlap 1.000 1.000 1.000 1.000 0.999 0.875 0.875 0.999 0.969 0.969 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 17 16 18 19 20 + overlap 1.000 1.000 0.937 0.937 1.000 0.974 0.974 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 25 23 24 28 26 27 29 30 + overlap 0.969 0.969 0.999 1.000 1.000 0.979 0.959 0.959 0.936 0.936 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 32 33 34 35 36 37 38 39 40 + overlap 0.980 0.967 0.967 1.000 1.000 1.000 1.000 0.819 0.819 0.999 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 41 43 42 44 45 48 49 47 46 50 + overlap 0.999 0.999 0.999 1.000 1.000 0.962 0.962 0.982 0.982 1.000 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 52 51 53 54 55 56 57 58 59 60 + overlap 0.974 0.974 0.762 0.762 1.000 1.000 1.000 0.751 0.751 0.999 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 62 61 64 63 65 66 68 67 69 71 + overlap 0.973 0.973 0.984 0.984 0.999 1.000 0.999 0.999 1.000 1.000 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 70 73 72 74 75 76 77 79 78 80 + overlap 1.000 0.893 0.893 1.000 1.000 1.000 1.000 0.851 0.851 1.000 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 81 82 83 85 84 86 88 87 90 89 + overlap 1.000 1.000 1.000 0.883 0.883 1.000 0.999 0.999 1.000 1.000 + + + alpha 91 92 93 94 95 96 97 98 99 100 + beta 91 93 92 95 94 97 96 98 99 101 + overlap 1.000 1.000 1.000 1.000 1.000 0.859 0.859 0.968 0.968 0.869 + + + alpha 101 102 103 104 105 106 107 108 109 110 + beta 100 102 104 103 106 105 109 107 108 110 + overlap 0.869 1.000 0.998 0.998 1.000 1.000 1.000 0.967 0.967 1.000 + + + alpha 111 112 113 114 115 116 117 118 119 120 + beta 111 112 114 113 115 116 117 118 120 119 + overlap 0.855 0.855 0.889 0.889 1.000 1.000 1.000 1.000 0.911 0.911 + + + alpha 121 122 123 124 125 126 127 128 129 130 + beta 122 121 124 123 126 125 128 127 129 130 + overlap 0.938 0.938 1.000 1.000 1.000 1.000 0.947 0.947 1.000 1.000 + + + alpha 131 132 133 134 135 136 137 138 139 140 + beta 131 132 134 133 135 136 137 138 139 140 + overlap 1.000 1.000 0.849 0.849 1.000 1.000 0.868 0.868 0.999 0.999 + + + alpha 141 142 143 144 145 146 147 148 149 150 + beta 141 142 143 144 145 146 147 150 151 154 + overlap 0.916 0.916 1.000 1.000 1.000 0.795 0.795 0.855 0.855 0.994 + + + alpha 151 152 153 154 155 156 157 158 159 160 + beta 148 149 152 153 155 156 157 158 159 160 + overlap 1.000 1.000 1.000 1.000 0.994 0.962 0.962 1.000 1.000 1.000 + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7530 (Exact = 0.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 114.431286882053 0.000000000000 0.000000000000 + 0.000000000000 114.431286882053 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + Line search: + step= 1.00 grad=-4.8D-05 hess= 1.4D-05 energy= -257.202682 mode=downhill + new step= 1.74 predicted energy= -257.202690 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 1 + -------- + + + Geometry "geometry" -> "ne2" + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 ne 10.0000 0.00000000 0.00000000 0.89166363 + 2 ne 10.0000 0.00000000 0.00000000 -0.89166363 + + Atomic Mass + ----------- + + ne 19.992440 + + + Effective nuclear repulsion energy (a.u.) 29.6735915952 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D4h + Group number 28 + Group order 16 + No. of unique centers 1 + + Symmetry unique atoms + + 1 + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + ne aug-cc-pvqz 20 80 6s5p4d3f2g + + + Symmetry analysis of basis + -------------------------- + + a1g 22 + a1u 2 + a2g 2 + a2u 22 + b1g 9 + b1u 9 + b2g 9 + b2u 9 + eg 38 + eu 38 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 2 + No. of electrons : 19 + Alpha electrons : 10 + Beta electrons : 9 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 160 + number of shells: 40 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + wb97x Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + wb97x Exchange Functional 1.000 + wb97x Correlation Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.16 + Beta : 0.84 + Gamma : 0.30 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + ne 0.50 100 9.0 1454 + Grid pruning is: on + Number of quadrature shells: 100 + 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-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g + 6 b1u 7 b2g 8 b2u 9 eg 10 eu + + Orbital symmetries: + + 1 a2u 2 a1g 3 a1g 4 a2u 5 a1g + 6 eu 7 eu 8 a2u 9 eg 10 eg + 11 a1g 12 a2u 13 eu 14 eu 15 a1g + 16 eg 17 eg 18 a2u 19 b2g 20 b1g + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g + 6 b1u 7 b2g 8 b2u 9 eg 10 eu + + Orbital symmetries: + + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu + 6 eu 7 a1g 8 eg 9 eg 10 a2u + 11 a1g 12 a2u 13 eu 14 eu 15 a1g + 16 eg 17 eg 18 a2u 19 b2g 20 b1g + + Time after variat. SCF: 27.3 + Time prior to 1st pass: 27.3 + + Grid_pts file = /dev/shm/ne2p.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 57370 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13068554 + Stack Space remaining (MW): 13.11 13105820 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -257.2026878837 -2.87D+02 4.96D-06 1.04D-05 29.2 + 4.85D-06 9.86D-06 + d= 0,ls=0.0,diis 2 -257.2026893568 -1.47D-06 6.66D-07 8.62D-08 31.1 + 8.70D-07 1.30D-07 + d= 0,ls=0.0,diis 3 -257.2026893991 -4.23D-08 1.71D-07 2.42D-08 33.0 + 1.67D-07 1.78D-08 + d= 0,ls=0.0,diis 4 -257.2026894033 -4.20D-09 5.60D-08 1.13D-09 34.8 + 7.44D-08 1.20D-09 + d= 0,ls=0.0,diis 5 -257.2026894037 -3.85D-10 9.72D-09 6.78D-11 36.7 + 1.75D-08 9.78D-11 + + + Total DFT energy = -257.202689403706 + One electron energy = -414.246947167284 + Coulomb energy = 151.821303037546 + Exchange-Corr. energy = -24.450636869175 + Nuclear repulsion energy = 29.673591595207 + + Numeric. integr. density = 19.000000000476 + + Total iterative time = 9.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1g 3.0 3.0 + a1u 0.0 0.0 + a2g 0.0 0.0 + a2u 3.0 2.0 + b1g 0.0 0.0 + b1u 0.0 0.0 + b2g 0.0 0.0 + b2u 0.0 0.0 + eg 2.0 2.0 + eu 2.0 2.0 + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 2 1 3 4 7 5 6 10 9 8 + overlap 1.000 1.000 1.000 1.000 0.999 0.730 0.730 0.999 0.995 0.995 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 14 13 15 17 16 18 19 20 + overlap 1.000 1.000 0.821 0.821 1.000 0.972 0.972 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 25 23 24 28 27 26 29 30 + overlap 0.990 0.990 0.999 1.000 1.000 0.980 0.937 0.937 0.824 0.824 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 33 32 34 35 36 37 38 39 40 + overlap 0.980 0.828 0.828 1.000 1.000 1.000 1.000 0.770 0.770 0.999 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 41 43 42 44 45 49 48 47 46 50 + overlap 0.999 0.999 0.999 1.000 1.000 0.771 0.771 0.802 0.802 1.000 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 51 52 54 53 55 56 57 58 59 60 + overlap 0.797 0.797 0.794 0.794 1.000 1.000 1.000 0.809 0.809 0.999 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 61 62 64 63 65 66 68 67 69 70 + overlap 0.884 0.884 0.739 0.739 0.999 1.000 0.853 0.853 1.000 1.000 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 71 73 72 74 75 76 77 79 78 80 + overlap 1.000 0.727 0.727 1.000 1.000 1.000 1.000 0.739 0.739 1.000 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 81 82 83 85 84 86 87 88 90 89 + overlap 1.000 1.000 1.000 0.742 0.742 1.000 0.875 0.875 1.000 1.000 + + + alpha 91 92 93 94 95 96 97 98 99 100 + beta 91 93 92 95 94 96 97 99 98 101 + overlap 1.000 1.000 1.000 1.000 1.000 0.961 0.961 0.782 0.782 0.941 + + + alpha 101 102 103 104 105 106 107 108 109 110 + beta 100 102 103 104 106 105 109 107 108 110 + overlap 0.941 1.000 0.826 0.826 1.000 1.000 1.000 0.765 0.765 1.000 + + + alpha 111 112 113 114 115 116 117 118 119 120 + beta 111 112 114 113 115 116 117 118 120 119 + overlap 0.960 0.960 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 121 122 123 124 125 126 127 128 129 130 + beta 121 122 124 123 126 125 128 127 129 130 + overlap 0.860 0.860 1.000 1.000 1.000 1.000 0.926 0.926 1.000 1.000 + + + alpha 131 132 133 134 135 136 137 138 139 140 + beta 131 132 133 134 135 136 138 137 139 140 + overlap 1.000 1.000 0.996 0.996 1.000 1.000 0.765 0.765 0.728 0.728 + + + alpha 141 142 143 144 145 146 147 148 149 150 + beta 142 141 143 144 145 146 147 151 150 154 + overlap 0.709 0.709 1.000 1.000 1.000 0.838 0.838 0.833 0.833 0.995 + + + alpha 151 152 153 154 155 156 157 158 159 160 + beta 148 149 152 153 155 157 156 158 159 160 + overlap 1.000 1.000 1.000 1.000 0.995 1.000 1.000 1.000 1.000 1.000 + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7530 (Exact = 0.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 113.526062571913 0.000000000000 0.000000000000 + 0.000000000000 113.526062571913 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 2 + No. of electrons : 19 + Alpha electrons : 10 + Beta electrons : 9 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 160 + number of shells: 40 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + wb97x Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + wb97x Exchange Functional 1.000 + wb97x Correlation Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.16 + Beta : 0.84 + Gamma : 0.30 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + ne 0.50 100 9.0 1454 + Grid pruning is: on + Number of quadrature shells: 100 + 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-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 1.00 + wavefunction = open shell + + Using symmetry + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 ne 0.000000 0.000000 1.685000 0.000000 0.000000 -0.000087 + 2 ne 0.000000 0.000000 -1.685000 0.000000 0.000000 0.000087 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 3.43 | + ---------------------------------------- + | WALL | 0.01 | 3.43 | + ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -257.20268940 -4.1D-05 0.00009 0.00009 0.00910 0.01575 40.6 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.78333 -0.00009 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + ne aug-cc-pvqz 20 80 6s5p4d3f2g + + + Symmetry analysis of basis + -------------------------- + + a1g 22 + a1u 2 + a2g 2 + a2u 22 + b1g 9 + b1u 9 + b2g 9 + b2u 9 + eg 38 + eu 38 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 2 + No. of electrons : 19 + Alpha electrons : 10 + Beta electrons : 9 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 160 + number of shells: 40 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + wb97x Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + wb97x Exchange Functional 1.000 + wb97x Correlation Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.16 + Beta : 0.84 + Gamma : 0.30 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + ne 0.50 100 9.0 1454 + Grid pruning is: on + Number of quadrature shells: 100 + 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-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g + 6 b1u 7 b2g 8 b2u 9 eg 10 eu + + Orbital symmetries: + + 1 a2u 2 a1g 3 a1g 4 a2u 5 a1g + 6 eu 7 eu 8 a2u 9 eg 10 eg + 11 a1g 12 a2u 13 eu 14 eu 15 a1g + 16 eg 17 eg 18 a2u 19 b2g 20 b1g + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g + 6 b1u 7 b2g 8 b2u 9 eg 10 eu + + Orbital symmetries: + + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu + 6 eu 7 a1g 8 eg 9 eg 10 a2u + 11 a1g 12 a2u 13 eu 14 eu 15 a1g + 16 eg 17 eg 18 a2u 19 b2g 20 b1g + + Time after variat. SCF: 40.8 + Time prior to 1st pass: 40.8 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.11 13105434 + Stack Space remaining (MW): 13.11 13105820 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -257.2026894365 -2.87D+02 3.73D-07 5.91D-08 42.8 + 3.64D-07 5.58D-08 + d= 0,ls=0.0,diis 2 -257.2026894448 -8.26D-09 5.02D-08 4.84D-10 44.7 + 6.48D-08 7.15D-10 + d= 0,ls=0.0,diis 3 -257.2026894450 -2.35D-10 1.27D-08 1.33D-10 46.6 + 1.25D-08 9.92D-11 + + + Total DFT energy = -257.202689445028 + One electron energy = -414.230178411578 + Coulomb energy = 151.813230346755 + Exchange-Corr. energy = -24.450563649557 + Nuclear repulsion energy = 29.664822269352 + + Numeric. integr. density = 19.000000000443 + + Total iterative time = 5.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1g 3.0 3.0 + a1u 0.0 0.0 + a2g 0.0 0.0 + a2u 3.0 2.0 + b1g 0.0 0.0 + b1u 0.0 0.0 + b2g 0.0 0.0 + b2u 0.0 0.0 + eg 2.0 2.0 + eu 2.0 2.0 + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 2 1 3 4 7 6 5 10 9 8 + overlap 1.000 1.000 1.000 1.000 0.999 0.903 0.903 0.999 0.766 0.766 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 14 13 15 16 17 18 19 20 + overlap 1.000 1.000 0.780 0.780 1.000 0.748 0.748 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 22 21 25 23 24 28 27 26 30 29 + overlap 0.996 0.996 0.999 1.000 1.000 0.980 0.992 0.992 0.998 0.998 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 33 32 34 35 36 37 39 38 40 + overlap 0.980 0.960 0.960 1.000 1.000 1.000 1.000 0.986 0.986 0.999 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 41 43 42 44 45 49 48 47 46 50 + overlap 0.999 0.999 0.999 1.000 1.000 0.751 0.751 0.883 0.883 1.000 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 52 51 53 54 55 56 57 58 59 60 + overlap 0.980 0.980 0.983 0.983 1.000 1.000 1.000 0.986 0.986 0.999 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 61 62 63 64 65 66 67 68 69 70 + overlap 1.000 1.000 1.000 1.000 0.999 1.000 0.784 0.784 1.000 1.000 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 71 73 72 74 75 76 77 78 79 80 + overlap 1.000 0.998 0.998 1.000 1.000 1.000 1.000 0.881 0.881 1.000 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 81 82 83 84 85 86 87 88 90 89 + overlap 1.000 1.000 1.000 0.910 0.910 1.000 0.993 0.993 1.000 1.000 + + + alpha 91 92 93 94 95 96 97 98 99 100 + beta 91 93 92 95 94 96 97 98 99 101 + overlap 1.000 1.000 1.000 1.000 1.000 0.991 0.991 0.991 0.991 0.992 + + + alpha 101 102 103 104 105 106 107 108 109 110 + beta 100 102 103 104 106 105 109 107 108 110 + overlap 0.992 1.000 1.000 1.000 1.000 1.000 1.000 0.957 0.957 1.000 + + + alpha 111 112 113 114 115 116 117 118 119 120 + beta 112 111 113 114 115 116 117 118 119 120 + overlap 0.998 0.998 0.997 0.997 1.000 1.000 1.000 1.000 0.997 0.997 + + + alpha 121 122 123 124 125 126 127 128 129 130 + beta 122 121 124 123 126 125 127 128 129 130 + overlap 0.931 0.931 1.000 1.000 1.000 1.000 0.958 0.958 1.000 1.000 + + + alpha 131 132 133 134 135 136 137 138 139 140 + beta 131 132 133 134 135 136 137 138 139 140 + overlap 1.000 1.000 0.995 0.995 1.000 1.000 0.776 0.776 0.999 0.999 + + + alpha 141 142 143 144 145 146 147 148 149 150 + beta 141 142 143 144 145 147 146 151 150 154 + overlap 0.999 0.999 1.000 1.000 1.000 0.850 0.850 0.978 0.978 0.995 + + + alpha 151 152 153 154 155 156 157 158 159 160 + beta 148 149 152 153 155 156 157 158 159 160 + overlap 1.000 1.000 1.000 1.000 0.995 0.945 0.945 1.000 1.000 1.000 + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7530 (Exact = 0.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 113.593192196036 0.000000000000 0.000000000000 + 0.000000000000 113.593192196036 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + Line search: + step= 1.00 grad=-8.7D-08 hess= 4.5D-08 energy= -257.202689 mode=accept + new step= 1.00 predicted energy= -257.202689 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "ne2" + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 ne 10.0000 0.00000000 0.00000000 0.89192722 + 2 ne 10.0000 0.00000000 0.00000000 -0.89192722 + + Atomic Mass + ----------- + + ne 19.992440 + + + Effective nuclear repulsion energy (a.u.) 29.6648222694 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D4h + Group number 28 + Group order 16 + No. of unique centers 1 + + Symmetry unique atoms + + 1 + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + ne aug-cc-pvqz 20 80 6s5p4d3f2g + + + Symmetry analysis of basis + -------------------------- + + a1g 22 + a1u 2 + a2g 2 + a2u 22 + b1g 9 + b1u 9 + b2g 9 + b2u 9 + eg 38 + eu 38 + + + The DFT is already converged + + Total DFT energy = -257.202689445028 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 2 + No. of electrons : 19 + Alpha electrons : 10 + Beta electrons : 9 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 160 + number of shells: 40 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + wb97x Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + wb97x Exchange Functional 1.000 + wb97x Correlation Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.16 + Beta : 0.84 + Gamma : 0.30 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + ne 0.50 100 9.0 1454 + Grid pruning is: on + Number of quadrature shells: 100 + 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-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 1.00 + wavefunction = open shell + + Using symmetry + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 ne 0.000000 0.000000 1.685498 0.000000 0.000000 0.000004 + 2 ne 0.000000 0.000000 -1.685498 0.000000 -0.000000 -0.000004 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 3.44 | + ---------------------------------------- + | WALL | 0.01 | 3.44 | + ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -257.20268945 -4.1D-08 0.00000 0.00000 0.00029 0.00050 50.4 + ok ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.78385 0.00000 + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -257.20268945 -4.1D-08 0.00000 0.00000 0.00029 0.00050 50.4 + ok ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.78385 0.00000 + + + + Geometry "geometry" -> "ne2" + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 ne 10.0000 0.00000000 0.00000000 0.89192722 + 2 ne 10.0000 0.00000000 0.00000000 -0.89192722 + + Atomic Mass + ----------- + + ne 19.992440 + + + Effective nuclear repulsion energy (a.u.) 29.6648222694 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D4h + Group number 28 + Group order 16 + No. of unique centers 1 + + Symmetry unique atoms + + 1 + + + Final and change from initial internal coordinates + -------------------------------------------------- + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Change + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.78385 -0.01615 + + + Task times cpu: 50.2s wall: 50.4s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + ne aug-cc-pvqz 20 80 6s5p4d3f2g + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 9 + Alpha electrons : 5 + Beta electrons : 4 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 80 + number of shells: 20 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + wb97x Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + wb97x Exchange Functional 1.000 + wb97x Correlation Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.16 + Beta : 0.84 + Gamma : 0.30 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + ne 0.50 100 6.0 1454 + Grid pruning is: on + Number of quadrature shells: 100 + 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-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + + !! nbf/nmo/basis-name mismatch + nbf= 80 nbf_file= 160 + nmo= 80 nmo_file= 160 + basis="ao basis" basis_file="ao basis" + + Either an incorrect movecs file was + specified, or linear dependence has changed, + or the basis name was changed. + + Loading old vectors from job with title : + + + + + Load of old vectors failed. Forcing atomic density guess + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.54375573 + + Renormalizing density from 10.00 to 9 + + Non-variational initial energy + ------------------------------ + + Total energy = -120.551990 + 1-e energy = -164.315476 + 2-e energy = 43.763486 + HOMO = -1.812004 + LUMO = -0.143690 + + Time after variat. SCF: 50.6 + Time prior to 1st pass: 50.6 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.11 13105602 + Stack Space remaining (MW): 13.11 13106452 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -128.1125755300 -1.28D+02 1.74D-03 4.87D-01 50.8 + 1.94D-03 3.97D-01 + d= 0,ls=0.0,diis 2 -128.1496001552 -3.70D-02 6.85D-04 1.04D-01 51.1 + 5.87D-04 7.48D-02 + d= 0,ls=0.0,diis 3 -128.1637104859 -1.41D-02 4.94D-05 6.00D-04 51.6 + 8.36D-05 8.77D-04 + d= 0,ls=0.0,diis 4 -128.1638426002 -1.32D-04 8.63D-06 5.07D-06 52.2 + 7.56D-06 1.72D-06 + d= 0,ls=0.0,diis 5 -128.1638439661 -1.37D-06 1.11D-06 3.91D-08 52.7 + 1.23D-06 6.31D-08 + d= 0,ls=0.0,diis 6 -128.1638439935 -2.74D-08 1.05D-07 4.84D-10 53.2 + 1.46D-07 6.20D-10 + d= 0,ls=0.0,diis 7 -128.1638439939 -3.62D-10 1.21D-08 1.70D-11 53.7 + 7.94D-08 3.82D-11 + + + Total DFT energy = -128.163843993850 + One electron energy = -175.103643776115 + Coulomb energy = 58.929671430920 + Exchange-Corr. energy = -11.989871648655 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 8.999999999998 + + Total iterative time = 3.1s + + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 9 7 8 14 + overlap 1.000 1.000 0.997 1.000 1.000 1.000 0.999 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 10 12 13 17 16 15 18 23 19 + overlap 0.998 0.998 0.995 0.995 0.997 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 20 22 21 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 1.000 0.998 0.998 1.000 1.000 0.819 0.819 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 33 32 31 34 35 39 38 36 37 40 + overlap 0.999 1.000 1.000 0.999 1.000 1.000 1.000 0.723 0.723 0.988 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 41 42 43 48 47 46 45 44 49 51 + overlap 0.988 0.998 0.998 0.999 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 50 53 52 54 55 58 57 56 67 66 + overlap 1.000 0.972 0.972 0.959 0.959 1.000 0.999 0.999 1.000 0.995 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 65 62 61 59 60 63 64 74 73 72 + overlap 0.995 0.720 0.720 0.989 0.989 0.997 0.997 1.000 1.000 1.000 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 69 68 70 71 79 77 78 75 76 80 + overlap 0.975 0.975 0.733 0.733 1.000 0.983 0.983 0.786 0.786 1.000 + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7511 (Exact = 0.7500) + + + Task times cpu: 3.2s wall: 3.3s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + ne aug-cc-pvqz 20 80 6s5p4d3f2g + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 80 + number of shells: 20 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + wb97x Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + wb97x Exchange Functional 1.000 + wb97x Correlation Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.16 + Beta : 0.84 + Gamma : 0.30 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + ne 0.50 100 6.0 1454 + Grid pruning is: on + Number of quadrature shells: 100 + 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-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 53.8 + Time prior to 1st pass: 53.8 + + Grid_pts file = /dev/shm/ne2p.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 57370 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13068722 + Stack Space remaining (MW): 13.11 13106452 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -128.8257876412 -1.29D+02 3.60D-03 5.64D-01 54.4 + 3.06D-03 4.01D-01 + d= 0,ls=0.0,diis 2 -128.8682754392 -4.25D-02 1.25D-03 4.33D-01 54.8 + 1.34D-03 4.79D-01 + d= 0,ls=0.0,diis 3 -128.9524229710 -8.41D-02 1.47D-04 4.72D-04 55.2 + 1.47D-04 1.60D-03 + d= 0,ls=0.0,diis 4 -128.9527489558 -3.26D-04 1.67D-05 5.69D-06 55.4 + 3.15D-05 3.68D-05 + d= 0,ls=0.0,diis 5 -128.9527620884 -1.31D-05 7.32D-06 2.70D-06 55.6 + 6.07D-06 3.56D-07 + d= 0,ls=0.0,diis 6 -128.9527629316 -8.43D-07 6.57D-07 4.90D-09 55.7 + 8.75D-07 1.37D-08 + d= 0,ls=0.0,diis 7 -128.9527629406 -9.06D-09 1.01D-07 2.12D-10 55.9 + 1.42D-07 1.88D-10 + d= 0,ls=0.0,diis 8 -128.9527629408 -1.86D-10 9.87D-09 3.12D-12 56.0 + 1.69D-08 8.90D-12 + + + Total DFT energy = -128.952762940824 + One electron energy = -182.441139427873 + Coulomb energy = 65.973281368097 + Exchange-Corr. energy = -12.484904881048 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999999926 + + Total iterative time = 2.2s + + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 9 8 7 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 17 16 15 18 22 23 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 20 19 30 28 29 27 26 24 25 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.859 0.859 0.981 0.981 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 33 32 31 34 36 35 38 37 40 39 + overlap 0.993 0.993 1.000 1.000 0.931 0.931 0.999 0.999 0.999 0.999 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 42 41 43 48 47 46 45 44 49 50 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.872 0.872 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 52 51 55 54 53 58 57 56 66 67 + overlap 0.959 0.959 1.000 1.000 1.000 0.999 0.999 1.000 0.993 0.993 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 65 64 63 62 61 60 59 74 73 72 + overlap 1.000 1.000 1.000 1.000 0.995 0.995 1.000 0.772 0.772 0.897 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 71 70 69 68 78 79 77 76 75 80 + overlap 0.897 0.973 0.973 1.000 1.000 1.000 0.999 0.999 1.000 1.000 + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0000 (Exact = 0.0000) + + + Task times cpu: 2.3s wall: 2.3s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 1795 1711 2.59e+04 8542 1573 0 0 1675 +number of processes/call 1.66e+13 3.01e+13 1.12e+14 0.00e+00 0.00e+00 +bytes total: 4.82e+08 8.07e+07 2.26e+08 0.00e+00 0.00e+00 1.34e+04 +bytes remote: 3.36e+08 2.27e+07 1.88e+08 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 3225600 bytes + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 23 58 + current total bytes 0 0 + maximum total bytes 319248 35274072 + maximum total K-bytes 320 35275 + maximum total M-bytes 1 36 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Aprà, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauët, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Früchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jónsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, + A. Panyala, 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, + Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, + D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, + A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, + P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, + M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, + M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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: 55.8s wall: 56.1s