From 5d9bb026de845fb78e96d98b9d3ce2d9d2e44ad4 Mon Sep 17 00:00:00 2001 From: Niri Govind Date: Wed, 15 Aug 2012 05:24:52 +0000 Subject: [PATCH] first checkin of sr-hfexch HSE test --- QA/tests/h2o-hse-srhf/h2o-hse-srhf.nw | 30 + QA/tests/h2o-hse-srhf/h2o-hse-srhf.out | 1273 ++++++++++++++++++++++++ 2 files changed, 1303 insertions(+) create mode 100644 QA/tests/h2o-hse-srhf/h2o-hse-srhf.nw create mode 100644 QA/tests/h2o-hse-srhf/h2o-hse-srhf.out diff --git a/QA/tests/h2o-hse-srhf/h2o-hse-srhf.nw b/QA/tests/h2o-hse-srhf/h2o-hse-srhf.nw new file mode 100644 index 0000000000..16a9a07de2 --- /dev/null +++ b/QA/tests/h2o-hse-srhf/h2o-hse-srhf.nw @@ -0,0 +1,30 @@ +echo +start h2o-hse-srhf + +geometry units angstrom +O 0.00000000 0.00000000 0.11726921 +H 0.75698224 0.00000000 -0.46907685 +H -0.75698224 0.00000000 -0.46907685 +end + +basis spherical + * library aug-cc-pvdz +end + +set int:cando_txs f + +# HSE03 functional: 0.25*Ex(HF-SR) - 0.25*Ex(PBE-SR) + Ex(PBE) + Ec(PBE) +# srhfexch: Short-range HF +dft + xc xpbe96 1.0 xcampbe96 -0.25 cpbe96 1.0 srhfexch 0.25 + cam 0.33 cam_alpha 0.0 cam_beta 1.0 + iterations 100 + direct +end +task dft energy + +tddft + notriplet + nroots 10 +end +task tddft diff --git a/QA/tests/h2o-hse-srhf/h2o-hse-srhf.out b/QA/tests/h2o-hse-srhf/h2o-hse-srhf.out new file mode 100644 index 0000000000..26e7b0b1b6 --- /dev/null +++ b/QA/tests/h2o-hse-srhf/h2o-hse-srhf.out @@ -0,0 +1,1273 @@ + argument 1 = h2o-hse-srhf.nw + + + +============================== echo of input deck ============================== +echo +start h2o-hse-srhf + +geometry units angstrom +O 0.00000000 0.00000000 0.11726921 +H 0.75698224 0.00000000 -0.46907685 +H -0.75698224 0.00000000 -0.46907685 +end + +basis spherical + * library aug-cc-pvdz +end + +set int:cando_txs f + +# HSE03 functional: 0.25*Ex(HF-SR) - 0.25*Ex(PBE-SR) + Ex(PBE) + Ec(PBE) +# srhfexch: Short-range HF +dft + xc xpbe96 1.0 xcampbe96 -0.25 cpbe96 1.0 srhfexch 0.25 + cam 0.33 cam_alpha 0.0 cam_beta 1.0 + iterations 100 + direct +end +task dft energy + +tddft + notriplet + nroots 10 +end +task tddft +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.1.1 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2010 + 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 = orion + program = ../../../bin/LINUX64/nwchem + date = Tue Aug 14 22:21:34 2012 + + compiled = Tue_Aug_14_22:09:42_2012 + source = /home/niri/nwchem/nwchem-trunk + nwchem branch = Development + nwchem revision = 22602:22715M + ga revision = 10024 + input = h2o-hse-srhf.nw + prefix = h2o-hse-srhf. + data base = ./h2o-hse-srhf.db + status = startup + nproc = 4 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107201 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428802 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) + + C2V symmetry detected + + ------ + auto-z + ------ + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.11726921 + 2 H 1.0000 0.75698224 0.00000000 -0.46907685 + 3 H 1.0000 -0.75698224 0.00000000 -0.46907685 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.1920946687 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 2 + + Symmetry unique atoms + + 1 2 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 0.95751 + 2 Stretch 1 3 0.95751 + 3 Bend 2 1 3 104.47845 + + + XYZ format geometry + ------------------- + 3 + geometry + O 0.00000000 0.00000000 0.11726921 + H 0.75698224 0.00000000 -0.46907685 + H -0.75698224 0.00000000 -0.46907685 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 O | 1.80943 | 0.95751 + 3 H | 1 O | 1.80943 | 0.95751 + ------------------------------------------------------------------------------ + number of included internuclear distances: 2 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 O | 3 H | 104.48 + ------------------------------------------------------------------------------ + number of included internuclear angles: 1 + ============================================================================== + + + + library name resolved from: environment + library file name is: + + + + Summary of "ao basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * aug-cc-pvdz on all atoms + + + pbe96 is a nonlocal functional; adding pw91lda local functional. + + NWChem DFT Module + ----------------- + + + Basis "ao basis" -> "ao basis" (spherical) + ----- + O (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.17200000E+04 0.000710 + 1 S 1.75900000E+03 0.005470 + 1 S 4.00800000E+02 0.027837 + 1 S 1.13700000E+02 0.104800 + 1 S 3.70300000E+01 0.283062 + 1 S 1.32700000E+01 0.448719 + 1 S 5.02500000E+00 0.270952 + 1 S 1.01300000E+00 0.015458 + + 2 S 1.17200000E+04 -0.000160 + 2 S 1.75900000E+03 -0.001263 + 2 S 4.00800000E+02 -0.006267 + 2 S 1.13700000E+02 -0.025716 + 2 S 3.70300000E+01 -0.070924 + 2 S 1.32700000E+01 -0.165411 + 2 S 5.02500000E+00 -0.116955 + 2 S 1.01300000E+00 0.557368 + + 3 S 3.02300000E-01 1.000000 + + 4 S 7.89600000E-02 1.000000 + + 5 P 1.77000000E+01 0.043018 + 5 P 3.85400000E+00 0.228913 + 5 P 1.04600000E+00 0.508728 + + 6 P 2.75300000E-01 1.000000 + + 7 P 6.85600000E-02 1.000000 + + 8 D 1.18500000E+00 1.000000 + + 9 D 3.32000000E-01 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.30100000E+01 0.019685 + 1 S 1.96200000E+00 0.137977 + 1 S 4.44600000E-01 0.478148 + + 2 S 1.22000000E-01 1.000000 + + 3 S 2.97400000E-02 1.000000 + + 4 P 7.27000000E-01 1.000000 + + 5 P 1.41000000E-01 1.000000 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O aug-cc-pvdz 9 23 4s3p2d + H aug-cc-pvdz 5 9 3s2p + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 41 + number of shells: 19 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.250 + PerdewBurkeErnzerhof Exchange Functional 1.000 + CAM-PBE96 Exchange Functional -0.250 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.33 + Short-Range HF : T + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 9.0 434 + H 0.35 45 11.0 434 + Grid pruning is: on + Number of quadrature shells: 94 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 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: -75.76548395 + + Non-variational initial energy + ------------------------------ + + Total energy = -75.929554 + 1-e energy = -121.647436 + 2-e energy = 36.525787 + HOMO = -0.482989 + LUMO = 0.012026 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a1 + 11 b1 12 b1 13 a1 14 a2 15 a1 + + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 + + Grid_pts file = ./h2o-hse-srhf.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 5 Max. recs in file = 53246 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.05 13045132 + Stack Space remaining (MW): 13.11 13106869 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -74.0848743559 -8.33D+01 4.05D-02 1.09D+00 0.2 + d= 0,ls=0.5,diis 2 -73.1507930662 9.34D-01 1.39D-02 8.94D+00 0.3 + d= 0,ls=0.5,diis 3 -73.9282686638 -7.77D-01 7.41D-03 2.04D+00 0.5 + d= 0,ls=0.5,diis 4 -74.1053468353 -1.77D-01 4.17D-03 5.42D-01 0.6 + d= 0,ls=0.5,diis 5 -74.1565139624 -5.12D-02 2.59D-03 1.39D-01 0.7 + d= 0,ls=0.5,diis 6 -74.1720764748 -1.56D-02 1.56D-03 3.43D-02 0.8 + d= 0,ls=0.5,diis 7 -74.1765962952 -4.52D-03 8.63D-04 9.87D-03 0.9 + d= 0,ls=0.5,diis 8 -74.1777742667 -1.18D-03 5.64D-04 5.31D-03 1.0 + d= 0,ls=0.5,diis 9 -74.1783601235 -5.86D-04 3.86D-04 2.62D-03 1.1 + d= 0,ls=0.5,diis 10 -74.1786572038 -2.97D-04 2.66D-04 1.13D-03 1.3 + d= 0,ls=0.5,diis 11 -74.1787939884 -1.37D-04 1.80D-04 4.71D-04 1.4 + d= 0,ls=0.5,diis 12 -74.1788542146 -6.02D-05 1.24D-04 2.08D-04 1.5 + d= 0,ls=0.5,diis 13 -74.1788818771 -2.77D-05 8.61D-05 9.46D-05 1.6 + d= 0,ls=0.5,diis 14 -74.1788951177 -1.32D-05 5.96D-05 4.15D-05 1.7 + d= 0,ls=0.5,diis 15 -74.1789012879 -6.17D-06 4.12D-05 1.85D-05 1.8 + d= 0,ls=0.5,diis 16 -74.1789041673 -2.88D-06 2.88D-05 8.56D-06 1.9 + d= 0,ls=0.5,diis 17 -74.1789055568 -1.39D-06 2.02D-05 3.96D-06 2.1 + d= 0,ls=0.5,diis 18 -74.1789062272 -6.70D-07 1.43D-05 1.86D-06 2.2 + d= 0,ls=0.5,diis 19 -74.1789065540 -3.27D-07 1.01D-05 8.83D-07 2.3 + d= 0,ls=0.5,diis 20 -74.1789067150 -1.61D-07 7.16D-06 4.19D-07 2.4 + + + Total DFT energy = -74.178906794339 + One electron energy = -121.871342053109 + Coulomb energy = 45.418336548329 + Exchange-Corr. energy = -6.917995958216 + Nuclear repulsion energy = 9.192094668657 + + Numeric. integr. density = 9.999999273471 + + Total iterative time = 2.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 3.0 3.0 + a2 0.0 0.0 + b1 1.0 1.0 + b2 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.819529D+01 Symmetry=a1 + MO Center= 9.7D-18, -6.5D-20, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.008128 1 O s + + Vector 2 Occ=2.000000D+00 E=-7.981364D-01 Symmetry=a1 + MO Center= 7.0D-16, -4.7D-17, -9.3D-02, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.428223 1 O s 3 0.355505 1 O s + 24 0.216575 2 H s 33 0.216575 3 H s + + Vector 3 Occ=2.000000D+00 E=-3.686803D-01 Symmetry=b1 + MO Center= -8.0D-16, 2.2D-31, -9.7D-02, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.503103 1 O px 24 0.353241 2 H s + 33 -0.353241 3 H s 8 0.153167 1 O px + 25 0.151494 2 H s 34 -0.151494 3 H s + + Vector 4 Occ=2.000000D+00 E=-2.302424D-01 Symmetry=a1 + MO Center= -3.8D-17, 6.2D-17, 1.8D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.529120 1 O pz 3 0.331809 1 O s + 10 0.294988 1 O pz 24 -0.198599 2 H s + 33 -0.198599 3 H s 2 0.163090 1 O s + + Vector 5 Occ=2.000000D+00 E=-1.551769D-01 Symmetry=b2 + MO Center= -3.0D-16, -1.8D-16, 6.6D-02, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.602589 1 O py 9 0.411523 1 O py + + Vector 6 Occ=0.000000D+00 E=-3.190358D-02 Symmetry=a1 + MO Center= -2.1D-17, 1.9D-19, -7.4D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.534653 2 H s 35 0.534653 3 H s + 4 -0.361526 1 O s 3 -0.243442 1 O s + 25 0.206623 2 H s 34 0.206623 3 H s + + Vector 7 Occ=0.000000D+00 E= 1.805224D-02 Symmetry=b1 + MO Center= 8.1D-16, -3.0D-32, -6.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 2.315528 2 H s 35 -2.315528 3 H s + 11 -0.392197 1 O px 25 0.325529 2 H s + 34 -0.325529 3 H s 5 -0.175960 1 O px + 8 -0.162737 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.224207D-02 Symmetry=a1 + MO Center= -6.2D-16, -7.5D-19, 5.3D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.101027 1 O s 13 -1.545827 1 O pz + 25 -1.148997 2 H s 34 -1.148997 3 H s + 26 -0.706998 2 H s 35 -0.706998 3 H s + 7 0.262561 1 O pz 3 0.247765 1 O s + 30 0.248842 2 H px 39 -0.248842 3 H px + + Vector 9 Occ=0.000000D+00 E= 1.071818D-01 Symmetry=b2 + MO Center= 1.4D-15, -1.1D-15, 2.9D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.308419 1 O py 9 -0.292242 1 O py + 6 -0.271414 1 O py 31 -0.178898 2 H py + 40 -0.178898 3 H py + + Vector 10 Occ=0.000000D+00 E= 1.226110D-01 Symmetry=a1 + MO Center= -2.5D-14, 1.8D-15, -4.5D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.843648 1 O s 26 -0.710617 2 H s + 35 -0.710617 3 H s 13 0.679256 1 O pz + 30 0.338494 2 H px 39 -0.338494 3 H px + 32 -0.311851 2 H pz 41 -0.311851 3 H pz + 3 -0.210111 1 O s 2 -0.194571 1 O s + + Vector 11 Occ=0.000000D+00 E= 1.454145D-01 Symmetry=b1 + MO Center= 1.7D-14, -5.3D-18, -7.6D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 2.681938 2 H s 35 -2.681938 3 H s + 11 -1.561405 1 O px 25 0.844473 2 H s + 34 -0.844473 3 H s 32 0.538720 2 H pz + 41 -0.538720 3 H pz 30 -0.520932 2 H px + 39 -0.520932 3 H px 5 0.345497 1 O px + + Vector 12 Occ=0.000000D+00 E= 1.656753D-01 Symmetry=b1 + MO Center= 1.0D-14, -6.4D-30, 4.8D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 2.531551 1 O px 25 -2.136677 2 H s + 34 2.136677 3 H s 26 -1.616647 2 H s + 35 1.616647 3 H s 8 0.298657 1 O px + 24 -0.188896 2 H s 33 0.188896 3 H s + + Vector 13 Occ=0.000000D+00 E= 2.094614D-01 Symmetry=a1 + MO Center= 3.2D-16, -6.3D-16, -1.8D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.612433 1 O s 25 -2.258235 2 H s + 34 -2.258235 3 H s 13 -0.592061 1 O pz + 32 -0.496828 2 H pz 41 -0.496828 3 H pz + 26 -0.388604 2 H s 35 -0.388604 3 H s + 30 -0.300553 2 H px 39 0.300553 3 H px + + Vector 14 Occ=0.000000D+00 E= 2.609886D-01 Symmetry=a2 + MO Center= -1.6D-15, -1.7D-17, -5.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.101344 2 H py 40 -1.101344 3 H py + + Vector 15 Occ=0.000000D+00 E= 2.765645D-01 Symmetry=a1 + MO Center= -8.4D-15, -8.4D-16, -5.6D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.634642 1 O s 25 -2.352073 2 H s + 34 -2.352073 3 H s 13 -1.961897 1 O pz + 10 -0.692875 1 O pz 32 0.642776 2 H pz + 41 0.642776 3 H pz 30 0.381663 2 H px + 39 -0.381663 3 H px 26 -0.370785 2 H s + + Vector 16 Occ=0.000000D+00 E= 3.043917D-01 Symmetry=b2 + MO Center= 2.1D-15, 8.7D-16, -3.3D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.258170 1 O py 31 -1.171817 2 H py + 40 -1.171817 3 H py 9 0.590538 1 O py + 6 0.180730 1 O py + + Vector 17 Occ=0.000000D+00 E= 4.226804D-01 Symmetry=b1 + MO Center= -6.7D-15, 8.6D-31, -3.9D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 2.275688 1 O px 30 -2.007270 2 H px + 39 -2.007270 3 H px 32 -1.188871 2 H pz + 41 1.188871 3 H pz 26 -1.038951 2 H s + 35 1.038951 3 H s 25 0.721739 2 H s + 34 -0.721739 3 H s 8 0.235615 1 O px + + Vector 18 Occ=0.000000D+00 E= 4.879022D-01 Symmetry=a1 + MO Center= -5.2D-13, 3.7D-17, -6.3D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.443360 1 O s 25 -2.984415 2 H s + 34 -2.984415 3 H s 3 2.507238 1 O s + 30 1.306111 2 H px 39 -1.306111 3 H px + 32 -1.150608 2 H pz 41 -1.150608 3 H pz + 26 -0.607565 2 H s 35 -0.607565 3 H s + + Vector 19 Occ=0.000000D+00 E= 5.067893D-01 Symmetry=b1 + MO Center= 5.3D-13, 4.9D-29, -4.5D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 7.174350 2 H s 34 -7.174350 3 H s + 30 -3.131249 2 H px 39 -3.131249 3 H px + 11 -1.974432 1 O px 32 1.502062 2 H pz + 41 -1.502062 3 H pz 26 1.464444 2 H s + 35 -1.464444 3 H s 8 -1.390420 1 O px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.09760123 + + moments of inertia (a.u.) + ------------------ + 2.197735387303 0.000000000000 0.000000000000 + 0.000000000000 6.322357589609 0.000000000000 + 0.000000000000 0.000000000000 4.124622202307 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.662430 -0.331215 -0.331215 0.000000 + + 2 2 0 0 -4.000761 -4.046679 -4.046679 4.092598 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -6.560649 -3.280324 -3.280324 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -5.508574 -3.736477 -3.736477 1.964381 + + + Task times cpu: 2.5s wall: 3.1s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 41 + number of shells: 19 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.250 + PerdewBurkeErnzerhof Exchange Functional 1.000 + CAM-PBE96 Exchange Functional -0.250 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.33 + Short-Range HF : T + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 9.0 434 + H 0.35 45 11.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 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 + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a1 + 11 b1 12 b1 13 a1 14 a2 15 a1 + + Time after variat. SCF: 2.5 + Time prior to 1st pass: 2.5 + + Grid_pts file = ./h2o-hse-srhf.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 53246 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.02 13020554 + Stack Space remaining (MW): 13.11 13106869 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -74.1789067943 -8.34D+01 2.83D-05 2.01D-07 2.8 + d= 0,ls=0.0,diis 2 -74.1789066888 1.06D-07 1.18D-05 1.75D-06 3.0 + d= 0,ls=0.0,diis 3 -74.1789068691 -1.80D-07 2.91D-06 1.33D-08 3.2 + + + Total DFT energy = -74.178906869089 + One electron energy = -121.872749198746 + Coulomb energy = 45.419870418913 + Exchange-Corr. energy = -6.918122757913 + Nuclear repulsion energy = 9.192094668657 + + Numeric. integr. density = 9.999999272848 + + Total iterative time = 0.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 3.0 3.0 + a2 0.0 0.0 + b1 1.0 1.0 + b2 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.819530D+01 Symmetry=a1 + MO Center= -6.0D-17, 3.8D-19, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.008128 1 O s + + Vector 2 Occ=2.000000D+00 E=-7.981372D-01 Symmetry=a1 + MO Center= -1.3D-12, -8.2D-17, -9.3D-02, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.428223 1 O s 3 0.355505 1 O s + 24 0.216576 2 H s 33 0.216576 3 H s + + Vector 3 Occ=2.000000D+00 E=-3.686815D-01 Symmetry=b1 + MO Center= 5.1D-12, -3.3D-17, -9.7D-02, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.503103 1 O px 24 0.353242 2 H s + 33 -0.353242 3 H s 8 0.153167 1 O px + 25 0.151495 2 H s 34 -0.151495 3 H s + + Vector 4 Occ=2.000000D+00 E=-2.302432D-01 Symmetry=a1 + MO Center= 7.1D-12, -6.1D-17, 1.8D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.529173 1 O pz 3 0.331730 1 O s + 10 0.295032 1 O pz 24 -0.198586 2 H s + 33 -0.198586 3 H s 2 0.163049 1 O s + + Vector 5 Occ=2.000000D+00 E=-1.551782D-01 Symmetry=b2 + MO Center= -1.5D-34, 7.8D-17, 6.6D-02, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.602613 1 O py 9 0.411548 1 O py + + Vector 6 Occ=0.000000D+00 E=-3.190494D-02 Symmetry=a1 + MO Center= 1.5D-08, -4.4D-16, -7.4D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.534660 2 H s 35 0.534660 3 H s + 4 -0.361577 1 O s 3 -0.243553 1 O s + 25 0.206648 2 H s 34 0.206648 3 H s + + Vector 7 Occ=0.000000D+00 E= 1.805045D-02 Symmetry=b1 + MO Center= -1.5D-09, -3.0D-16, -6.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 2.315558 2 H s 35 -2.315558 3 H s + 11 -0.392227 1 O px 25 0.325555 2 H s + 34 -0.325555 3 H s 5 -0.175958 1 O px + 8 -0.162740 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.224196D-02 Symmetry=a1 + MO Center= -7.2D-09, -2.1D-24, 5.3D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.101084 1 O s 13 -1.545807 1 O pz + 25 -1.149000 2 H s 34 -1.149000 3 H s + 26 -0.707018 2 H s 35 -0.707018 3 H s + 7 0.262556 1 O pz 3 0.247759 1 O s + 30 0.248849 2 H px 39 -0.248849 3 H px + + Vector 9 Occ=0.000000D+00 E= 1.071810D-01 Symmetry=b2 + MO Center= 1.5D-12, -3.1D-15, 2.9D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.308430 1 O py 9 -0.292207 1 O py + 6 -0.271361 1 O py 31 -0.178894 2 H py + 40 -0.178894 3 H py + + Vector 10 Occ=0.000000D+00 E= 1.226094D-01 Symmetry=a1 + MO Center= 3.8D-08, 2.3D-15, -4.5D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.843551 1 O s 26 -0.710594 2 H s + 35 -0.710594 3 H s 13 0.679301 1 O pz + 30 0.338488 2 H px 39 -0.338488 3 H px + 32 -0.311847 2 H pz 41 -0.311847 3 H pz + 3 -0.210117 1 O s 2 -0.194569 1 O s + + Vector 11 Occ=0.000000D+00 E= 1.454126D-01 Symmetry=b1 + MO Center= -3.3D-08, 4.0D-24, -7.6D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 -2.681928 2 H s 35 2.681928 3 H s + 11 1.561413 1 O px 25 -0.844484 2 H s + 34 0.844484 3 H s 32 -0.538723 2 H pz + 41 0.538723 3 H pz 30 0.520934 2 H px + 39 0.520934 3 H px 5 -0.345498 1 O px + + Vector 12 Occ=0.000000D+00 E= 1.656751D-01 Symmetry=b1 + MO Center= -3.6D-09, 1.9D-16, 4.8D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 2.531541 1 O px 25 -2.136674 2 H s + 34 2.136674 3 H s 26 -1.616625 2 H s + 35 1.616625 3 H s 8 0.298656 1 O px + 24 -0.188896 2 H s 33 0.188896 3 H s + + Vector 13 Occ=0.000000D+00 E= 2.094606D-01 Symmetry=a1 + MO Center= -4.2D-09, 1.8D-17, -1.8D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.612422 1 O s 25 -2.258229 2 H s + 34 -2.258229 3 H s 13 -0.592053 1 O pz + 32 -0.496827 2 H pz 41 -0.496827 3 H pz + 26 -0.388602 2 H s 35 -0.388602 3 H s + 30 -0.300553 2 H px 39 0.300553 3 H px + + Vector 14 Occ=0.000000D+00 E= 2.609877D-01 Symmetry=a2 + MO Center= -9.6D-12, -4.7D-16, -5.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -1.101344 2 H py 40 1.101344 3 H py + + Vector 15 Occ=0.000000D+00 E= 2.765638D-01 Symmetry=a1 + MO Center= -4.0D-09, 6.9D-16, -5.6D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.634657 1 O s 25 -2.352079 2 H s + 34 -2.352079 3 H s 13 -1.961901 1 O pz + 10 -0.692876 1 O pz 32 0.642774 2 H pz + 41 0.642774 3 H pz 30 0.381665 2 H px + 39 -0.381665 3 H px 26 -0.370789 2 H s + + Vector 16 Occ=0.000000D+00 E= 3.043907D-01 Symmetry=b2 + MO Center= 8.1D-12, 3.8D-16, -3.3D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.258171 1 O py 31 -1.171817 2 H py + 40 -1.171817 3 H py 9 0.590538 1 O py + 6 0.180730 1 O py + + Vector 17 Occ=0.000000D+00 E= 4.226797D-01 Symmetry=b1 + MO Center= 3.9D-10, 6.7D-17, -3.9D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 2.275684 1 O px 30 -2.007274 2 H px + 39 -2.007274 3 H px 32 -1.188868 2 H pz + 41 1.188868 3 H pz 26 -1.038948 2 H s + 35 1.038948 3 H s 25 0.721752 2 H s + 34 -0.721752 3 H s 8 0.235613 1 O px + + Vector 18 Occ=0.000000D+00 E= 4.879011D-01 Symmetry=a1 + MO Center= -4.9D-10, 2.0D-18, -6.3D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.443352 1 O s 25 -2.984410 2 H s + 34 -2.984410 3 H s 3 2.507238 1 O s + 30 1.306110 2 H px 39 -1.306110 3 H px + 32 -1.150608 2 H pz 41 -1.150608 3 H pz + 26 -0.607564 2 H s 35 -0.607564 3 H s + + Vector 19 Occ=0.000000D+00 E= 5.067882D-01 Symmetry=b1 + MO Center= 8.4D-10, 2.2D-16, -4.5D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 7.174325 2 H s 34 -7.174325 3 H s + 30 -3.131242 2 H px 39 -3.131242 3 H px + 11 -1.974421 1 O px 32 1.502060 2 H pz + 41 -1.502060 3 H pz 26 1.464437 2 H s + 35 -1.464437 3 H s 8 -1.390416 1 O px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.09760123 + + moments of inertia (a.u.) + ------------------ + 2.197735387303 0.000000000000 0.000000000000 + 0.000000000000 6.322357589609 0.000000000000 + 0.000000000000 0.000000000000 4.124622202307 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.663221 -0.331610 -0.331610 0.000000 + + 2 2 0 0 -3.999727 -4.046162 -4.046162 4.092598 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -6.559532 -3.279766 -3.279766 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -5.507361 -3.735871 -3.735871 1.964381 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 82 + Alpha orbitals : 41 + Beta orbitals : 41 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 41 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.25 + PerdewBurkeErnzerhof Exchange Functional 1.00 + CAM-PBE96 Exchange Functional -0.25 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : TDDFT + Wavefunction type : Restricted singlets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 10 + Max subspacesize : 180 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 104855919 doubles + Available MA space size is 26213744 doubles + Length of a trial vector is 180 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 274404 doubles + Estimated peak MA usage is 71000 doubles + + 10 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b2 -0.032 -0.155 3.354 + 2 1 5 7 a2 0.018 -0.155 4.714 + 3 1 4 6 a1 -0.032 -0.230 5.397 + 4 1 5 8 b2 0.092 -0.155 6.733 + 5 1 4 7 b1 0.018 -0.230 6.756 + 6 1 5 9 a1 0.107 -0.155 7.139 + 7 1 5 10 b2 0.123 -0.155 7.559 + 8 1 5 11 a2 0.145 -0.155 8.179 + 9 1 5 12 a2 0.166 -0.155 8.731 + 10 1 4 8 a1 0.092 -0.230 8.775 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 10 0 0.52E+00 0.10+100 2.0 + 2 30 0 0.66E-01 0.67E-01 3.6 + 3 50 0 0.21E-01 0.26E-02 3.6 + 4 70 2 0.44E-02 0.12E-03 3.6 + 5 86 7 0.11E-02 0.53E-05 3.0 + 6 92 8 0.37E-03 0.36E-06 1.5 + 7 96 9 0.11E-03 0.48E-07 1.2 + 8 98 10 0.70E-04 0.30E-08 0.9 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a1 -74.178906869 a.u. + + ------------------------------------------------------------- + Root 1 singlet b2 0.175603382 a.u. 4.7784 eV + ------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.65767 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.25552 ZZ 0.00000 + Dipole Oscillator Strength 0.05064 + + Occ. 5 b2 --- Virt. 6 a1 0.98996 X + Occ. 5 b2 --- Virt. 8 a1 -0.09369 X + Occ. 5 b2 --- Virt. 10 a1 -0.10465 X + ------------------------------------------------------------- + Root 2 singlet a2 0.212765034 a.u. 5.7896 eV + ------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.99196 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 5 b2 --- Virt. 7 b1 -0.99399 X + Occ. 5 b2 --- Virt. 11 b1 0.10912 X + ------------------------------------------------------------- + Root 3 singlet a1 0.251824185 a.u. 6.8525 eV + ------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.65022 + Transition Moments XX -0.40432 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.06028 YZ 0.00000 ZZ -0.56601 + Dipole Oscillator Strength 0.07098 + + Occ. 4 a1 --- Virt. 6 a1 -0.98556 X + Occ. 4 a1 --- Virt. 8 a1 0.12084 X + Occ. 4 a1 --- Virt. 10 a1 0.09916 X + Occ. 5 b2 --- Virt. 9 b2 -0.05223 X + ------------------------------------------------------------- + Root 4 singlet b1 0.288334637 a.u. 7.8460 eV + ------------------------------------------------------------- + Transition Moments X 0.20451 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.91736 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00804 + + Occ. 4 a1 --- Virt. 7 b1 0.99228 X + Occ. 4 a1 --- Virt. 11 b1 -0.12237 X + ------------------------------------------------------------- + Root 5 singlet b2 0.298631146 a.u. 8.1262 eV + ------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.13846 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.96467 ZZ 0.00000 + Dipole Oscillator Strength 0.00382 + + Occ. 5 b2 --- Virt. 6 a1 0.09363 X + Occ. 5 b2 --- Virt. 8 a1 0.99385 X + ------------------------------------------------------------- + Root 6 singlet b2 0.335208950 a.u. 9.1215 eV + ------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.15891 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.67261 ZZ 0.00000 + Dipole Oscillator Strength 0.00564 + + Occ. 5 b2 --- Virt. 6 a1 0.10393 X + Occ. 5 b2 --- Virt. 10 a1 0.99191 X + ------------------------------------------------------------- + Root 7 singlet a1 0.337209828 a.u. 9.1760 eV + ------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.13612 + Transition Moments XX 0.20956 XY 0.00000 XZ 0.00000 + Transition Moments YY 2.77169 YZ 0.00000 ZZ -0.10170 + Dipole Oscillator Strength 0.00417 + + Occ. 3 b1 --- Virt. 7 b1 0.09092 X + Occ. 4 a1 --- Virt. 8 a1 -0.32170 X + Occ. 4 a1 --- Virt. 10 a1 0.07332 X + Occ. 5 b2 --- Virt. 9 b2 -0.93266 X + Occ. 5 b2 --- Virt. 16 b2 -0.09584 X + ------------------------------------------------------------- + Root 8 singlet a2 0.353680855 a.u. 9.6241 eV + ------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY -0.59004 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 5 b2 --- Virt. 7 b1 0.10246 X + Occ. 5 b2 --- Virt. 11 b1 0.91869 X + Occ. 5 b2 --- Virt. 12 b1 0.37894 X + ------------------------------------------------------------- + Root 9 singlet a2 0.376259738 a.u. 10.2386 eV + ------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY -0.53492 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 5 b2 --- Virt. 11 b1 -0.37663 X + Occ. 5 b2 --- Virt. 12 b1 0.92496 X + ------------------------------------------------------------- + Root 10 singlet a1 0.389862265 a.u. 10.6087 eV + ------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.08937 + Transition Moments XX 0.09371 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.85763 YZ 0.00000 ZZ 1.35676 + Dipole Oscillator Strength 0.00208 + + Occ. 3 b1 --- Virt. 7 b1 0.23831 X + Occ. 3 b1 --- Virt. 11 b1 0.06927 X + Occ. 4 a1 --- Virt. 6 a1 0.13796 X + Occ. 4 a1 --- Virt. 8 a1 0.86223 X + Occ. 4 a1 --- Virt. 10 a1 0.29672 X + Occ. 4 a1 --- Virt. 13 a1 0.07653 X + Occ. 4 a1 --- Virt. 15 a1 0.12747 X + Occ. 5 b2 --- Virt. 9 b2 -0.22996 X + Occ. 5 b2 --- Virt. 16 b2 -0.10766 X + + Target root = 1 + Target symmetry = none + Ground state energy = -74.178906869089 + Excitation energy = 0.175603381754 + Excited state energy = -74.003303487335 + + + Task times cpu: 20.1s wall: 21.3s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 3.42e+04 3.42e+04 3.51e+05 6.28e+04 1.35e+05 490 0 0 +number of processes/call 1.24e+00 1.65e+00 1.39e+00 2.20e+00 0.00e+00 +bytes total: 3.22e+08 2.49e+07 1.50e+08 9.92e+05 0.00e+00 0.00e+00 +bytes remote: 2.54e+08 5.40e+06 1.21e+08 -8.37e+05 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 816752 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 20 51 + current total bytes 0 0 + maximum total bytes 693176 22511264 + maximum total K-bytes 694 22512 + maximum total M-bytes 1 23 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS & CONTRIBUTORS + ---------------------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, + J. Autschbach, F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols, + R. Peverati, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, + J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, + M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, + E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, + G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. Wong, Z. Zhang. + + Total times cpu: 22.7s wall: 25.6s