From df6e77d7c39c3de8b37f284c8ff735c0cef4b681 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 3 Aug 2021 10:35:43 -0700 Subject: [PATCH] ch3 double test for mn functionals --- QA/doqmtests.mpi | 1 + QA/tests/dft_mfm_ch3/dft_mfm_ch3.nw | 132 + QA/tests/dft_mfm_ch3/dft_mfm_ch3.out | 5956 ++++++++++++++++++++++++++ 3 files changed, 6089 insertions(+) create mode 100644 QA/tests/dft_mfm_ch3/dft_mfm_ch3.nw create mode 100644 QA/tests/dft_mfm_ch3/dft_mfm_ch3.out diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index 42083665fb..db4bdeb923 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -311,6 +311,7 @@ np_small=$(get_limit $np 16) ./runtests.mpi.unix procs $np dft_scan ./runtests.mpi.unix procs $np rt_tddft_dimer_charge ./runtests.mpi.unix procs $np dft_ne_n12 +./runtests.mpi.unix procs $np dft_mfm_ch3 # #libxc ./dolibxctests.mpi $np diff --git a/QA/tests/dft_mfm_ch3/dft_mfm_ch3.nw b/QA/tests/dft_mfm_ch3/dft_mfm_ch3.nw new file mode 100644 index 0000000000..278004846c --- /dev/null +++ b/QA/tests/dft_mfm_ch3/dft_mfm_ch3.nw @@ -0,0 +1,132 @@ +echo +start ch3 +#mfm manual results +#https://comp.chem.umn.edu/mfm/191026MFM_Manual_v5.0.pdf +geometry nocenter noautosym noautoz +C 0.000000 0.000000 0.000000 +H 0.000000 1.078000 0.000000 +H 0.933000 -0.539000 0.000000 +H -0.933000 -0.539000 0.000000 +end + +basis "ao basis" + * library 6-31+G** +end + +dft +mult 2 +grid ssf lebedev 95 14 euler +xc pw6b95 +noprint "final vectors analysis" multipole +end +task dft gradient + +dft +vectors input atomic +xc pwb6k +end +task dft gradient + +dft +vectors input atomic +xc sogga +end +task dft gradient + +dft +vectors input atomic +xc sogga11 +end +task dft gradient + +dft +vectors input atomic +xc sogga11-x +end +task dft gradient + +dft +vectors input atomic +xc n12 +end +task dft gradient + +dft +vectors input atomic +xc n12-sx +end +task dft gradient + +dft +vectors input atomic +xc m08-hx +end +task dft gradient + +dft +vectors input atomic +xc m11 +end +task dft gradient + +dft +vectors input atomic +xc m11-l +end +task dft gradient + +dft +vectors input atomic +xc mn12-l +end +task dft gradient + +dft +vectors input atomic +xc mn12-sx +end +task dft gradient + +dft +vectors input atomic +xc mn15-l +end +task dft gradient + +dft +vectors input atomic +xc mn15 +end +task dft gradient + +dft +vectors input atomic +xc revm06-l +end +task dft gradient + +dft +vectors input atomic +xc revm06 +end +task dft gradient + +dft +vectors input atomic +xc revm11 +end +task dft gradient + +dft +vectors input atomic +xc m06-sx +end +task dft gradient + +dft +vectors input atomic +xc becke97-3 +end +task dft gradient + + diff --git a/QA/tests/dft_mfm_ch3/dft_mfm_ch3.out b/QA/tests/dft_mfm_ch3/dft_mfm_ch3.out new file mode 100644 index 0000000000..03fbd7b2df --- /dev/null +++ b/QA/tests/dft_mfm_ch3/dft_mfm_ch3.out @@ -0,0 +1,5956 @@ + argument 1 = /Users/edo/nwchem/nwchem/QA/tests/dft_mfm_ch3/dft_mfm_ch3.nw + + + +============================== echo of input deck ============================== +echo +start ch3 +#mfm manual results +#https://comp.chem.umn.edu/mfm/191026MFM_Manual_v5.0.pdf +geometry nocenter noautosym noautoz +C 0.000000 0.000000 0.000000 +H 0.000000 1.078000 0.000000 +H 0.933000 -0.539000 0.000000 +H -0.933000 -0.539000 0.000000 +end + +basis "ao basis" + * library 6-31+G** +end + +dft +mult 2 +grid ssf lebedev 95 14 euler +xc pw6b95 +noprint "final vectors analysis" multipole +end +task dft gradient + +dft +vectors input atomic +xc pwb6k +end +task dft gradient + +dft +vectors input atomic +xc sogga +end +task dft gradient + +dft +vectors input atomic +xc sogga11 +end +task dft gradient + +dft +vectors input atomic +xc sogga11-x +end +task dft gradient + +dft +vectors input atomic +xc n12 +end +task dft gradient + +dft +vectors input atomic +xc n12-sx +end +task dft gradient + +dft +vectors input atomic +xc m08-hx +end +task dft gradient + +dft +vectors input atomic +xc m11 +end +task dft gradient + +dft +vectors input atomic +xc m11-l +end +task dft gradient + +dft +vectors input atomic +xc mn12-l +end +task dft gradient + +dft +vectors input atomic +xc mn12-sx +end +task dft gradient + +dft +vectors input atomic +xc mn15-l +end +task dft gradient + +dft +vectors input atomic +xc mn15 +end +task dft gradient + +dft +vectors input atomic +xc revm06-l +end +task dft gradient + +dft +vectors input atomic +xc revm06 +end +task dft gradient + +dft +vectors input atomic +xc revm11 +end +task dft gradient + +dft +vectors input atomic +xc m06-sx +end +task dft gradient + +dft +vectors input atomic +xc becke97-3 +end +task dft gradient + + +================================================================================ + + + + + + + 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 = WE40672 + program = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem + date = Tue Aug 3 10:29:41 2021 + + compiled = Tue_Aug_03_09:54:21_2021 + source = /Users/edo/nwchem/nwchem + nwchem branch = 7.0.0 + nwchem revision = nwchem_on_git-2706-g6b694a93b3 + ga revision = 5.8.0 + use scalapack = F + input = /Users/edo/nwchem/nwchem/QA/tests/dft_mfm_ch3/dft_mfm_ch3.nw + prefix = ch3. + data base = ./ch3.db + status = startup + nproc = 2 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107196 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428797 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.00000000 1.07800000 0.00000000 + 3 H 1.0000 0.93300000 -0.53900000 0.00000000 + 4 H 1.0000 -0.93300000 -0.53900000 0.00000000 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.6892127613 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + XYZ format geometry + ------------------- + 4 + geometry + C 0.00000000 0.00000000 0.00000000 + H 0.00000000 1.07800000 0.00000000 + H 0.93300000 -0.53900000 0.00000000 + H -0.93300000 -0.53900000 0.00000000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 C | 2.03712 | 1.07800 + 3 H | 1 C | 2.03618 | 1.07750 + 4 H | 1 C | 2.03618 | 1.07750 + ------------------------------------------------------------------------------ + number of included internuclear distances: 3 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 C | 3 H | 120.02 + 2 H | 1 C | 4 H | 120.02 + 3 H | 1 C | 4 H | 119.97 + ------------------------------------------------------------------------------ + number of included internuclear angles: 3 + ============================================================================== + + + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * 6-31+G** on all atoms + + + + NWChem DFT Module + ----------------- + + + Basis "ao basis" -> "ao basis" (cartesian) + ----- + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.04752490E+03 0.001835 + 1 S 4.57369510E+02 0.014037 + 1 S 1.03948690E+02 0.068843 + 1 S 2.92101550E+01 0.232184 + 1 S 9.28666300E+00 0.467941 + 1 S 3.16392700E+00 0.362312 + + 2 S 7.86827240E+00 -0.119332 + 2 S 1.88128850E+00 -0.160854 + 2 S 5.44249300E-01 1.143456 + + 3 P 7.86827240E+00 0.068999 + 3 P 1.88128850E+00 0.316424 + 3 P 5.44249300E-01 0.744308 + + 4 S 1.68714400E-01 1.000000 + + 5 P 1.68714400E-01 1.000000 + + 6 S 4.38000000E-02 1.000000 + + 7 P 4.38000000E-02 1.000000 + + 8 D 8.00000000E-01 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.87311370E+01 0.033495 + 1 S 2.82539370E+00 0.234727 + 1 S 6.40121700E-01 0.813757 + + 2 S 1.61277800E-01 1.000000 + + 3 P 1.10000000E+00 1.000000 + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31+G** 8 19 4s3p1d + H 6-31+G** 3 5 2s1p + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31+G** 8 19 4s3p1d + H 6-31+G** 3 5 2s1p + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 4 + No. of electrons : 9 + Alpha electrons : 5 + Beta electrons : 4 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + AO basis - number of functions: 34 + number of shells: 17 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PW6B95 Method XC Functional + Hartree-Fock (Exact) Exchange 0.280 + PW6B95 GGA Exchange Functional 0.720 + PW6B95 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: lebedev + Radial quadrature: Euler-MacLaurin + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 75 9.0 590 + H 0.35 78 7.0 590 + Grid pruning is: on + Number of quadrature shells: 309 + Spatial weights used: Stratmann-Scuseria-Frisch + + 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 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -39.15818925 + + Non-variational initial energy + ------------------------------ + + Total energy = -39.482930 + 1-e energy = -70.490914 + 2-e energy = 21.318771 + HOMO = -0.171587 + LUMO = 0.072392 + + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 + + Grid_pts file = ./ch3.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 34 Max. recs in file = 506625431 + + Grid integrated density: 9.000001172481 + Requested integration accuracy: 0.10E-07 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 6.40 6396004 + Stack Space remaining (MW): 13.11 13106756 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -39.8774983138 -4.96D+01 3.43D-03 2.13D-02 0.5 + 2.88D-03 2.09D-02 + Grid integrated density: 9.000001214328 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 2 -39.8877073351 -1.02D-02 1.02D-03 1.20D-03 0.8 + 1.26D-03 1.92D-03 + Grid integrated density: 9.000001265007 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 3 -39.8881641651 -4.57D-04 6.44D-04 1.21D-03 1.1 + 3.55D-04 6.07D-04 + Grid integrated density: 9.000001271981 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 4 -39.8886812185 -5.17D-04 7.91D-05 1.85D-06 1.4 + 1.18D-04 1.30D-05 + Grid integrated density: 9.000001272580 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 5 -39.8886912387 -1.00D-05 3.01D-05 2.94D-07 1.7 + 3.76D-05 5.85D-07 + Grid integrated density: 9.000001272692 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 6 -39.8886919594 -7.21D-07 2.42D-06 4.22D-09 2.0 + 1.54D-06 1.25D-09 + + + Total DFT energy = -39.888691959413 + One electron energy = -71.656765303689 + Coulomb energy = 28.616583286692 + Exchange-Corr. energy = -6.537722703699 + Nuclear repulsion energy = 9.689212761283 + + Numeric. integr. density = 9.000001272692 + + Total iterative time = 1.9s + + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 12 + overlap 1.000 0.999 1.000 1.000 0.975 1.000 1.000 1.000 0.976 0.998 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 11 13 14 15 16 18 17 19 20 + overlap 0.999 1.000 1.000 1.000 0.998 0.999 1.000 1.000 0.998 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 25 24 26 27 28 29 30 + overlap 1.000 1.000 1.000 0.999 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 31 32 33 34 + beta 31 32 33 34 + overlap 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7532 (Exact = 0.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 6.273524227535 0.000000000000 0.000000000000 + 0.000000000000 6.265793558587 0.000000000000 + 0.000000000000 0.000000000000 12.539317786122 + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 4 + No. of electrons : 9 + Alpha electrons : 5 + Beta electrons : 4 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + AO basis - number of functions: 34 + number of shells: 17 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PW6B95 Method XC Functional + Hartree-Fock (Exact) Exchange 0.280 + PW6B95 GGA Exchange Functional 0.720 + PW6B95 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: lebedev + Radial quadrature: Euler-MacLaurin + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 75 9.0 590 + H 0.35 78 7.0 590 + Grid pruning is: on + Number of quadrature shells: 309 + Spatial weights used: Stratmann-Scuseria-Frisch + + 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 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = open shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.000000 0.000000 0.000000 0.000000 -0.000303 -0.000000 + 2 H 0.000000 2.037125 0.000000 -0.000000 -0.000366 -0.000000 + 3 H 1.763114 -1.018562 0.000000 -0.000668 0.000335 0.000000 + 4 H -1.763114 -1.018562 0.000000 0.000668 0.000335 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.07 | + ---------------------------------------- + | WALL | 0.00 | 0.07 | + ---------------------------------------- + + Task times cpu: 2.7s wall: 2.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31+G** 8 19 4s3p1d + H 6-31+G** 3 5 2s1p + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 4 + No. of electrons : 9 + Alpha electrons : 5 + Beta electrons : 4 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + AO basis - number of functions: 34 + number of shells: 17 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PWB6K Method XC Functional + Hartree-Fock (Exact) Exchange 0.460 + PWB6K GGA Exchange Functional 0.540 + PWB6K Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: lebedev + Radial quadrature: Euler-MacLaurin + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 75 9.0 590 + H 0.35 78 7.0 590 + Grid pruning is: on + Number of quadrature shells: 309 + Spatial weights used: Stratmann-Scuseria-Frisch + + 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 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -39.15818925 + + Non-variational initial energy + ------------------------------ + + Total energy = -39.482930 + 1-e energy = -70.490914 + 2-e energy = 21.318771 + HOMO = -0.171587 + LUMO = 0.072392 + + Time after variat. SCF: 2.8 + Time prior to 1st pass: 2.8 + + Grid_pts file = ./ch3.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 34 Max. recs in file = 506625431 + + Grid integrated density: 9.000001154783 + Requested integration accuracy: 0.10E-07 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 6.40 6396004 + Stack Space remaining (MW): 13.11 13106756 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -39.8439933784 -4.95D+01 3.04D-03 1.65D-02 3.2 + 2.55D-03 1.77D-02 + Grid integrated density: 9.000001201321 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 2 -39.8538704998 -9.88D-03 6.50D-04 6.59D-04 3.4 + 1.10D-03 1.58D-03 + Grid integrated density: 9.000001270756 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 3 -39.8543639159 -4.93D-04 4.77D-04 6.36D-04 3.8 + 2.00D-04 2.07D-04 + Grid integrated density: 9.000001275620 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 4 -39.8546165230 -2.53D-04 1.19D-04 4.65D-06 4.1 + 1.67D-04 1.92D-05 + Grid integrated density: 9.000001276652 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 5 -39.8546348761 -1.84D-05 4.37D-05 5.20D-07 4.4 + 5.05D-05 9.56D-07 + Grid integrated density: 9.000001276853 + Requested integration accuracy: 0.10E-07 + Resetting Diis + d= 0,ls=0.0,diis 6 -39.8546361761 -1.30D-06 4.16D-06 8.69D-09 4.7 + 2.43D-06 2.40D-09 + Grid integrated density: 9.000001276831 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 7 -39.8546361843 -8.23D-09 4.89D-07 1.61D-10 5.0 + 1.12D-07 9.53D-12 + + + Total DFT energy = -39.854636184340 + One electron energy = -71.656485034320 + Coulomb energy = 28.618343725828 + Exchange-Corr. energy = -6.505707637131 + Nuclear repulsion energy = 9.689212761283 + + Numeric. integr. density = 9.000001276831 + + Total iterative time = 2.2s + + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 7 8 9 12 + overlap 1.000 0.999 1.000 1.000 0.954 1.000 1.000 1.000 0.956 0.998 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 11 13 14 15 16 17 18 19 20 + overlap 0.999 1.000 1.000 1.000 0.996 0.999 1.000 1.000 0.999 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 25 24 26 27 28 29 30 + overlap 1.000 1.000 1.000 0.999 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 31 32 33 34 + beta 31 32 33 34 + overlap 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7537 (Exact = 0.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 6.273524227535 0.000000000000 0.000000000000 + 0.000000000000 6.265793558587 0.000000000000 + 0.000000000000 0.000000000000 12.539317786122 + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 4 + No. of electrons : 9 + Alpha electrons : 5 + Beta electrons : 4 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + AO basis - number of functions: 34 + number of shells: 17 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PWB6K Method XC Functional + Hartree-Fock (Exact) Exchange 0.460 + PWB6K GGA Exchange Functional 0.540 + PWB6K Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: lebedev + Radial quadrature: Euler-MacLaurin + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 75 9.0 590 + H 0.35 78 7.0 590 + Grid pruning is: on + Number of quadrature shells: 309 + Spatial weights used: Stratmann-Scuseria-Frisch + + 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 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = open shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.000000 0.000000 0.000000 -0.000000 -0.000301 -0.000000 + 2 H 0.000000 2.037125 0.000000 0.000000 0.002980 0.000000 + 3 H 1.763114 -1.018562 0.000000 0.002228 -0.001340 0.000000 + 4 H -1.763114 -1.018562 0.000000 -0.002228 -0.001340 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.07 | + ---------------------------------------- + | WALL | 0.00 | 0.07 | + ---------------------------------------- + + Task times cpu: 3.0s wall: 3.0s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31+G** 8 19 4s3p1d + H 6-31+G** 3 5 2s1p + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 4 + No. of electrons : 9 + Alpha electrons : 5 + Beta electrons : 4 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + AO basis - number of functions: 34 + number of shells: 17 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + SOGGA Method XC Functional + SOGGA gradient correction 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: lebedev + Radial quadrature: Euler-MacLaurin + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 75 9.0 590 + H 0.35 78 7.0 590 + Grid pruning is: on + Number of quadrature shells: 309 + Spatial weights used: Stratmann-Scuseria-Frisch + + 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 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -39.15818925 + + Non-variational initial energy + ------------------------------ + + Total energy = -39.482930 + 1-e energy = -70.490914 + 2-e energy = 21.318771 + HOMO = -0.171587 + LUMO = 0.072392 + + Time after variat. SCF: 5.8 + Time prior to 1st pass: 5.8 + + Grid_pts file = ./ch3.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 34 Max. recs in file = 506625431 + + Grid integrated density: 9.000001154526 + Requested integration accuracy: 0.10E-07 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 6.40 6396004 + Stack Space remaining (MW): 13.11 13106756 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -39.5287855527 -4.92D+01 3.84D-03 4.09D-02 6.1 + 3.15D-03 3.67D-02 + Grid integrated density: 9.000001201856 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 2 -39.5377478177 -8.96D-03 1.55D-03 1.56D-03 6.3 + 1.44D-03 1.84D-03 + Grid integrated density: 9.000001256361 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 3 -39.5375107345 2.37D-04 9.69D-04 2.79D-03 6.5 + 6.79D-04 1.92D-03 + Grid integrated density: 9.000001268431 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 4 -39.5388359749 -1.33D-03 3.21D-05 4.79D-07 6.8 + 6.92D-05 6.62D-06 + Grid integrated density: 9.000001268728 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 5 -39.5388392892 -3.31D-06 1.59D-05 1.50D-07 7.0 + 1.89D-05 1.98D-07 + Grid integrated density: 9.000001268703 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 6 -39.5388395245 -2.35D-07 1.58D-06 2.15D-09 7.3 + 1.60D-06 1.21D-09 + + + Total DFT energy = -39.538839524481 + One electron energy = -71.601753257286 + Coulomb energy = 28.536098264134 + Exchange-Corr. energy = -6.162397292612 + Nuclear repulsion energy = 9.689212761283 + + Numeric. integr. density = 9.000001268703 + + Total iterative time = 1.5s + + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 0.999 1.000 1.000 0.993 1.000 1.000 1.000 0.993 0.996 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 0.995 1.000 1.000 0.999 0.996 1.000 1.000 0.996 0.999 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 25 24 26 27 28 29 30 + overlap 0.999 1.000 1.000 0.999 1.000 1.000 0.999 0.999 1.000 1.000 + + + alpha 31 32 33 34 + beta 31 32 33 34 + overlap 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7531 (Exact = 0.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 6.273524227535 0.000000000000 0.000000000000 + 0.000000000000 6.265793558587 0.000000000000 + 0.000000000000 0.000000000000 12.539317786122 + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 4 + No. of electrons : 9 + Alpha electrons : 5 + Beta electrons : 4 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + AO basis - number of functions: 34 + number of shells: 17 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + SOGGA Method XC Functional + SOGGA gradient correction 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: lebedev + Radial quadrature: Euler-MacLaurin + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 75 9.0 590 + H 0.35 78 7.0 590 + Grid pruning is: on + Number of quadrature shells: 309 + Spatial weights used: Stratmann-Scuseria-Frisch + + 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 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = open shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.000000 0.000000 0.000000 -0.000000 -0.000321 -0.000000 + 2 H 0.000000 2.037125 0.000000 -0.000000 -0.011074 0.000000 + 3 H 1.763114 -1.018562 0.000000 -0.009944 0.005698 0.000000 + 4 H -1.763114 -1.018562 0.000000 0.009945 0.005698 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.07 | + ---------------------------------------- + | WALL | 0.00 | 0.07 | + ---------------------------------------- + + Task times cpu: 1.9s wall: 1.9s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31+G** 8 19 4s3p1d + H 6-31+G** 3 5 2s1p + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 4 + No. of electrons : 9 + Alpha electrons : 5 + Beta electrons : 4 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + AO basis - number of functions: 34 + number of shells: 17 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + SOGGA11 Method XC Functional + SOGGA11 gradient correction 1.000 + SOGGA11 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: lebedev + Radial quadrature: Euler-MacLaurin + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 75 9.0 590 + H 0.35 78 7.0 590 + Grid pruning is: on + Number of quadrature shells: 309 + Spatial weights used: Stratmann-Scuseria-Frisch + + 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 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -39.15818925 + + Non-variational initial energy + ------------------------------ + + Total energy = -39.482930 + 1-e energy = -70.490914 + 2-e energy = 21.318771 + HOMO = -0.171587 + LUMO = 0.072392 + + Time after variat. SCF: 7.7 + Time prior to 1st pass: 7.7 + + Grid_pts file = ./ch3.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 34 Max. recs in file = 506625431 + + Grid integrated density: 9.000001154312 + Requested integration accuracy: 0.10E-07 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 6.40 6396004 + Stack Space remaining (MW): 13.11 13106756 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -39.8265068876 -4.95D+01 5.45D-03 5.59D-02 7.9 + 3.74D-03 3.21D-02 + Grid integrated density: 9.000001219126 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 2 -39.8385070050 -1.20D-02 3.22D-03 5.87D-03 8.1 + 3.09D-03 6.88D-03 + Grid integrated density: 9.000001279883 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 3 -39.8389675208 -4.61D-04 1.67D-03 7.44D-03 8.4 + 1.28D-03 5.46D-03 + Grid integrated density: 9.000001293171 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 4 -39.8425007818 -3.53D-03 1.09D-04 1.02D-05 8.6 + 2.20D-04 3.89D-05 + Grid integrated density: 9.000001293646 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 5 -39.8425205296 -1.97D-05 5.50D-05 4.60D-06 8.9 + 5.92D-05 9.67D-07 + Grid integrated density: 9.000001293753 + Requested integration accuracy: 0.10E-07 + Resetting Diis + d= 0,ls=0.0,diis 6 -39.8425226104 -2.08D-06 8.75D-06 2.87D-08 9.1 + 1.43D-05 4.57D-08 + Grid integrated density: 9.000001293736 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 7 -39.8425226481 -3.77D-08 1.64D-06 1.61D-09 9.4 + 3.76D-06 4.99D-09 + + + Total DFT energy = -39.842522648099 + One electron energy = -71.688797711793 + Coulomb energy = 28.642362778299 + Exchange-Corr. energy = -6.485300475887 + Nuclear repulsion energy = 9.689212761283 + + Numeric. integr. density = 9.000001293736 + + Total iterative time = 1.7s + + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 11 10 + overlap 1.000 0.999 0.999 0.999 0.970 0.983 0.969 0.969 0.970 0.970 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 9 12 13 14 15 17 18 16 19 20 + overlap 0.959 0.982 0.997 0.997 0.981 0.998 0.993 0.990 0.996 0.999 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 25 24 26 27 28 29 30 + overlap 0.999 1.000 1.000 0.999 1.000 1.000 0.999 0.999 1.000 1.000 + + + alpha 31 32 33 34 + beta 31 32 33 34 + overlap 1.000 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.) + ------------------ + 6.273524227535 0.000000000000 0.000000000000 + 0.000000000000 6.265793558587 0.000000000000 + 0.000000000000 0.000000000000 12.539317786122 + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 4 + No. of electrons : 9 + Alpha electrons : 5 + Beta electrons : 4 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + AO basis - number of functions: 34 + number of shells: 17 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + SOGGA11 Method XC Functional + SOGGA11 gradient correction 1.000 + SOGGA11 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: lebedev + Radial quadrature: Euler-MacLaurin + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 75 9.0 590 + H 0.35 78 7.0 590 + Grid pruning is: on + Number of quadrature shells: 309 + Spatial weights used: Stratmann-Scuseria-Frisch + + 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 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = open shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.000000 0.000000 0.000000 -0.000000 -0.000377 -0.000000 + 2 H 0.000000 2.037125 0.000000 0.000000 -0.006612 0.000000 + 3 H 1.763114 -1.018562 0.000000 -0.006128 0.003494 0.000000 + 4 H -1.763114 -1.018562 0.000000 0.006128 0.003494 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.07 | + ---------------------------------------- + | WALL | 0.00 | 0.07 | + ---------------------------------------- + + Task times cpu: 2.1s wall: 2.1s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31+G** 8 19 4s3p1d + H 6-31+G** 3 5 2s1p + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 4 + No. of electrons : 9 + Alpha electrons : 5 + Beta electrons : 4 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + AO basis - number of functions: 34 + number of shells: 17 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + SOGGA11-X Method XC Functional + Hartree-Fock (Exact) Exchange 0.402 + SOGGA11-X gradient correction 1.000 + SOGGA11-X Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: lebedev + Radial quadrature: Euler-MacLaurin + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 75 9.0 590 + H 0.35 78 7.0 590 + Grid pruning is: on + Number of quadrature shells: 309 + Spatial weights used: Stratmann-Scuseria-Frisch + + 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 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -39.15818925 + + Non-variational initial energy + ------------------------------ + + Total energy = -39.482930 + 1-e energy = -70.490914 + 2-e energy = 21.318771 + HOMO = -0.171587 + LUMO = 0.072392 + + Time after variat. SCF: 9.7 + Time prior to 1st pass: 9.7 + + Grid_pts file = ./ch3.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 34 Max. recs in file = 506625431 + + Grid integrated density: 9.000001175532 + Requested integration accuracy: 0.10E-07 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 6.40 6396004 + Stack Space remaining (MW): 13.11 13106756 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -39.8229821667 -4.95D+01 2.54D-03 1.10D-02 10.0 + 2.14D-03 1.47D-02 + Grid integrated density: 9.000001217539 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 2 -39.8310137541 -8.03D-03 3.64D-04 2.18D-04 10.3 + 6.09D-04 5.79D-04 + Grid integrated density: 9.000001270753 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 3 -39.8312336448 -2.20D-04 2.94D-04 1.99D-04 10.5 + 1.22D-04 5.44D-05 + Grid integrated density: 9.000001273661 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 4 -39.8313115160 -7.79D-05 5.94D-05 1.68D-06 10.9 + 1.13D-04 1.63D-05 + Grid integrated density: 9.000001274136 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 5 -39.8313207450 -9.23D-06 3.15D-05 3.87D-07 11.1 + 3.76D-05 4.16D-07 + Grid integrated density: 9.000001274323 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 6 -39.8313214283 -6.83D-07 2.42D-06 3.88D-09 11.4 + 1.84D-06 1.16D-09 + + + Total DFT energy = -39.831321428325 + One electron energy = -71.590713198705 + Coulomb energy = 28.545356311146 + Exchange-Corr. energy = -6.475177302049 + Nuclear repulsion energy = 9.689212761283 + + Numeric. integr. density = 9.000001274323 + + Total iterative time = 1.6s + + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 7 8 9 10 + overlap 1.000 0.999 1.000 1.000 0.932 0.996 0.999 0.999 0.931 0.994 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 0.999 0.999 1.000 1.000 0.995 0.999 1.000 1.000 0.999 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 25 24 26 27 28 29 30 + overlap 1.000 1.000 1.000 0.999 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 31 32 33 34 + beta 31 32 33 34 + overlap 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7529 (Exact = 0.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 6.273524227535 0.000000000000 0.000000000000 + 0.000000000000 6.265793558587 0.000000000000 + 0.000000000000 0.000000000000 12.539317786122 + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 4 + No. of electrons : 9 + Alpha electrons : 5 + Beta electrons : 4 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + AO basis - number of functions: 34 + number of shells: 17 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + SOGGA11-X Method XC Functional + Hartree-Fock (Exact) Exchange 0.402 + SOGGA11-X gradient correction 1.000 + SOGGA11-X Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: lebedev + Radial quadrature: Euler-MacLaurin + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 75 9.0 590 + H 0.35 78 7.0 590 + Grid pruning is: on + Number of quadrature shells: 309 + Spatial weights used: Stratmann-Scuseria-Frisch + + 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 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = open shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.000000 0.000000 0.000000 -0.000000 -0.000311 -0.000000 + 2 H 0.000000 2.037125 0.000000 0.000000 -0.003330 -0.000000 + 3 H 1.763114 -1.018562 0.000000 -0.003243 0.001821 0.000000 + 4 H -1.763114 -1.018562 0.000000 0.003243 0.001821 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.07 | + ---------------------------------------- + | WALL | 0.00 | 0.07 | + ---------------------------------------- + + Task times cpu: 2.0s wall: 2.0s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31+G** 8 19 4s3p1d + H 6-31+G** 3 5 2s1p + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 4 + No. of electrons : 9 + Alpha electrons : 5 + Beta electrons : 4 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + AO basis - number of functions: 34 + number of shells: 17 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + N12 Method XC Functional + N12 Exchange Functional 1.000 + N12 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: lebedev + Radial quadrature: Euler-MacLaurin + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 75 9.0 590 + H 0.35 78 7.0 590 + Grid pruning is: on + Number of quadrature shells: 309 + Spatial weights used: Stratmann-Scuseria-Frisch + + 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 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -39.15818925 + + Non-variational initial energy + ------------------------------ + + Total energy = -39.482930 + 1-e energy = -70.490914 + 2-e energy = 21.318771 + HOMO = -0.171587 + LUMO = 0.072392 + + Time after variat. SCF: 11.8 + Time prior to 1st pass: 11.8 + + Grid_pts file = ./ch3.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 34 Max. recs in file = 506625431 + + Grid integrated density: 9.000001169425 + Requested integration accuracy: 0.10E-07 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 6.40 6396004 + Stack Space remaining (MW): 13.11 13106756 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -39.8082948599 -4.95D+01 4.79D-03 3.45D-02 12.1 + 3.31D-03 2.16D-02 + Grid integrated density: 9.000001222679 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 2 -39.8206021377 -1.23D-02 2.48D-03 3.59D-03 12.3 + 1.95D-03 3.85D-03 + Grid integrated density: 9.000001227381 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 3 -39.8208156886 -2.14D-04 1.40D-03 4.42D-03 12.6 + 8.39D-04 2.79D-03 + Grid integrated density: 9.000001251018 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 4 -39.8229601537 -2.14D-03 5.01D-05 4.30D-06 12.9 + 1.10D-04 2.16D-05 + Grid integrated density: 9.000001250786 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 5 -39.8229701801 -1.00D-05 2.76D-05 4.92D-07 13.2 + 3.09D-05 5.74D-07 + Grid integrated density: 9.000001250740 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 6 -39.8229707968 -6.17D-07 3.80D-06 6.03D-09 13.5 + 2.21D-06 2.06D-09 + + + Total DFT energy = -39.822970796814 + One electron energy = -71.698014446824 + Coulomb energy = 28.664869958861 + Exchange-Corr. energy = -6.479039070134 + Nuclear repulsion energy = 9.689212761283 + + Numeric. integr. density = 9.000001250740 + + Total iterative time = 1.7s + + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 7 8 9 6 10 + overlap 1.000 0.999 1.000 1.000 0.956 0.998 0.998 0.998 0.948 0.992 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 18 17 19 20 + overlap 0.994 0.998 0.998 0.998 0.990 0.997 0.998 0.998 0.997 0.999 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 25 24 26 27 28 29 30 + overlap 0.999 1.000 1.000 0.998 1.000 1.000 0.999 0.999 1.000 1.000 + + + alpha 31 32 33 34 + beta 31 32 33 34 + overlap 0.999 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7541 (Exact = 0.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 6.273524227535 0.000000000000 0.000000000000 + 0.000000000000 6.265793558587 0.000000000000 + 0.000000000000 0.000000000000 12.539317786122 + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 4 + No. of electrons : 9 + Alpha electrons : 5 + Beta electrons : 4 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + AO basis - number of functions: 34 + number of shells: 17 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + N12 Method XC Functional + N12 Exchange Functional 1.000 + N12 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: lebedev + Radial quadrature: Euler-MacLaurin + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 75 9.0 590 + H 0.35 78 7.0 590 + Grid pruning is: on + Number of quadrature shells: 309 + Spatial weights used: Stratmann-Scuseria-Frisch + + 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 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = open shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.000000 0.000000 0.000000 0.000000 -0.000275 -0.000000 + 2 H 0.000000 2.037125 0.000000 -0.000000 0.000652 -0.000000 + 3 H 1.763114 -1.018562 0.000000 0.000236 -0.000188 0.000000 + 4 H -1.763114 -1.018562 0.000000 -0.000236 -0.000188 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.07 | + ---------------------------------------- + | WALL | 0.00 | 0.07 | + ---------------------------------------- + + Task times cpu: 2.1s wall: 2.1s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31+G** 8 19 4s3p1d + H 6-31+G** 3 5 2s1p + + + 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 : 4 + No. of electrons : 9 + Alpha electrons : 5 + Beta electrons : 4 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 34 + number of shells: 17 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + N12-SX Method XC Functional + Hartree-Fock (Exact) Exchange 0.250 + N12-SX Exchange Functional 1.000 + N12-SX Correlation Potential 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.11 + Short-Range HF : T + + Grid Information + ---------------- + Grid used for XC integration: lebedev + Radial quadrature: Euler-MacLaurin + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 75 9.0 590 + H 0.35 78 7.0 590 + Grid pruning is: on + Number of quadrature shells: 309 + Spatial weights used: Stratmann-Scuseria-Frisch + + 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 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -39.15818925 + + Non-variational initial energy + ------------------------------ + + Total energy = -39.482930 + 1-e energy = -70.490914 + 2-e energy = 21.318771 + HOMO = -0.171587 + LUMO = 0.072392 + + Time after variat. SCF: 13.9 + Time prior to 1st pass: 13.9 + + Grid_pts file = ./ch3.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 34 Max. recs in file = 506625431 + + Grid integrated density: 9.000001168525 + Requested integration accuracy: 0.10E-07 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 6.40 6397284 + Stack Space remaining (MW): 13.11 13106756 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -39.7993091668 -4.95D+01 4.30D-03 3.91D-02 14.4 + 3.01D-03 2.85D-02 + Grid integrated density: 9.000001224289 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 2 -39.8120272398 -1.27D-02 1.45D-03 1.69D-03 14.8 + 1.55D-03 2.79D-03 + Grid integrated density: 9.000001268886 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 3 -39.8124360931 -4.09D-04 9.13D-04 2.29D-03 15.3 + 5.36D-04 1.25D-03 + Grid integrated density: 9.000001279634 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 4 -39.8134486269 -1.01D-03 7.92D-05 3.32D-06 15.7 + 1.27D-04 1.95D-05 + Grid integrated density: 9.000001280065 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 5 -39.8134621560 -1.35D-05 3.01D-05 4.63D-07 16.2 + 3.72D-05 7.71D-07 + Grid integrated density: 9.000001280106 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 6 -39.8134630551 -8.99D-07 2.64D-06 4.73D-09 16.7 + 2.03D-06 2.44D-09 + + + Total DFT energy = -39.813463055050 + One electron energy = -71.686652846633 + Coulomb energy = 28.645407862657 + Exchange-Corr. energy = -6.461430832357 + Nuclear repulsion energy = 9.689212761283 + + Numeric. integr. density = 9.000001280106 + + Total iterative time = 2.8s + + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 12 + overlap 1.000 0.999 1.000 1.000 0.970 1.000 1.000 1.000 0.973 0.998 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 11 13 14 15 16 18 17 19 20 + overlap 0.999 0.999 0.999 0.999 0.992 0.999 1.000 1.000 0.998 0.999 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 25 24 26 27 28 29 30 + overlap 0.999 1.000 1.000 0.998 1.000 1.000 0.999 0.999 1.000 1.000 + + + alpha 31 32 33 34 + beta 31 32 33 34 + overlap 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7547 (Exact = 0.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 6.273524227535 0.000000000000 0.000000000000 + 0.000000000000 6.265793558587 0.000000000000 + 0.000000000000 0.000000000000 12.539317786122 + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 4 + No. of electrons : 9 + Alpha electrons : 5 + Beta electrons : 4 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 34 + number of shells: 17 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + N12-SX Method XC Functional + Hartree-Fock (Exact) Exchange 0.250 + N12-SX Exchange Functional 1.000 + N12-SX Correlation Potential 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.11 + Short-Range HF : T + + Grid Information + ---------------- + Grid used for XC integration: lebedev + Radial quadrature: Euler-MacLaurin + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 75 9.0 590 + H 0.35 78 7.0 590 + Grid pruning is: on + Number of quadrature shells: 309 + Spatial weights used: Stratmann-Scuseria-Frisch + + 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 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = open shell + + 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 C 0.000000 0.000000 0.000000 -0.000000 -0.000307 -0.000000 + 2 H 0.000000 2.037125 0.000000 -0.000000 -0.000741 -0.000000 + 3 H 1.763114 -1.018562 0.000000 -0.000995 0.000524 0.000000 + 4 H -1.763114 -1.018562 0.000000 0.000995 0.000524 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.34 | + ---------------------------------------- + | WALL | 0.00 | 0.34 | + ---------------------------------------- + + Task times cpu: 3.7s wall: 3.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31+G** 8 19 4s3p1d + H 6-31+G** 3 5 2s1p + + + 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 : 4 + No. of electrons : 9 + Alpha electrons : 5 + Beta electrons : 4 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 34 + number of shells: 17 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M08-HX Method XC Functional + Hartree-Fock (Exact) Exchange 0.522 + M08-HX gradient correction 1.000 + M08-HX Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: lebedev + Radial quadrature: Euler-MacLaurin + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 75 9.0 590 + H 0.35 78 7.0 590 + Grid pruning is: on + Number of quadrature shells: 309 + Spatial weights used: Stratmann-Scuseria-Frisch + + 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 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -39.15818925 + + Non-variational initial energy + ------------------------------ + + Total energy = -39.482930 + 1-e energy = -70.490914 + 2-e energy = 21.318771 + HOMO = -0.171587 + LUMO = 0.072392 + + Time after variat. SCF: 17.6 + Time prior to 1st pass: 17.6 + + Grid_pts file = ./ch3.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 34 Max. recs in file = 506625431 + + Grid integrated density: 9.000001154794 + Requested integration accuracy: 0.10E-07 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 6.40 6397284 + Stack Space remaining (MW): 13.11 13106756 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -39.8183002769 -4.95D+01 2.79D-03 2.13D-02 18.0 + 2.58D-03 2.55D-02 + Grid integrated density: 9.000001191240 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 2 -39.8279897088 -9.69D-03 4.28D-04 2.96D-04 18.4 + 8.27D-04 1.09D-03 + Grid integrated density: 9.000001266881 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 3 -39.8284225261 -4.33D-04 3.84D-04 3.30D-04 18.8 + 1.29D-04 5.62D-05 + Grid integrated density: 9.000001270831 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 4 -39.8285478370 -1.25D-04 1.11D-04 4.54D-06 19.1 + 2.02D-04 4.76D-05 + Grid integrated density: 9.000001271261 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 5 -39.8285756135 -2.78D-05 5.22D-05 1.23D-06 19.5 + 5.82D-05 1.11D-06 + Grid integrated density: 9.000001271518 + Requested integration accuracy: 0.10E-07 + Resetting Diis + d= 0,ls=0.0,diis 6 -39.8285773816 -1.77D-06 2.67D-06 4.49D-09 19.9 + 4.24D-06 6.95D-09 + Grid integrated density: 9.000001271505 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 7 -39.8285773891 -7.52D-09 3.89D-07 1.54D-10 20.2 + 1.91D-07 5.10D-11 + + + Total DFT energy = -39.828577389080 + One electron energy = -71.589556894098 + Coulomb energy = 28.534179706983 + Exchange-Corr. energy = -6.462412963248 + Nuclear repulsion energy = 9.689212761283 + + Numeric. integr. density = 9.000001271505 + + Total iterative time = 2.6s + + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 12 + overlap 1.000 0.999 0.999 0.999 0.792 0.996 0.999 0.999 0.790 0.962 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 11 13 14 15 16 17 18 19 20 + overlap 0.966 0.998 0.999 0.999 0.993 0.996 0.998 0.998 0.995 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 25 24 26 27 28 29 30 + overlap 1.000 0.999 0.999 0.998 1.000 1.000 1.000 1.000 0.999 0.999 + + + alpha 31 32 33 34 + beta 31 32 33 34 + overlap 0.999 0.999 0.999 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.) + ------------------ + 6.273524227535 0.000000000000 0.000000000000 + 0.000000000000 6.265793558587 0.000000000000 + 0.000000000000 0.000000000000 12.539317786122 + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 4 + No. of electrons : 9 + Alpha electrons : 5 + Beta electrons : 4 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 34 + number of shells: 17 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M08-HX Method XC Functional + Hartree-Fock (Exact) Exchange 0.522 + M08-HX gradient correction 1.000 + M08-HX Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: lebedev + Radial quadrature: Euler-MacLaurin + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 75 9.0 590 + H 0.35 78 7.0 590 + Grid pruning is: on + Number of quadrature shells: 309 + Spatial weights used: Stratmann-Scuseria-Frisch + + 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 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = open shell + + 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 C 0.000000 0.000000 0.000000 -0.000000 -0.000338 -0.000000 + 2 H 0.000000 2.037125 0.000000 0.000000 -0.003977 0.000000 + 3 H 1.763114 -1.018562 0.000000 -0.003826 0.002158 0.000000 + 4 H -1.763114 -1.018562 0.000000 0.003826 0.002158 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.16 | + ---------------------------------------- + | WALL | 0.00 | 0.16 | + ---------------------------------------- + + Task times cpu: 3.6s wall: 3.6s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31+G** 8 19 4s3p1d + H 6-31+G** 3 5 2s1p + + + 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 : 4 + No. of electrons : 9 + Alpha electrons : 5 + Beta electrons : 4 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 34 + number of shells: 17 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M11 Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + M11 gradient correction 1.000 + M11 Correlation Potential 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.43 + Beta : 0.57 + Gamma : 0.25 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: lebedev + Radial quadrature: Euler-MacLaurin + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 75 9.0 590 + H 0.35 78 7.0 590 + Grid pruning is: on + Number of quadrature shells: 309 + Spatial weights used: Stratmann-Scuseria-Frisch + + 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 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -39.15818925 + + Non-variational initial energy + ------------------------------ + + Total energy = -39.482930 + 1-e energy = -70.490914 + 2-e energy = 21.318771 + HOMO = -0.171587 + LUMO = 0.072392 + + Time after variat. SCF: 21.2 + Time prior to 1st pass: 21.2 + + Grid_pts file = ./ch3.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 34 Max. recs in file = 506625431 + + Grid integrated density: 9.000001154401 + Requested integration accuracy: 0.10E-07 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 6.40 6397284 + Stack Space remaining (MW): 13.11 13106756 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -39.7942356996 -4.95D+01 2.95D-03 3.29D-02 21.6 + 2.47D-03 2.82D-02 + Grid integrated density: 9.000001195171 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 2 -39.8050169405 -1.08D-02 5.77D-04 5.58D-04 22.0 + 8.50D-04 1.14D-03 + Grid integrated density: 9.000001277161 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 3 -39.8055041288 -4.87D-04 3.04D-04 2.25D-04 22.4 + 1.54D-04 7.04D-05 + Grid integrated density: 9.000001280351 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 4 -39.8055940902 -9.00D-05 7.52D-05 3.23D-06 22.8 + 1.32D-04 2.10D-05 + Grid integrated density: 9.000001281082 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 5 -39.8056056657 -1.16D-05 4.01D-05 4.99D-07 23.3 + 4.32D-05 5.67D-07 + Grid integrated density: 9.000001281351 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 6 -39.8056066386 -9.73D-07 3.98D-06 8.69D-09 23.7 + 5.55D-06 7.84D-09 + + + Total DFT energy = -39.805606638576 + One electron energy = -71.627376570298 + Coulomb energy = 28.570601867260 + Exchange-Corr. energy = -6.438044696821 + Nuclear repulsion energy = 9.689212761283 + + Numeric. integr. density = 9.000001281351 + + Total iterative time = 2.5s + + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 7 8 9 10 + overlap 1.000 0.999 1.000 1.000 0.776 0.998 1.000 1.000 0.774 0.997 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 18 17 19 20 + overlap 0.999 0.999 1.000 1.000 0.996 0.991 0.999 0.999 0.989 0.999 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 25 22 23 24 26 27 28 29 30 + overlap 0.999 0.997 0.999 0.999 1.000 1.000 0.999 0.999 0.999 0.999 + + + alpha 31 32 33 34 + beta 31 32 33 34 + overlap 0.999 0.999 0.999 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7523 (Exact = 0.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 6.273524227535 0.000000000000 0.000000000000 + 0.000000000000 6.265793558587 0.000000000000 + 0.000000000000 0.000000000000 12.539317786122 + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 4 + No. of electrons : 9 + Alpha electrons : 5 + Beta electrons : 4 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 34 + number of shells: 17 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M11 Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + M11 gradient correction 1.000 + M11 Correlation Potential 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.43 + Beta : 0.57 + Gamma : 0.25 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: lebedev + Radial quadrature: Euler-MacLaurin + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 75 9.0 590 + H 0.35 78 7.0 590 + Grid pruning is: on + Number of quadrature shells: 309 + Spatial weights used: Stratmann-Scuseria-Frisch + + 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 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = open shell + + 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 C 0.000000 0.000000 0.000000 -0.000000 -0.000315 -0.000000 + 2 H 0.000000 2.037125 0.000000 0.000000 -0.005307 0.000000 + 3 H 1.763114 -1.018562 0.000000 -0.004954 0.002811 0.000000 + 4 H -1.763114 -1.018562 0.000000 0.004954 0.002811 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.33 | + ---------------------------------------- + | WALL | 0.00 | 0.33 | + ---------------------------------------- + + Task times cpu: 3.7s wall: 3.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31+G** 8 19 4s3p1d + H 6-31+G** 3 5 2s1p + + + 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 : 4 + No. of electrons : 9 + Alpha electrons : 5 + Beta electrons : 4 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 34 + number of shells: 17 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M11-L Method XC Functional + M11-L gradient correction 1.000 + M11-L Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: lebedev + Radial quadrature: Euler-MacLaurin + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 75 9.0 590 + H 0.35 78 7.0 590 + Grid pruning is: on + Number of quadrature shells: 309 + Spatial weights used: Stratmann-Scuseria-Frisch + + 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 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -39.15818925 + + Non-variational initial energy + ------------------------------ + + Total energy = -39.482930 + 1-e energy = -70.490914 + 2-e energy = 21.318771 + HOMO = -0.171587 + LUMO = 0.072392 + + Time after variat. SCF: 24.9 + Time prior to 1st pass: 24.9 + + Grid_pts file = ./ch3.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 34 Max. recs in file = 506625431 + + Grid integrated density: 9.000001154775 + Requested integration accuracy: 0.10E-07 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 6.40 6397284 + Stack Space remaining (MW): 13.11 13106756 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -39.8161647922 -4.95D+01 2.88D-03 3.81D-02 25.3 + 3.34D-03 6.86D-02 + Grid integrated density: 9.000001188252 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 2 -39.8269152086 -1.08D-02 9.68D-04 5.62D-04 25.7 + 1.00D-03 1.17D-03 + Grid integrated density: 9.000001239575 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 3 -39.8270809815 -1.66D-04 7.00D-04 8.83D-04 26.1 + 3.72D-04 5.03D-04 + Grid integrated density: 9.000001249139 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 4 -39.8275003330 -4.19D-04 5.12D-05 6.98D-06 26.4 + 1.45D-04 2.98D-05 + Grid integrated density: 9.000001248620 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 5 -39.8275148148 -1.45D-05 1.95D-05 2.82D-07 26.8 + 2.05D-05 1.66D-07 + Grid integrated density: 9.000001248620 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 6 -39.8275150672 -2.52D-07 2.98D-06 1.42D-08 27.1 + 3.77D-06 6.40D-09 + + + Total DFT energy = -39.827515067157 + One electron energy = -71.582914584900 + Coulomb energy = 28.574121171748 + Exchange-Corr. energy = -6.507934415288 + Nuclear repulsion energy = 9.689212761283 + + Numeric. integr. density = 9.000001248620 + + Total iterative time = 2.2s + + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 12 + overlap 1.000 0.998 0.999 0.999 0.936 0.998 0.999 0.999 0.934 0.934 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 11 13 14 15 16 18 17 19 20 + overlap 0.937 0.999 0.999 0.999 0.993 0.959 0.958 0.998 0.916 0.998 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 25 24 26 27 28 29 30 + overlap 0.998 0.997 0.998 0.992 1.000 1.000 0.998 0.998 0.999 0.999 + + + alpha 31 32 33 34 + beta 31 32 33 34 + overlap 0.998 0.997 0.997 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7574 (Exact = 0.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 6.273524227535 0.000000000000 0.000000000000 + 0.000000000000 6.265793558587 0.000000000000 + 0.000000000000 0.000000000000 12.539317786122 + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 4 + No. of electrons : 9 + Alpha electrons : 5 + Beta electrons : 4 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 34 + number of shells: 17 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M11-L Method XC Functional + M11-L gradient correction 1.000 + M11-L Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: lebedev + Radial quadrature: Euler-MacLaurin + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 75 9.0 590 + H 0.35 78 7.0 590 + Grid pruning is: on + Number of quadrature shells: 309 + Spatial weights used: Stratmann-Scuseria-Frisch + + 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 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = open shell + + 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 C 0.000000 0.000000 0.000000 -0.000000 -0.000326 -0.000000 + 2 H 0.000000 2.037125 0.000000 0.000000 -0.005034 0.000000 + 3 H 1.763114 -1.018562 0.000000 -0.004732 0.002680 0.000000 + 4 H -1.763114 -1.018562 0.000000 0.004732 0.002680 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.16 | + ---------------------------------------- + | WALL | 0.00 | 0.16 | + ---------------------------------------- + + Task times cpu: 3.2s wall: 3.2s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31+G** 8 19 4s3p1d + H 6-31+G** 3 5 2s1p + + + 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 : 4 + No. of electrons : 9 + Alpha electrons : 5 + Beta electrons : 4 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 34 + number of shells: 17 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + MN12-L Method XC Functional + MN12-L Exchange Functional 1.000 + MN12-L Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: lebedev + Radial quadrature: Euler-MacLaurin + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 75 9.0 590 + H 0.35 78 7.0 590 + Grid pruning is: on + Number of quadrature shells: 309 + Spatial weights used: Stratmann-Scuseria-Frisch + + 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 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -39.15818925 + + Non-variational initial energy + ------------------------------ + + Total energy = -39.482930 + 1-e energy = -70.490914 + 2-e energy = 21.318771 + HOMO = -0.171587 + LUMO = 0.072392 + + Time after variat. SCF: 28.1 + Time prior to 1st pass: 28.1 + + Grid_pts file = ./ch3.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 34 Max. recs in file = 506625431 + + Grid integrated density: 9.000001155021 + Requested integration accuracy: 0.10E-07 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 6.40 6397284 + Stack Space remaining (MW): 13.11 13106756 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -39.7664373700 -4.95D+01 2.81D-03 1.08D-02 28.4 + 2.80D-03 2.17D-02 + Grid integrated density: 9.000001192742 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 2 -39.7758449860 -9.41D-03 6.99D-04 3.02D-04 28.8 + 5.23D-04 8.44D-04 + Grid integrated density: 9.000001261103 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 3 -39.7761866344 -3.42D-04 4.19D-04 1.50D-04 29.1 + 1.69D-04 4.73D-05 + Grid integrated density: 9.000001266271 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 4 -39.7762363519 -4.97D-05 9.74D-05 2.98D-05 29.5 + 1.49D-04 5.76D-05 + Grid integrated density: 9.000001264742 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 5 -39.7762633789 -2.70D-05 3.22D-05 1.08D-06 29.8 + 2.63D-05 2.62D-07 + Grid integrated density: 9.000001264932 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 6 -39.7762642205 -8.42D-07 6.46D-06 2.84D-08 30.2 + 9.07D-06 3.02D-08 + + + Total DFT energy = -39.776264220524 + One electron energy = -71.532557419231 + Coulomb energy = 28.484335415218 + Exchange-Corr. energy = -6.417254977794 + Nuclear repulsion energy = 9.689212761283 + + Numeric. integr. density = 9.000001264932 + + Total iterative time = 2.1s + + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 12 + overlap 1.000 0.997 0.999 0.999 0.910 0.998 1.000 1.000 0.908 0.994 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 11 13 14 15 16 17 18 19 20 + overlap 0.997 0.997 0.998 0.998 0.996 0.973 0.995 0.995 0.967 0.998 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 25 24 26 27 28 29 30 + overlap 0.998 0.998 0.998 0.991 1.000 0.999 0.998 0.998 0.999 0.999 + + + alpha 31 32 33 34 + beta 31 32 33 34 + overlap 0.997 0.997 0.997 0.999 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7581 (Exact = 0.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 6.273524227535 0.000000000000 0.000000000000 + 0.000000000000 6.265793558587 0.000000000000 + 0.000000000000 0.000000000000 12.539317786122 + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 4 + No. of electrons : 9 + Alpha electrons : 5 + Beta electrons : 4 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 34 + number of shells: 17 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + MN12-L Method XC Functional + MN12-L Exchange Functional 1.000 + MN12-L Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: lebedev + Radial quadrature: Euler-MacLaurin + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 75 9.0 590 + H 0.35 78 7.0 590 + Grid pruning is: on + Number of quadrature shells: 309 + Spatial weights used: Stratmann-Scuseria-Frisch + + 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 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = open shell + + 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 C 0.000000 0.000000 0.000000 -0.000000 -0.000312 -0.000000 + 2 H 0.000000 2.037125 0.000000 0.000000 -0.001192 0.000000 + 3 H 1.763114 -1.018562 0.000000 -0.001390 0.000752 0.000000 + 4 H -1.763114 -1.018562 0.000000 0.001390 0.000752 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.16 | + ---------------------------------------- + | WALL | 0.00 | 0.16 | + ---------------------------------------- + + Task times cpu: 3.1s wall: 3.1s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31+G** 8 19 4s3p1d + H 6-31+G** 3 5 2s1p + + + 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 : 4 + No. of electrons : 9 + Alpha electrons : 5 + Beta electrons : 4 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 34 + number of shells: 17 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + MN12-SX Method XC Functional + Hartree-Fock (Exact) Exchange 0.250 + MN12-SX Exchange Functional 1.000 + MN12-SX Correlation Potential 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.11 + Short-Range HF : T + + Grid Information + ---------------- + Grid used for XC integration: lebedev + Radial quadrature: Euler-MacLaurin + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 75 9.0 590 + H 0.35 78 7.0 590 + Grid pruning is: on + Number of quadrature shells: 309 + Spatial weights used: Stratmann-Scuseria-Frisch + + 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 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -39.15818925 + + Non-variational initial energy + ------------------------------ + + Total energy = -39.482930 + 1-e energy = -70.490914 + 2-e energy = 21.318771 + HOMO = -0.171587 + LUMO = 0.072392 + + Time after variat. SCF: 31.2 + Time prior to 1st pass: 31.2 + + Grid_pts file = ./ch3.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 34 Max. recs in file = 506625431 + + Grid integrated density: 9.000001154783 + Requested integration accuracy: 0.10E-07 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 6.40 6397284 + Stack Space remaining (MW): 13.11 13106756 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -39.7809598604 -4.95D+01 2.84D-03 1.06D-02 31.8 + 2.22D-03 1.51D-02 + Grid integrated density: 9.000001201686 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 2 -39.7902437652 -9.28D-03 5.99D-04 3.64D-04 32.2 + 7.76D-04 1.23D-03 + Grid integrated density: 9.000001266416 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 3 -39.7905731922 -3.29D-04 5.01D-04 4.84D-04 32.6 + 2.75D-04 2.49D-04 + Grid integrated density: 9.000001272527 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 4 -39.7907977881 -2.25D-04 4.39D-05 6.28D-06 33.0 + 1.18D-04 3.02D-05 + Grid integrated density: 9.000001272121 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 5 -39.7908120391 -1.43D-05 2.09D-05 4.94D-07 33.6 + 2.33D-05 3.80D-07 + Grid integrated density: 9.000001272170 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 6 -39.7908125908 -5.52D-07 3.05D-06 7.76D-09 34.0 + 3.71D-06 1.27D-08 + + + Total DFT energy = -39.790812590819 + One electron energy = -71.563369424232 + Coulomb energy = 28.518139022490 + Exchange-Corr. energy = -6.434794950360 + Nuclear repulsion energy = 9.689212761283 + + Numeric. integr. density = 9.000001272170 + + Total iterative time = 2.8s + + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 9 7 8 6 5 10 + overlap 1.000 0.998 0.999 0.999 0.873 0.998 0.998 0.980 0.880 0.975 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 0.997 0.997 0.999 0.999 0.985 0.993 0.998 0.998 0.991 0.999 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 25 24 26 27 28 29 30 + overlap 0.999 0.999 0.999 0.991 1.000 1.000 0.999 0.999 1.000 1.000 + + + alpha 31 32 33 34 + beta 31 32 33 34 + overlap 0.995 0.999 0.999 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7574 (Exact = 0.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 6.273524227535 0.000000000000 0.000000000000 + 0.000000000000 6.265793558587 0.000000000000 + 0.000000000000 0.000000000000 12.539317786122 + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 4 + No. of electrons : 9 + Alpha electrons : 5 + Beta electrons : 4 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 34 + number of shells: 17 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + MN12-SX Method XC Functional + Hartree-Fock (Exact) Exchange 0.250 + MN12-SX Exchange Functional 1.000 + MN12-SX Correlation Potential 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.11 + Short-Range HF : T + + Grid Information + ---------------- + Grid used for XC integration: lebedev + Radial quadrature: Euler-MacLaurin + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 75 9.0 590 + H 0.35 78 7.0 590 + Grid pruning is: on + Number of quadrature shells: 309 + Spatial weights used: Stratmann-Scuseria-Frisch + + 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 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = open shell + + 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 C 0.000000 0.000000 0.000000 -0.000000 -0.000327 -0.000000 + 2 H 0.000000 2.037125 0.000000 0.000000 -0.005066 0.000000 + 3 H 1.763114 -1.018562 0.000000 -0.004756 0.002697 0.000000 + 4 H -1.763114 -1.018562 0.000000 0.004756 0.002697 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.35 | + ---------------------------------------- + | WALL | 0.00 | 0.35 | + ---------------------------------------- + + Task times cpu: 4.0s wall: 4.0s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31+G** 8 19 4s3p1d + H 6-31+G** 3 5 2s1p + + + 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 : 4 + No. of electrons : 9 + Alpha electrons : 5 + Beta electrons : 4 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 34 + number of shells: 17 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + MN15-L Method XC Functional + MN15-L Exchange Functional 1.000 + MN15-L Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: lebedev + Radial quadrature: Euler-MacLaurin + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 75 9.0 590 + H 0.35 78 7.0 590 + Grid pruning is: on + Number of quadrature shells: 309 + Spatial weights used: Stratmann-Scuseria-Frisch + + 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 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -39.15818925 + + Non-variational initial energy + ------------------------------ + + Total energy = -39.482930 + 1-e energy = -70.490914 + 2-e energy = 21.318771 + HOMO = -0.171587 + LUMO = 0.072392 + + Time after variat. SCF: 35.2 + Time prior to 1st pass: 35.2 + + Grid_pts file = ./ch3.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 34 Max. recs in file = 506625431 + + Grid integrated density: 9.000001154794 + Requested integration accuracy: 0.10E-07 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 6.40 6397284 + Stack Space remaining (MW): 13.11 13106756 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -39.7801080349 -4.95D+01 2.64D-03 2.29D-02 35.6 + 3.76D-03 3.13D-02 + Grid integrated density: 9.000001177656 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 2 -39.7900420536 -9.93D-03 9.87D-04 8.67D-04 35.9 + 3.41D-04 6.98D-04 + Grid integrated density: 9.000001261615 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 3 -39.7903681374 -3.26D-04 3.14D-04 1.77D-04 36.3 + 4.01D-04 3.34D-04 + Grid integrated density: 9.000001257528 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 4 -39.7904923141 -1.24D-04 1.79D-04 5.91D-05 36.7 + 5.82D-05 2.61D-05 + Grid integrated density: 9.000001259691 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 5 -39.7905200960 -2.78D-05 1.19D-05 1.22D-07 37.1 + 1.75D-05 2.62D-07 + Grid integrated density: 9.000001259736 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 6 -39.7905203331 -2.37D-07 2.26D-06 3.59D-09 37.4 + 3.63D-06 7.27D-09 + + + Total DFT energy = -39.790520333050 + One electron energy = -71.428971593244 + Coulomb energy = 28.357363033924 + Exchange-Corr. energy = -6.408124535013 + Nuclear repulsion energy = 9.689212761283 + + Numeric. integr. density = 9.000001259736 + + Total iterative time = 2.3s + + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 12 + overlap 1.000 0.997 0.999 0.999 0.957 0.999 1.000 1.000 0.956 0.996 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 11 13 14 15 16 17 18 19 20 + overlap 0.999 0.999 1.000 1.000 0.995 0.986 1.000 0.999 0.983 0.998 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 25 24 26 27 28 29 30 + overlap 0.998 0.999 1.000 0.992 1.000 1.000 0.998 0.998 1.000 1.000 + + + alpha 31 32 33 34 + beta 31 32 33 34 + overlap 0.998 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7574 (Exact = 0.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 6.273524227535 0.000000000000 0.000000000000 + 0.000000000000 6.265793558587 0.000000000000 + 0.000000000000 0.000000000000 12.539317786122 + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 4 + No. of electrons : 9 + Alpha electrons : 5 + Beta electrons : 4 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 34 + number of shells: 17 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + MN15-L Method XC Functional + MN15-L Exchange Functional 1.000 + MN15-L Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: lebedev + Radial quadrature: Euler-MacLaurin + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 75 9.0 590 + H 0.35 78 7.0 590 + Grid pruning is: on + Number of quadrature shells: 309 + Spatial weights used: Stratmann-Scuseria-Frisch + + 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 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = open shell + + 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 C 0.000000 0.000000 0.000000 -0.000000 -0.000328 -0.000000 + 2 H 0.000000 2.037125 0.000000 0.000000 -0.008749 0.000000 + 3 H 1.763114 -1.018562 0.000000 -0.007947 0.004539 0.000000 + 4 H -1.763114 -1.018562 0.000000 0.007947 0.004539 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.16 | + ---------------------------------------- + | WALL | 0.00 | 0.16 | + ---------------------------------------- + + Task times cpu: 3.3s wall: 3.3s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31+G** 8 19 4s3p1d + H 6-31+G** 3 5 2s1p + + + 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 : 4 + No. of electrons : 9 + Alpha electrons : 5 + Beta electrons : 4 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 34 + number of shells: 17 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + MN15 Method XC Functional + Hartree-Fock (Exact) Exchange 0.440 + MN15 Exchange Functional 1.000 + MN15 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: lebedev + Radial quadrature: Euler-MacLaurin + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 75 9.0 590 + H 0.35 78 7.0 590 + Grid pruning is: on + Number of quadrature shells: 309 + Spatial weights used: Stratmann-Scuseria-Frisch + + 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 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -39.15818925 + + Non-variational initial energy + ------------------------------ + + Total energy = -39.482930 + 1-e energy = -70.490914 + 2-e energy = 21.318771 + HOMO = -0.171587 + LUMO = 0.072392 + + Time after variat. SCF: 38.4 + Time prior to 1st pass: 38.4 + + Grid_pts file = ./ch3.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 34 Max. recs in file = 506625431 + + Grid integrated density: 9.000001154251 + Requested integration accuracy: 0.10E-07 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 6.40 6397284 + Stack Space remaining (MW): 13.11 13106756 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -39.7634083197 -4.95D+01 3.92D-03 6.78D-02 38.8 + 4.14D-03 7.25D-02 + Grid integrated density: 9.000001207723 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 2 -39.7798099127 -1.64D-02 5.02D-04 4.84D-04 39.2 + 1.01D-03 1.32D-03 + Grid integrated density: 9.000001273365 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 3 -39.7802925680 -4.83D-04 4.76D-04 5.11D-04 39.6 + 2.17D-04 1.63D-04 + Grid integrated density: 9.000001278351 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 4 -39.7804859351 -1.93D-04 9.26D-05 9.40D-06 40.0 + 2.09D-04 5.25D-05 + Grid integrated density: 9.000001279167 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 5 -39.7805142821 -2.83D-05 6.15D-05 9.52D-07 40.4 + 6.78D-05 1.32D-06 + Grid integrated density: 9.000001279742 + Requested integration accuracy: 0.10E-07 + Resetting Diis + d= 0,ls=0.0,diis 6 -39.7805165389 -2.26D-06 7.62D-06 1.65D-08 40.7 + 8.58D-06 1.75D-08 + Grid integrated density: 9.000001279809 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 7 -39.7805165681 -2.91D-08 2.65D-07 5.29D-11 41.1 + 3.96D-07 7.83D-11 + + + Total DFT energy = -39.780516568067 + One electron energy = -71.589341746161 + Coulomb energy = 28.526749992219 + Exchange-Corr. energy = -6.407137575408 + Nuclear repulsion energy = 9.689212761283 + + Numeric. integr. density = 9.000001279809 + + Total iterative time = 2.6s + + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 7 8 9 10 + overlap 1.000 0.999 1.000 1.000 0.983 0.996 1.000 1.000 0.983 0.992 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 0.999 0.987 1.000 1.000 0.996 0.981 0.999 0.999 0.978 0.999 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 25 22 23 24 26 27 28 29 30 + overlap 0.999 0.995 0.998 1.000 1.000 1.000 0.999 0.999 0.999 0.999 + + + alpha 31 32 33 34 + beta 31 32 33 34 + overlap 0.998 0.999 0.999 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7544 (Exact = 0.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 6.273524227535 0.000000000000 0.000000000000 + 0.000000000000 6.265793558587 0.000000000000 + 0.000000000000 0.000000000000 12.539317786122 + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 4 + No. of electrons : 9 + Alpha electrons : 5 + Beta electrons : 4 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 34 + number of shells: 17 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + MN15 Method XC Functional + Hartree-Fock (Exact) Exchange 0.440 + MN15 Exchange Functional 1.000 + MN15 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: lebedev + Radial quadrature: Euler-MacLaurin + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 75 9.0 590 + H 0.35 78 7.0 590 + Grid pruning is: on + Number of quadrature shells: 309 + Spatial weights used: Stratmann-Scuseria-Frisch + + 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 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = open shell + + 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 C 0.000000 0.000000 0.000000 -0.000000 -0.000313 -0.000000 + 2 H 0.000000 2.037125 0.000000 -0.000000 -0.001883 0.000000 + 3 H 1.763114 -1.018562 0.000000 -0.001986 0.001098 0.000000 + 4 H -1.763114 -1.018562 0.000000 0.001986 0.001098 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.17 | + ---------------------------------------- + | WALL | 0.00 | 0.17 | + ---------------------------------------- + + Task times cpu: 3.6s wall: 3.6s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31+G** 8 19 4s3p1d + H 6-31+G** 3 5 2s1p + + + 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 : 4 + No. of electrons : 9 + Alpha electrons : 5 + Beta electrons : 4 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 34 + number of shells: 17 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + revM06-L Method XC Functional + revM06-L Exchange Functional 1.000 + revM06-L Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: lebedev + Radial quadrature: Euler-MacLaurin + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 75 9.0 590 + H 0.35 78 7.0 590 + Grid pruning is: on + Number of quadrature shells: 309 + Spatial weights used: Stratmann-Scuseria-Frisch + + 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 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -39.15818925 + + Non-variational initial energy + ------------------------------ + + Total energy = -39.482930 + 1-e energy = -70.490914 + 2-e energy = 21.318771 + HOMO = -0.171587 + LUMO = 0.072392 + + Time after variat. SCF: 42.1 + Time prior to 1st pass: 42.1 + + Grid_pts file = ./ch3.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 34 Max. recs in file = 506625431 + + Grid integrated density: 9.000001140953 + Requested integration accuracy: 0.10E-07 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 6.40 6397284 + Stack Space remaining (MW): 13.11 13106756 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -39.7970319301 -4.95D+01 3.71D-03 2.58D-02 42.5 + 3.36D-03 2.77D-02 + Grid integrated density: 9.000001192851 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 2 -39.8102208127 -1.32D-02 6.47D-04 5.86D-04 42.9 + 1.15D-03 2.12D-03 + Grid integrated density: 9.000001283734 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 3 -39.8108585364 -6.38D-04 6.80D-04 1.11D-03 43.3 + 3.81D-04 4.69D-04 + Grid integrated density: 9.000001288960 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 4 -39.8113037598 -4.45D-04 5.74D-05 5.80D-06 43.7 + 1.91D-04 6.05D-05 + Grid integrated density: 9.000001289089 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 5 -39.8113338764 -3.01D-05 3.31D-05 9.24D-07 44.1 + 3.54D-05 5.94D-07 + Grid integrated density: 9.000001289198 + Requested integration accuracy: 0.10E-07 + Resetting Diis + d= 0,ls=0.0,diis 6 -39.8113349737 -1.10D-06 3.86D-06 6.22D-09 44.5 + 6.18D-06 3.33D-08 + Grid integrated density: 9.000001289191 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 7 -39.8113349964 -2.27D-08 3.51D-07 6.35D-11 44.9 + 2.52D-07 2.40D-10 + + + Total DFT energy = -39.811334996401 + One electron energy = -71.618375045243 + Coulomb energy = 28.577335948179 + Exchange-Corr. energy = -6.459508660620 + Nuclear repulsion energy = 9.689212761283 + + Numeric. integr. density = 9.000001289191 + + Total iterative time = 2.9s + + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 12 + overlap 1.000 0.997 0.999 0.999 0.975 0.998 1.000 1.000 0.979 0.994 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 11 13 14 15 16 17 18 19 20 + overlap 0.998 1.000 1.000 1.000 0.995 0.999 1.000 1.000 0.998 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 25 24 26 27 28 29 30 + overlap 1.000 1.000 1.000 0.996 1.000 1.000 1.000 1.000 0.999 0.999 + + + alpha 31 32 33 34 + beta 31 32 33 34 + overlap 1.000 0.999 0.999 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7591 (Exact = 0.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 6.273524227535 0.000000000000 0.000000000000 + 0.000000000000 6.265793558587 0.000000000000 + 0.000000000000 0.000000000000 12.539317786122 + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 4 + No. of electrons : 9 + Alpha electrons : 5 + Beta electrons : 4 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 34 + number of shells: 17 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + revM06-L Method XC Functional + revM06-L Exchange Functional 1.000 + revM06-L Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: lebedev + Radial quadrature: Euler-MacLaurin + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 75 9.0 590 + H 0.35 78 7.0 590 + Grid pruning is: on + Number of quadrature shells: 309 + Spatial weights used: Stratmann-Scuseria-Frisch + + 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 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = open shell + + 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 C 0.000000 0.000000 0.000000 0.000000 -0.000304 -0.000000 + 2 H 0.000000 2.037125 0.000000 -0.000000 -0.002160 0.000000 + 3 H 1.763114 -1.018562 0.000000 -0.002222 0.001232 -0.000000 + 4 H -1.763114 -1.018562 0.000000 0.002222 0.001232 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.17 | + ---------------------------------------- + | WALL | 0.00 | 0.17 | + ---------------------------------------- + + Task times cpu: 3.9s wall: 3.9s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31+G** 8 19 4s3p1d + H 6-31+G** 3 5 2s1p + + + 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 : 4 + No. of electrons : 9 + Alpha electrons : 5 + Beta electrons : 4 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 34 + number of shells: 17 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + revM06 Method XC Functional + Hartree-Fock (Exact) Exchange 0.404 + revM06 Exchange Functional 1.000 + revM06 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: lebedev + Radial quadrature: Euler-MacLaurin + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 75 9.0 590 + H 0.35 78 7.0 590 + Grid pruning is: on + Number of quadrature shells: 309 + Spatial weights used: Stratmann-Scuseria-Frisch + + 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 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -39.15818925 + + Non-variational initial energy + ------------------------------ + + Total energy = -39.482930 + 1-e energy = -70.490914 + 2-e energy = 21.318771 + HOMO = -0.171587 + LUMO = 0.072392 + + Time after variat. SCF: 46.0 + Time prior to 1st pass: 46.0 + + Grid_pts file = ./ch3.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 34 Max. recs in file = 506625431 + + Grid integrated density: 9.000001155121 + Requested integration accuracy: 0.10E-07 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 6.40 6397284 + Stack Space remaining (MW): 13.11 13106756 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -39.7856195962 -4.95D+01 3.25D-03 3.11D-02 46.5 + 2.84D-03 2.87D-02 + Grid integrated density: 9.000001203697 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 2 -39.7965710359 -1.10D-02 6.58D-04 6.17D-04 47.1 + 1.10D-03 1.70D-03 + Grid integrated density: 9.000001277627 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 3 -39.7970773939 -5.06D-04 5.18D-04 7.45D-04 47.6 + 2.39D-04 2.66D-04 + Grid integrated density: 9.000001282480 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 4 -39.7973664619 -2.89D-04 9.49D-05 2.79D-06 48.1 + 1.77D-04 3.05D-05 + Grid integrated density: 9.000001283185 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 5 -39.7973860006 -1.95D-05 3.24D-05 4.49D-07 48.5 + 3.81D-05 5.93D-07 + Grid integrated density: 9.000001283309 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 6 -39.7973868299 -8.29D-07 2.53D-06 4.11D-09 49.0 + 2.49D-06 3.37D-09 + + + Total DFT energy = -39.797386829883 + One electron energy = -71.625458898683 + Coulomb energy = 28.573494120123 + Exchange-Corr. energy = -6.434634812606 + Nuclear repulsion energy = 9.689212761283 + + Numeric. integr. density = 9.000001283309 + + Total iterative time = 3.0s + + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 7 8 9 12 + overlap 1.000 0.999 1.000 1.000 0.970 1.000 1.000 1.000 0.974 0.996 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 11 13 14 15 16 17 18 19 20 + overlap 0.997 0.999 0.999 0.999 0.996 1.000 0.999 0.999 0.999 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 25 24 26 27 28 29 30 + overlap 1.000 0.999 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 31 32 33 34 + beta 31 32 33 34 + overlap 0.999 0.999 0.999 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7543 (Exact = 0.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 6.273524227535 0.000000000000 0.000000000000 + 0.000000000000 6.265793558587 0.000000000000 + 0.000000000000 0.000000000000 12.539317786122 + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 4 + No. of electrons : 9 + Alpha electrons : 5 + Beta electrons : 4 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 34 + number of shells: 17 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + revM06 Method XC Functional + Hartree-Fock (Exact) Exchange 0.404 + revM06 Exchange Functional 1.000 + revM06 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: lebedev + Radial quadrature: Euler-MacLaurin + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 75 9.0 590 + H 0.35 78 7.0 590 + Grid pruning is: on + Number of quadrature shells: 309 + Spatial weights used: Stratmann-Scuseria-Frisch + + 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 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = open shell + + 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 C 0.000000 0.000000 0.000000 -0.000000 -0.000308 -0.000000 + 2 H 0.000000 2.037125 0.000000 0.000000 -0.002386 0.000000 + 3 H 1.763114 -1.018562 0.000000 -0.002421 0.001347 0.000000 + 4 H -1.763114 -1.018562 0.000000 0.002421 0.001347 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.18 | + ---------------------------------------- + | WALL | 0.00 | 0.18 | + ---------------------------------------- + + Task times cpu: 4.1s wall: 4.1s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31+G** 8 19 4s3p1d + H 6-31+G** 3 5 2s1p + + + 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 : 4 + No. of electrons : 9 + Alpha electrons : 5 + Beta electrons : 4 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 34 + number of shells: 17 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + revM11 Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + revM11 Exchange Functional 1.000 + revM11 Correlation Potential 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.22 + Beta : 0.77 + Gamma : 0.40 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: lebedev + Radial quadrature: Euler-MacLaurin + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 75 9.0 590 + H 0.35 78 7.0 590 + Grid pruning is: on + Number of quadrature shells: 309 + Spatial weights used: Stratmann-Scuseria-Frisch + + 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 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -39.15818925 + + Non-variational initial energy + ------------------------------ + + Total energy = -39.482930 + 1-e energy = -70.490914 + 2-e energy = 21.318771 + HOMO = -0.171587 + LUMO = 0.072392 + + Time after variat. SCF: 50.1 + Time prior to 1st pass: 50.1 + + Grid_pts file = ./ch3.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 34 Max. recs in file = 506625431 + + Grid integrated density: 9.000001154794 + Requested integration accuracy: 0.10E-07 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 6.40 6397284 + Stack Space remaining (MW): 13.11 13106756 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -39.7946779481 -4.95D+01 3.37D-03 4.48D-02 50.7 + 2.81D-03 3.86D-02 + Grid integrated density: 9.000001196859 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 2 -39.8087535871 -1.41D-02 6.03D-04 7.87D-04 51.2 + 1.01D-03 1.68D-03 + Grid integrated density: 9.000001276202 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 3 -39.8095976539 -8.44D-04 3.80D-04 3.07D-04 51.6 + 1.99D-04 9.25D-05 + Grid integrated density: 9.000001280546 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 4 -39.8097326695 -1.35D-04 1.06D-04 7.02D-06 52.1 + 1.97D-04 3.85D-05 + Grid integrated density: 9.000001281896 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 5 -39.8097565419 -2.39D-05 6.22D-05 1.03D-06 52.5 + 6.74D-05 1.38D-06 + Grid integrated density: 9.000001282465 + Requested integration accuracy: 0.10E-07 + Resetting Diis + d= 0,ls=0.0,diis 6 -39.8097588643 -2.32D-06 1.05D-05 2.03D-08 52.9 + 9.56D-06 3.29D-08 + Grid integrated density: 9.000001282516 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 7 -39.8097589114 -4.71D-08 6.56D-07 3.19D-10 53.4 + 5.08D-07 1.81D-10 + + + Total DFT energy = -39.809758911421 + One electron energy = -71.623312497403 + Coulomb energy = 28.568674322757 + Exchange-Corr. energy = -6.444333498058 + Nuclear repulsion energy = 9.689212761283 + + Numeric. integr. density = 9.000001282516 + + Total iterative time = 3.2s + + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 7 8 9 12 + overlap 1.000 0.999 1.000 1.000 0.866 1.000 1.000 1.000 0.866 0.997 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 11 13 14 15 16 18 17 19 20 + overlap 0.998 0.999 1.000 1.000 0.995 0.998 0.999 0.999 0.998 0.999 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 25 22 23 24 26 27 28 29 30 + overlap 0.999 0.998 1.000 1.000 1.000 1.000 0.999 0.999 1.000 1.000 + + + alpha 31 32 33 34 + beta 31 32 33 34 + overlap 0.999 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7528 (Exact = 0.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 6.273524227535 0.000000000000 0.000000000000 + 0.000000000000 6.265793558587 0.000000000000 + 0.000000000000 0.000000000000 12.539317786122 + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 4 + No. of electrons : 9 + Alpha electrons : 5 + Beta electrons : 4 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 34 + number of shells: 17 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + revM11 Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + revM11 Exchange Functional 1.000 + revM11 Correlation Potential 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.22 + Beta : 0.77 + Gamma : 0.40 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: lebedev + Radial quadrature: Euler-MacLaurin + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 75 9.0 590 + H 0.35 78 7.0 590 + Grid pruning is: on + Number of quadrature shells: 309 + Spatial weights used: Stratmann-Scuseria-Frisch + + 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 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = open shell + + 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 C 0.000000 0.000000 0.000000 -0.000000 -0.000306 -0.000000 + 2 H 0.000000 2.037125 0.000000 0.000000 -0.003952 0.000000 + 3 H 1.763114 -1.018562 0.000000 -0.003773 0.002129 0.000000 + 4 H -1.763114 -1.018562 0.000000 0.003773 0.002129 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.39 | + ---------------------------------------- + | WALL | 0.00 | 0.39 | + ---------------------------------------- + + Task times cpu: 4.5s wall: 4.5s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31+G** 8 19 4s3p1d + H 6-31+G** 3 5 2s1p + + + 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 : 4 + No. of electrons : 9 + Alpha electrons : 5 + Beta electrons : 4 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 34 + number of shells: 17 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + MN12-SX Method XC Functional + Hartree-Fock (Exact) Exchange 0.335 + M06-SX Exchange Functional 1.000 + M06-SX Correlation Potential 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.10 + Short-Range HF : T + + Grid Information + ---------------- + Grid used for XC integration: lebedev + Radial quadrature: Euler-MacLaurin + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 75 9.0 590 + H 0.35 78 7.0 590 + Grid pruning is: on + Number of quadrature shells: 309 + Spatial weights used: Stratmann-Scuseria-Frisch + + 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 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -39.15818925 + + Non-variational initial energy + ------------------------------ + + Total energy = -39.482930 + 1-e energy = -70.490914 + 2-e energy = 21.318771 + HOMO = -0.171587 + LUMO = 0.072392 + + Time after variat. SCF: 54.6 + Time prior to 1st pass: 54.6 + + Grid_pts file = ./ch3.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 34 Max. recs in file = 506625431 + + Grid integrated density: 9.000001151715 + Requested integration accuracy: 0.10E-07 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 6.40 6397284 + Stack Space remaining (MW): 13.11 13106756 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -39.7322493764 -4.94D+01 3.53D-03 2.98D-02 55.1 + 3.01D-03 2.77D-02 + Grid integrated density: 9.000001207021 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 2 -39.7434996449 -1.13D-02 8.39D-04 8.52D-04 55.6 + 1.20D-03 1.88D-03 + Grid integrated density: 9.000001277694 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 3 -39.7440314791 -5.32D-04 6.26D-04 1.11D-03 56.1 + 3.44D-04 5.10D-04 + Grid integrated density: 9.000001283532 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 4 -39.7444874738 -4.56D-04 7.30D-05 2.21D-06 56.6 + 1.43D-04 2.37D-05 + Grid integrated density: 9.000001283889 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 5 -39.7445025949 -1.51D-05 2.73D-05 4.21D-07 57.1 + 3.07D-05 4.48D-07 + Grid integrated density: 9.000001284008 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 6 -39.7445032523 -6.57D-07 2.26D-06 1.97D-09 57.5 + 2.74D-06 6.56D-09 + + + Total DFT energy = -39.744503252274 + One electron energy = -71.634008873943 + Coulomb energy = 28.585775427495 + Exchange-Corr. energy = -6.385482567110 + Nuclear repulsion energy = 9.689212761283 + + Numeric. integr. density = 9.000001284008 + + Total iterative time = 2.9s + + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 12 + overlap 1.000 0.999 1.000 1.000 0.976 1.000 1.000 1.000 0.979 0.997 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 11 13 14 15 16 17 18 19 20 + overlap 0.998 0.999 1.000 1.000 0.996 1.000 0.999 0.999 0.999 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 25 24 26 27 28 29 30 + overlap 1.000 1.000 1.000 0.999 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 31 32 33 34 + beta 31 32 33 34 + overlap 0.999 0.999 0.999 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7547 (Exact = 0.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 6.273524227535 0.000000000000 0.000000000000 + 0.000000000000 6.265793558587 0.000000000000 + 0.000000000000 0.000000000000 12.539317786122 + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 4 + No. of electrons : 9 + Alpha electrons : 5 + Beta electrons : 4 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 34 + number of shells: 17 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + MN12-SX Method XC Functional + Hartree-Fock (Exact) Exchange 0.335 + M06-SX Exchange Functional 1.000 + M06-SX Correlation Potential 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.10 + Short-Range HF : T + + Grid Information + ---------------- + Grid used for XC integration: lebedev + Radial quadrature: Euler-MacLaurin + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 75 9.0 590 + H 0.35 78 7.0 590 + Grid pruning is: on + Number of quadrature shells: 309 + Spatial weights used: Stratmann-Scuseria-Frisch + + 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 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = open shell + + 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 C 0.000000 0.000000 0.000000 -0.000000 -0.000304 -0.000000 + 2 H 0.000000 2.037125 0.000000 0.000000 -0.001147 0.000000 + 3 H 1.763114 -1.018562 0.000000 -0.001345 0.000726 0.000000 + 4 H -1.763114 -1.018562 0.000000 0.001345 0.000726 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.34 | + ---------------------------------------- + | WALL | 0.00 | 0.34 | + ---------------------------------------- + + Task times cpu: 4.2s wall: 4.2s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31+G** 8 19 4s3p1d + H 6-31+G** 3 5 2s1p + + + 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 : 4 + No. of electrons : 9 + Alpha electrons : 5 + Beta electrons : 4 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 34 + number of shells: 17 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 97-3 Method XC Functional + Hartree-Fock (Exact) Exchange 0.269 + Becke 1997-3 Exchange Functional 1.000 + Becke 1997-3 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: lebedev + Radial quadrature: Euler-MacLaurin + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 75 9.0 590 + H 0.35 78 7.0 590 + Grid pruning is: on + Number of quadrature shells: 309 + Spatial weights used: Stratmann-Scuseria-Frisch + + 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 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -39.15818925 + + Non-variational initial energy + ------------------------------ + + Total energy = -39.482930 + 1-e energy = -70.490914 + 2-e energy = 21.318771 + HOMO = -0.171587 + LUMO = 0.072392 + + Time after variat. SCF: 58.8 + Time prior to 1st pass: 58.8 + + Grid_pts file = ./ch3.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 34 Max. recs in file = 506625431 + + Grid integrated density: 9.000001162372 + Requested integration accuracy: 0.10E-07 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 6.40 6397284 + Stack Space remaining (MW): 13.11 13106756 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -39.8225171476 -4.95D+01 3.43D-03 2.41D-02 59.2 + 2.77D-03 2.30D-02 + Grid integrated density: 9.000001213313 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 2 -39.8328615879 -1.03D-02 9.07D-04 1.01D-03 59.5 + 1.14D-03 1.72D-03 + Grid integrated density: 9.000001274741 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 3 -39.8332564740 -3.95D-04 6.00D-04 1.07D-03 59.8 + 3.40D-04 5.41D-04 + Grid integrated density: 9.000001280482 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 4 -39.8337065181 -4.50D-04 6.84D-05 1.53D-06 60.2 + 1.19D-04 1.44D-05 + Grid integrated density: 9.000001280962 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 5 -39.8337161007 -9.58D-06 2.56D-05 2.75D-07 60.5 + 3.13D-05 4.42D-07 + Grid integrated density: 9.000001281030 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 6 -39.8337166661 -5.65D-07 2.37D-06 4.59D-09 60.9 + 1.67D-06 1.68D-09 + + + Total DFT energy = -39.833716666136 + One electron energy = -71.650701773837 + Coulomb energy = 28.608066098389 + Exchange-Corr. energy = -6.480293751971 + Nuclear repulsion energy = 9.689212761283 + + Numeric. integr. density = 9.000001281030 + + Total iterative time = 2.1s + + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 12 + overlap 1.000 0.999 1.000 1.000 0.979 0.999 1.000 1.000 0.982 0.998 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 11 13 14 15 16 17 18 19 20 + overlap 0.999 1.000 1.000 1.000 0.997 1.000 1.000 1.000 0.999 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 25 24 26 27 28 29 30 + overlap 1.000 1.000 1.000 0.999 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 31 32 33 34 + beta 31 32 33 34 + overlap 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7533 (Exact = 0.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 6.273524227535 0.000000000000 0.000000000000 + 0.000000000000 6.265793558587 0.000000000000 + 0.000000000000 0.000000000000 12.539317786122 + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 4 + No. of electrons : 9 + Alpha electrons : 5 + Beta electrons : 4 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 34 + number of shells: 17 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 97-3 Method XC Functional + Hartree-Fock (Exact) Exchange 0.269 + Becke 1997-3 Exchange Functional 1.000 + Becke 1997-3 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: lebedev + Radial quadrature: Euler-MacLaurin + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 75 9.0 590 + H 0.35 78 7.0 590 + Grid pruning is: on + Number of quadrature shells: 309 + Spatial weights used: Stratmann-Scuseria-Frisch + + 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 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = open shell + + 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 C 0.000000 0.000000 0.000000 -0.000000 -0.000309 0.000000 + 2 H 0.000000 2.037125 0.000000 -0.000000 -0.002449 -0.000000 + 3 H 1.763114 -1.018562 0.000000 -0.002477 0.001379 -0.000000 + 4 H -1.763114 -1.018562 0.000000 0.002477 0.001379 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.19 | + ---------------------------------------- + | WALL | 0.00 | 0.19 | + ---------------------------------------- + + Task times cpu: 2.7s wall: 2.7s + + + 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: 4589 4311 4.55e+05 1.17e+04 1.57e+05 0 0 1.64e+04 +number of processes/call 1.44e+13 3.80e+14 3.19e+03 0.00e+00 0.00e+00 +bytes total: 2.87e+08 3.34e+07 1.45e+08 0.00e+00 0.00e+00 1.31e+05 +bytes remote: 1.45e+06 2.34e+05 2.15e+06 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 582624 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 25 62 + current total bytes 0 0 + maximum total bytes 53691576 25183592 + maximum total K-bytes 53692 25184 + maximum total M-bytes 54 26 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, 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. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, 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, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + 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: 61.5s wall: 61.5s