From 97941b4a14030aa893ea456fe6cc2c02fe5a2703 Mon Sep 17 00:00:00 2001 From: Karol Kowalski Date: Wed, 2 Nov 2011 18:00:45 +0000 Subject: [PATCH] task scheduling --- .../tce_uracil_creomact.nw | 49 + .../tce_uracil_creomact.out | 1459 +++++++++++++++++ 2 files changed, 1508 insertions(+) create mode 100644 QA/tests/tce_uracil_creomact/tce_uracil_creomact.nw create mode 100644 QA/tests/tce_uracil_creomact/tce_uracil_creomact.out diff --git a/QA/tests/tce_uracil_creomact/tce_uracil_creomact.nw b/QA/tests/tce_uracil_creomact/tce_uracil_creomact.nw new file mode 100644 index 0000000000..3be1a0236b --- /dev/null +++ b/QA/tests/tce_uracil_creomact/tce_uracil_creomact.nw @@ -0,0 +1,49 @@ +title "uracil-6-31-Gs-act" +echo +start uracil-6-31-Gs-act + +memory stack 1000 mb heap 100 mb global 1000 mb noverify + +geometry units angstrom +N .034130 -.986909 .000000 +N -1.173397 .981920 .000000 +C -1.218805 -.408164 .000000 +C -.007302 1.702153 .000000 +C 1.196200 1.107045 .000000 +C 1.289085 -.345905 .000000 +O 2.310232 -.996874 .000000 +O -2.257041 -1.026495 .000000 +H .049329 -1.997961 .000000 +H -2.070598 1.437050 .000000 +H -.125651 2.776484 .000000 +H 2.111671 1.674079 .000000 +end + +basis cartesian +* library 6-31G* +end + +scf +thresh 1.0e-10 +tol2e 1.0e-10 +singlet +rhf +end + +tce +freeze atomic +creom(t)ac +##emin_act xxx +##emax_act yyy +oact 21 +uact 99 +tilesize 15 +thresh 1.0d-5 +2eorb +2emet 13 +nroots 1 +symmetry +targetsym a' +end + +task tce energy diff --git a/QA/tests/tce_uracil_creomact/tce_uracil_creomact.out b/QA/tests/tce_uracil_creomact/tce_uracil_creomact.out new file mode 100644 index 0000000000..6405d41116 --- /dev/null +++ b/QA/tests/tce_uracil_creomact/tce_uracil_creomact.out @@ -0,0 +1,1459 @@ +refund: UserID = kowalski +refund: SLURM Job ID = 1653153 +refund: Number of nodes = 2 +refund: Number of cores per node = 8 +refund: Number of cores = 16 +refund: Amount of time requested = 0:30 +refund: Directory = /home/kowalski/nwchem/QA/tests/tce_uracil_creomact + +Processor list + +cu01n[1-2] + +ARMCI configured for 2 cluster nodes. Network protocol is 'OpenIB Verbs API'. +All connections between all procs tested: SUCCESS + argument 1 = /mscf/home/kowalski/nwchem/QA/tests/tce_uracil_creomact/tce_uracil_creomact.nw + + + +============================== echo of input deck ============================== +title "uracil-6-31-Gs-act" +echo +start uracil-6-31-Gs-act + +memory stack 1000 mb heap 100 mb global 1000 mb noverify + +geometry units angstrom +N .034130 -.986909 .000000 +N -1.173397 .981920 .000000 +C -1.218805 -.408164 .000000 +C -.007302 1.702153 .000000 +C 1.196200 1.107045 .000000 +C 1.289085 -.345905 .000000 +O 2.310232 -.996874 .000000 +O -2.257041 -1.026495 .000000 +H .049329 -1.997961 .000000 +H -2.070598 1.437050 .000000 +H -.125651 2.776484 .000000 +H 2.111671 1.674079 .000000 +end + +basis cartesian +* library 6-31G* +end + +scf +thresh 1.0e-10 +tol2e 1.0e-10 +singlet +rhf +end + +tce +freeze atomic +creom(t)ac +##emin_act xxx +##emax_act yyy +oact 21 +uact 99 +tilesize 15 +thresh 1.0d-5 +2eorb +2emet 13 +nroots 1 +symmetry +targetsym a' +end + +task tce energy +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.0 + ------------------------------------------------------ + + + 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 = cu1n1 + program = /scratch/nwchem + date = Mon Oct 31 16:32:26 2011 + + compiled = Mon_Oct_31_15:37:37_2011 + source = /home/kowalski/nwchem + nwchem branch = Development + input = /mscf/home/kowalski/nwchem/QA/tests/tce_uracil_creomact/tce_uracil_creomact.nw + prefix = uracil-6-31-Gs-act. + data base = ./uracil-6-31-Gs-act.db + status = startup + nproc = 16 + time left = 1760s + + + + Memory information + ------------------ + + heap = 13107201 doubles = 100.0 Mbytes + stack = 131072001 doubles = 1000.0 Mbytes + global = 131072000 doubles = 1000.0 Mbytes (distinct from heap & stack) + total = 275251202 doubles = 2100.0 Mbytes + verify = no + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + uracil-6-31-Gs-act + ------------------ + ncenter= 12 + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + CS 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 N 7.0000 -0.98690909 -0.03391701 0.00000000 + 2 N 7.0000 0.98280277 1.17216932 0.00000000 + 3 C 6.0000 -0.40724764 1.21859426 0.00000000 + 4 C 6.0000 1.70218250 0.00554773 0.00000000 + 5 C 6.0000 1.10619421 -1.19751858 0.00000000 + 6 C 6.0000 -0.34682336 -1.28934062 0.00000000 + 7 O 8.0000 -0.99853922 -2.31001111 0.00000000 + 8 O 8.0000 -1.02481893 2.25728233 0.00000000 + 9 H 1.0000 -1.99797194 -0.04837635 0.00000000 + 10 H 1.0000 1.43858902 2.06903712 0.00000000 + 11 H 1.0000 2.77659979 0.12311075 0.00000000 + 12 H 1.0000 1.67255832 -2.11340416 0.00000000 + + Atomic Mass + ----------- + + N 14.003070 + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 357.1599590286 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 12 + + Symmetry unique atoms + + 1 2 3 4 5 6 7 8 9 10 11 12 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 3 1.38014 + 2 Stretch 1 6 1.40918 + 3 Stretch 1 9 1.01117 + 4 Stretch 2 3 1.39083 + 5 Stretch 2 4 1.37059 + 6 Stretch 2 10 1.00604 + 7 Stretch 3 8 1.20841 + 8 Stretch 4 5 1.34260 + 9 Stretch 4 11 1.08083 + 10 Stretch 5 6 1.45592 + 11 Stretch 5 12 1.07685 + 12 Stretch 6 7 1.21099 + 13 Bend 1 3 2 112.92182 + 14 Bend 1 3 8 124.43094 + 15 Bend 1 6 5 113.39911 + 16 Bend 1 6 7 120.42601 + 17 Bend 2 3 8 122.64724 + 18 Bend 2 4 5 121.98716 + 19 Bend 2 4 11 115.41496 + 20 Bend 3 1 6 128.15028 + 21 Bend 3 1 9 115.65401 + 22 Bend 3 2 4 123.57229 + 23 Bend 3 2 10 115.02672 + 24 Bend 4 2 10 121.40099 + 25 Bend 4 5 6 119.96935 + 26 Bend 4 5 12 121.91483 + 27 Bend 5 4 11 122.59788 + 28 Bend 5 6 7 126.17488 + 29 Bend 6 1 9 116.19571 + 30 Bend 6 5 12 118.11582 + 31 Torsion 1 3 2 4 0.00000 + 32 Torsion 1 3 2 10 180.00000 + 33 Torsion 1 6 5 4 0.00000 + 34 Torsion 1 6 5 12 180.00000 + 35 Torsion 2 3 1 6 0.00000 + 36 Torsion 2 3 1 9 180.00000 + 37 Torsion 2 4 5 6 0.00000 + 38 Torsion 2 4 5 12 180.00000 + 39 Torsion 3 1 6 5 0.00000 + 40 Torsion 3 1 6 7 180.00000 + 41 Torsion 3 2 4 5 0.00000 + 42 Torsion 3 2 4 11 180.00000 + 43 Torsion 4 2 3 8 180.00000 + 44 Torsion 4 5 6 7 180.00000 + 45 Torsion 5 4 2 10 180.00000 + 46 Torsion 5 6 1 9 180.00000 + 47 Torsion 6 1 3 8 180.00000 + 48 Torsion 6 5 4 11 180.00000 + 49 Torsion 7 6 1 9 0.00000 + 50 Torsion 7 6 5 12 0.00000 + 51 Torsion 8 3 1 9 0.00000 + 52 Torsion 8 3 2 10 0.00000 + 53 Torsion 10 2 4 11 0.00000 + 54 Torsion 11 4 5 12 0.00000 + + + XYZ format geometry + ------------------- + 12 + geometry + N -0.98690909 -0.03391701 0.00000000 + N 0.98280277 1.17216932 0.00000000 + C -0.40724764 1.21859426 0.00000000 + C 1.70218250 0.00554773 0.00000000 + C 1.10619421 -1.19751858 0.00000000 + C -0.34682336 -1.28934062 0.00000000 + O -0.99853922 -2.31001111 0.00000000 + O -1.02481893 2.25728233 0.00000000 + H -1.99797194 -0.04837635 0.00000000 + H 1.43858902 2.06903712 0.00000000 + H 2.77659979 0.12311075 0.00000000 + H 1.67255832 -2.11340416 0.00000000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 3 C | 1 N | 2.60809 | 1.38014 + 3 C | 2 N | 2.62828 | 1.39083 + 4 C | 2 N | 2.59004 | 1.37059 + 5 C | 4 C | 2.53714 | 1.34260 + 6 C | 1 N | 2.66297 | 1.40918 + 6 C | 5 C | 2.75128 | 1.45592 + 7 O | 6 C | 2.28844 | 1.21099 + 8 O | 3 C | 2.28357 | 1.20842 + 9 H | 1 N | 1.91083 | 1.01117 + 10 H | 2 N | 1.90114 | 1.00604 + 11 H | 4 C | 2.04247 | 1.08083 + 12 H | 5 C | 2.03496 | 1.07685 + ------------------------------------------------------------------------------ + number of included internuclear distances: 12 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 3 C | 1 N | 6 C | 128.15 + 3 C | 1 N | 9 H | 115.65 + 6 C | 1 N | 9 H | 116.20 + 3 C | 2 N | 4 C | 123.57 + 3 C | 2 N | 10 H | 115.03 + 4 C | 2 N | 10 H | 121.40 + 1 N | 3 C | 2 N | 112.92 + 1 N | 3 C | 8 O | 124.43 + 2 N | 3 C | 8 O | 122.65 + 2 N | 4 C | 5 C | 121.99 + 2 N | 4 C | 11 H | 115.41 + 5 C | 4 C | 11 H | 122.60 + 4 C | 5 C | 6 C | 119.97 + 4 C | 5 C | 12 H | 121.91 + 6 C | 5 C | 12 H | 118.12 + 1 N | 6 C | 5 C | 113.40 + 1 N | 6 C | 7 O | 120.43 + 5 C | 6 C | 7 O | 126.17 + ------------------------------------------------------------------------------ + number of included internuclear angles: 18 + ============================================================================== + + + + library name resolved from: environment + library file name is: < + /mscf/scicons/apps/nwchem-6.0.aug01.2011/src/basis/libraries/> + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * 6-31G* on all atoms + + + Basis "ao basis" -> "ao basis" (cartesian) + ----- + N (Nitrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 4.17351100E+03 0.001835 + 1 S 6.27457900E+02 0.013995 + 1 S 1.42902100E+02 0.068587 + 1 S 4.02343300E+01 0.232241 + 1 S 1.28202100E+01 0.469070 + 1 S 4.39043700E+00 0.360455 + + 2 S 1.16263580E+01 -0.114961 + 2 S 2.71628000E+00 -0.169118 + 2 S 7.72218000E-01 1.145852 + + 3 P 1.16263580E+01 0.067580 + 3 P 2.71628000E+00 0.323907 + 3 P 7.72218000E-01 0.740895 + + 4 S 2.12031300E-01 1.000000 + + 5 P 2.12031300E-01 1.000000 + + 6 D 8.00000000E-01 1.000000 + + 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 D 8.00000000E-01 1.000000 + + O (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 5.48467170E+03 0.001831 + 1 S 8.25234950E+02 0.013950 + 1 S 1.88046960E+02 0.068445 + 1 S 5.29645000E+01 0.232714 + 1 S 1.68975700E+01 0.470193 + 1 S 5.79963530E+00 0.358521 + + 2 S 1.55396160E+01 -0.110778 + 2 S 3.59993360E+00 -0.148026 + 2 S 1.01376180E+00 1.130767 + + 3 P 1.55396160E+01 0.070874 + 3 P 3.59993360E+00 0.339753 + 3 P 1.01376180E+00 0.727159 + + 4 S 2.70005800E-01 1.000000 + + 5 P 2.70005800E-01 1.000000 + + 6 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 + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N 6-31G* 6 15 3s2p1d + C 6-31G* 6 15 3s2p1d + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + NWChem SCF Module + ----------------- + + + uracil-6-31-Gs-act + + + + ao basis = "ao basis" + functions = 128 + atoms = 12 + closed shells = 29 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./uracil-6-31-Gs-act.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N 6-31G* 6 15 3s2p1d + C 6-31G* 6 15 3s2p1d + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a' 96 + a" 32 + + + Forming initial guess at 1.5s + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -410.73012770 + + Non-variational initial energy + ------------------------------ + + Total energy = -415.530979 + 1-e energy = -1267.925589 + 2-e energy = 495.234651 + HOMO = -0.263756 + LUMO = 0.003762 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a' + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a' 12 a' 13 a' 14 a' 15 a' + 16 a' 17 a' 18 a' 19 a" 20 a' + 21 a' 22 a" 23 a' 24 a' 25 a" + 26 a' 27 a' 28 a" 29 a" 30 a" + 31 a" 32 a' 33 a' 34 a' 35 a" + 36 a' 37 a' 38 a' 39 a' + + + Starting SCF solution at 1.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-10 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-10 + ---------------------------------------------- + + + Integral file = ./uracil-6-31-Gs-act.aoints.00 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 44 Max. records in file = 84691 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.088D+06 #integrals = 1.563D+07 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 45 moved= 35 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -412.2328418184 1.96D+00 4.18D-01 4.2 + 2 -412.4357566806 5.87D-01 7.18D-02 4.5 + 3 -412.4673268244 5.74D-02 1.42D-02 4.8 + 4 -412.4679477783 1.39D-03 2.89D-04 5.3 + 5 -412.4679480913 1.53D-06 3.60D-07 6.1 + 6 -412.4679480913 1.72D-11 2.25D-12 7.2 + + + Final RHF results + ------------------ + + Total SCF energy = -412.467948091318 + One-electron energy = -1270.627397785576 + Two-electron energy = 500.999490665615 + Nuclear repulsion energy = 357.159959028643 + + Time for solution = 3.9s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a' + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a' 12 a' 13 a' 14 a' 15 a' + 16 a' 17 a' 18 a' 19 a' 20 a" + 21 a' 22 a' 23 a' 24 a" 25 a" + 26 a' 27 a' 28 a" 29 a" 30 a" + 31 a" 32 a' 33 a' 34 a' 35 a' + 36 a" 37 a' 38 a' 39 a' + + Final eigenvalues + ----------------- + + 1 + 1 -20.5511 + 2 -20.5463 + 3 -15.6454 + 4 -15.6272 + 5 -11.4195 + 6 -11.3805 + 7 -11.3391 + 8 -11.2529 + 9 -1.4349 + 10 -1.3989 + 11 -1.3090 + 12 -1.2404 + 13 -1.0847 + 14 -0.9278 + 15 -0.8951 + 16 -0.8026 + 17 -0.7602 + 18 -0.7110 + 19 -0.6723 + 20 -0.6619 + 21 -0.6477 + 22 -0.6117 + 23 -0.5973 + 24 -0.5658 + 25 -0.5207 + 26 -0.4771 + 27 -0.4417 + 28 -0.4291 + 29 -0.3623 + 30 0.1045 + 31 0.1802 + 32 0.1926 + 33 0.2502 + 34 0.2580 + 35 0.3002 + 36 0.3224 + 37 0.3741 + 38 0.4038 + 39 0.4228 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 9 Occ=2.000000D+00 E=-1.434926D+00 Symmetry=a' + MO Center= -5.9D-01, 1.2D+00, 1.3D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 0.318156 8 O s 111 0.293859 8 O s + 32 0.254631 3 C s 6 0.152224 1 N s + 21 0.150283 2 N s + + Vector 10 Occ=2.000000D+00 E=-1.398948D+00 Symmetry=a' + MO Center= -7.9D-01, -1.4D+00, -2.0D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.373505 7 O s 96 0.370513 7 O s + 77 0.224133 6 C s 91 -0.172778 7 O s + 111 -0.166648 8 O s 107 -0.155626 8 O s + + Vector 11 Occ=2.000000D+00 E=-1.309039D+00 Symmetry=a' + MO Center= 3.5D-01, 8.9D-01, -1.3D-17, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.346292 2 N s 17 0.294743 2 N s + 111 -0.241547 8 O s 107 -0.226824 8 O s + 47 0.160595 4 C s 6 0.153047 1 N s + + Vector 12 Occ=2.000000D+00 E=-1.240420D+00 Symmetry=a' + MO Center= -4.4D-01, 1.1D-01, -4.2D-17, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.408522 1 N s 2 0.342434 1 N s + 21 -0.213560 2 N s 17 -0.193996 2 N s + 1 -0.166668 1 N s 96 -0.154667 7 O s + 79 0.152037 6 C py + + Vector 13 Occ=2.000000D+00 E=-1.084660D+00 Symmetry=a' + MO Center= 9.7D-01, -4.1D-01, 7.9D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 0.288207 5 C s 47 0.226810 4 C s + 66 0.212190 5 C s 51 0.157905 4 C s + 21 -0.154214 2 N s 61 -0.153151 5 C s + + Vector 14 Occ=2.000000D+00 E=-9.278071D-01 Symmetry=a' + MO Center= 6.0D-01, 1.1D-01, 9.3D-18, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.246537 2 N px 47 0.208740 4 C s + 33 -0.169380 3 C px 3 -0.153220 1 N px + 78 -0.153151 6 C px 51 0.152020 4 C s + + Vector 15 Occ=2.000000D+00 E=-8.950875D-01 Symmetry=a' + MO Center= -2.0D-01, 1.0D-01, 9.2D-17, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.319319 1 N py 32 0.204239 3 C s + 77 -0.199046 6 C s 8 0.190382 1 N py + 34 -0.171484 3 C py 79 -0.151829 6 C py + 96 0.151918 7 O s + + Vector 16 Occ=2.000000D+00 E=-8.026245D-01 Symmetry=a' + MO Center= 5.4D-01, 1.8D-01, -3.4D-17, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.317076 2 N py 3 -0.219926 1 N px + 23 0.200389 2 N py 123 0.171521 10 H s + 7 -0.152034 1 N px + + Vector 17 Occ=2.000000D+00 E=-7.601605D-01 Symmetry=a' + MO Center= 3.1D-01, -6.3D-02, 1.8D-16, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.256753 2 N px 49 0.227674 4 C py + 33 -0.224413 3 C px 78 0.221890 6 C px + 4 0.209115 1 N py 63 -0.201159 5 C px + 22 0.171936 2 N px + + Vector 18 Occ=2.000000D+00 E=-7.109997D-01 Symmetry=a' + MO Center= 6.1D-01, 2.0D-01, -5.4D-17, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.323306 4 C px 3 0.304393 1 N px + 125 0.208624 11 H s 7 0.200205 1 N px + 19 0.179347 2 N py 121 -0.176385 9 H s + + Vector 19 Occ=2.000000D+00 E=-6.722825D-01 Symmetry=a' + MO Center= -4.7D-01, -2.9D-01, -4.8D-17, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 0.255172 7 O s 94 -0.247163 7 O py + 93 -0.206629 7 O px 79 0.194737 6 C py + 109 0.186639 8 O py 3 0.179749 1 N px + 111 0.178876 8 O s 34 -0.165016 3 C py + 19 0.163605 2 N py 92 0.157393 7 O s + + Vector 20 Occ=2.000000D+00 E=-6.618833D-01 Symmetry=a" + MO Center= -1.4D-01, 6.1D-01, -2.1D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.275353 2 N pz 35 0.269299 3 C pz + 5 0.265335 1 N pz 110 0.212049 8 O pz + 24 0.194809 2 N pz 9 0.188249 1 N pz + + Vector 21 Occ=2.000000D+00 E=-6.476705D-01 Symmetry=a' + MO Center= -1.3D-01, 9.1D-01, 2.1D-17, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 109 0.352454 8 O py 111 0.254193 8 O s + 34 -0.214887 3 C py 64 -0.215816 5 C py + 113 0.210749 8 O py 33 0.196357 3 C px + 108 -0.164616 8 O px 107 0.156886 8 O s + 48 0.152078 4 C px + + Vector 22 Occ=2.000000D+00 E=-6.116511D-01 Symmetry=a' + MO Center= 2.9D-02, -9.9D-01, 5.2D-17, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.332365 7 O py 64 0.236271 5 C py + 49 -0.219031 4 C py 98 0.206254 7 O py + 79 -0.197446 6 C py 96 -0.177836 7 O s + 78 -0.170234 6 C px 108 -0.150634 8 O px + + Vector 23 Occ=2.000000D+00 E=-5.973222D-01 Symmetry=a' + MO Center= 5.7D-01, -8.7D-01, -6.4D-17, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.239468 6 C px 63 -0.233261 5 C px + 127 -0.215181 12 H s 64 0.203072 5 C py + 109 0.167371 8 O py 94 -0.163214 7 O py + 3 -0.157474 1 N px 67 -0.153785 5 C px + + Vector 24 Occ=2.000000D+00 E=-5.657946D-01 Symmetry=a" + MO Center= -4.9D-01, -7.6D-01, -3.0D-17, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.360963 7 O pz 80 0.294545 6 C pz + 99 0.249164 7 O pz 20 -0.215853 2 N pz + 110 -0.190416 8 O pz 24 -0.167678 2 N pz + 5 0.159264 1 N pz 84 0.156177 6 C pz + + Vector 25 Occ=2.000000D+00 E=-5.207262D-01 Symmetry=a" + MO Center= 3.8D-01, 8.4D-01, 3.9D-18, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.327259 2 N pz 110 -0.301776 8 O pz + 24 0.266090 2 N pz 50 0.255486 4 C pz + 114 -0.220230 8 O pz 5 -0.190115 1 N pz + 65 0.164863 5 C pz 35 -0.158276 3 C pz + 54 0.158146 4 C pz + + Vector 26 Occ=2.000000D+00 E=-4.770904D-01 Symmetry=a' + MO Center= -6.9D-01, 1.2D+00, 3.0D-16, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 0.467036 8 O px 112 0.337393 8 O px + 6 0.292881 1 N s 109 0.236834 8 O py + 93 0.224771 7 O px 21 -0.194270 2 N s + 18 0.173634 2 N px 113 0.174410 8 O py + 22 0.163898 2 N px 97 0.163864 7 O px + + Vector 27 Occ=2.000000D+00 E=-4.416990D-01 Symmetry=a' + MO Center= -7.7D-01, -1.2D+00, -1.6D-15, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 93 0.439939 7 O px 97 0.333042 7 O px + 94 -0.282258 7 O py 66 -0.220782 5 C s + 4 -0.210557 1 N py 98 -0.211061 7 O py + 108 -0.204467 8 O px 8 -0.199320 1 N py + 63 0.175287 5 C px 109 -0.170414 8 O py + + Vector 28 Occ=2.000000D+00 E=-4.290800D-01 Symmetry=a" + MO Center= -9.7D-01, -6.9D-02, 4.6D-18, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.434623 1 N pz 9 0.404844 1 N pz + 95 -0.317959 7 O pz 110 -0.312322 8 O pz + 99 -0.251653 7 O pz 114 -0.250978 8 O pz + + Vector 29 Occ=2.000000D+00 E=-3.623310D-01 Symmetry=a" + MO Center= 8.0D-01, -3.3D-01, 2.7D-16, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.365351 5 C pz 24 -0.325138 2 N pz + 69 0.325252 5 C pz 20 -0.312021 2 N pz + 50 0.223378 4 C pz 95 -0.203178 7 O pz + 54 0.196688 4 C pz 110 0.176548 8 O pz + 99 -0.170759 7 O pz + + Vector 30 Occ=0.000000D+00 E= 1.045321D-01 Symmetry=a" + MO Center= 8.0D-01, -5.8D-01, -2.1D-16, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.636658 4 C pz 69 -0.400414 5 C pz + 50 0.380746 4 C pz 84 -0.300520 6 C pz + 99 0.266084 7 O pz 24 -0.262193 2 N pz + 80 -0.251459 6 C pz 9 0.230555 1 N pz + 95 0.213278 7 O pz 65 -0.208752 5 C pz + + Vector 31 Occ=0.000000D+00 E= 1.801915D-01 Symmetry=a" + MO Center= -3.3D-01, 4.4D-01, 1.6D-16, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.607264 3 C pz 35 0.447020 3 C pz + 84 -0.399376 6 C pz 114 -0.398415 8 O pz + 69 0.340252 5 C pz 110 -0.282919 8 O pz + 80 -0.278473 6 C pz 99 0.262530 7 O pz + 24 -0.246081 2 N pz 95 0.187533 7 O pz + + Vector 32 Occ=0.000000D+00 E= 1.925793D-01 Symmetry=a' + MO Center= 1.7D+00, 1.2D+00, 2.0D-17, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 124 1.379346 10 H s 126 1.042364 11 H s + 51 -0.950446 4 C s 21 -0.936285 2 N s + 128 0.555756 12 H s 23 -0.549250 2 N py + 122 0.451498 9 H s 52 -0.448973 4 C px + 68 0.375689 5 C py 22 -0.259338 2 N px + + Vector 33 Occ=0.000000D+00 E= 2.502014D-01 Symmetry=a' + MO Center= -1.5D+00, -1.6D-02, -6.2D-17, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 122 1.824929 9 H s 6 -0.986872 1 N s + 7 0.971774 1 N px 126 -0.869039 11 H s + 52 0.585667 4 C px 68 0.304830 5 C py + 51 0.269631 4 C s 83 -0.253048 6 C py + 96 -0.251575 7 O s 128 0.241441 12 H s + + Vector 34 Occ=0.000000D+00 E= 2.579657D-01 Symmetry=a' + MO Center= 2.0D+00, 4.4D-01, -9.4D-16, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 126 1.444222 11 H s 124 -1.281739 10 H s + 66 -1.131878 5 C s 21 1.124523 2 N s + 51 -1.125135 4 C s 128 0.986556 12 H s + 52 -0.729338 4 C px 23 0.469689 2 N py + 68 0.470449 5 C py 53 -0.442135 4 C py + + Vector 35 Occ=0.000000D+00 E= 3.002362D-01 Symmetry=a' + MO Center= 1.9D+00, -1.6D+00, 1.6D-16, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 128 2.269320 12 H s 126 -1.425179 11 H s + 68 1.317698 5 C py 52 1.170450 4 C px + 67 -1.162938 5 C px 66 -0.819377 5 C s + 6 0.668393 1 N s 51 0.575977 4 C s + 81 -0.447705 6 C s 83 -0.438181 6 C py + + Vector 36 Occ=0.000000D+00 E= 3.224373D-01 Symmetry=a" + MO Center= 1.2D-01, -3.6D-01, 1.8D-15, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.699043 6 C pz 69 -0.651019 5 C pz + 54 0.552024 4 C pz 39 0.541902 3 C pz + 9 -0.447050 1 N pz 24 -0.377884 2 N pz + 80 0.371168 6 C pz 99 -0.339973 7 O pz + 35 0.293133 3 C pz 114 -0.266892 8 O pz + + Vector 37 Occ=0.000000D+00 E= 3.740554D-01 Symmetry=a' + MO Center= 1.2D+00, 3.2D-03, -1.3D-16, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.757317 2 N s 81 1.456472 6 C s + 53 -1.434596 4 C py 66 -1.313964 5 C s + 23 -1.274838 2 N py 51 -1.100228 4 C s + 36 -0.998154 3 C s 52 0.887082 4 C px + 124 0.841140 10 H s 67 0.498188 5 C px + + Vector 38 Occ=0.000000D+00 E= 4.037653D-01 Symmetry=a' + MO Center= -4.2D-01, 4.2D-01, -8.1D-16, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 2.717896 3 C s 81 1.762773 6 C s + 111 -1.402155 8 O s 6 -1.202514 1 N s + 51 -0.791973 4 C s 67 0.696055 5 C px + 113 0.649192 8 O py 96 -0.618625 7 O s + 21 -0.578160 2 N s 7 -0.514990 1 N px + + Vector 39 Occ=0.000000D+00 E= 4.228130D-01 Symmetry=a' + MO Center= -2.0D-01, -1.2D+00, -4.6D-17, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.129892 7 O s 82 1.922144 6 C px + 83 1.871285 6 C py 67 1.626750 5 C px + 53 1.111504 4 C py 98 0.708688 7 O py + 111 -0.685441 8 O s 38 0.642177 3 C py + 37 -0.504570 3 C px 22 -0.494151 2 N px + + Vector 40 Occ=0.000000D+00 E= 4.442168D-01 Symmetry=a' + MO Center= 3.6D-01, 6.7D-01, -2.4D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 2.092842 3 C py 51 1.859666 4 C s + 111 -1.577268 8 O s 68 -1.489688 5 C py + 37 -1.360869 3 C px 36 -1.153013 3 C s + 52 -0.993129 4 C px 22 -0.960056 2 N px + 7 0.886965 1 N px 21 0.887462 2 N s + + Vector 41 Occ=0.000000D+00 E= 4.998902D-01 Symmetry=a' + MO Center= 3.8D-03, 7.9D-02, 5.2D-17, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 2.958347 3 C s 81 -2.432074 6 C s + 53 -1.886145 4 C py 66 -1.832128 5 C s + 111 -1.824773 8 O s 8 -1.382566 1 N py + 82 1.307387 6 C px 38 1.190331 3 C py + 96 1.152605 7 O s 22 1.146058 2 N px + + Vector 42 Occ=0.000000D+00 E= 5.354223D-01 Symmetry=a' + MO Center= 4.5D-01, 1.2D-01, -1.1D-15, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.360969 4 C s 66 -2.661193 5 C s + 6 -2.618545 1 N s 68 -2.517174 5 C py + 83 2.385881 6 C py 36 1.998702 3 C s + 38 -1.834629 3 C py 53 -1.735011 4 C py + 96 1.696849 7 O s 52 -1.288481 4 C px + + + center of mass + -------------- + x = -0.06492752 y = -0.00044477 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 892.471327895643 0.000000000000 0.000000000000 + 0.000000000000 461.966741462078 0.000000000000 + 0.000000000000 0.000000000000 1354.438069357720 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 N 7 7.93 2.00 0.74 2.53 0.89 1.72 0.05 + 2 N 7 7.87 2.00 0.74 2.54 0.86 1.68 0.06 + 3 C 6 4.96 2.00 0.70 1.84 0.09 0.19 0.15 + 4 C 6 5.82 2.00 0.69 1.94 0.38 0.74 0.08 + 5 C 6 6.41 2.00 0.65 2.06 0.55 1.09 0.06 + 6 C 6 5.16 2.00 0.70 1.84 0.22 0.28 0.13 + 7 O 8 8.60 2.00 0.90 2.84 0.98 1.84 0.04 + 8 O 8 8.61 2.00 0.90 2.85 0.98 1.84 0.04 + 9 H 1 0.57 0.48 0.10 + 10 H 1 0.58 0.48 0.09 + 11 H 1 0.75 0.52 0.23 + 12 H 1 0.75 0.52 0.24 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 0.000000 58.000000 + + 1 1 0 0 1.837197 0.000000 0.000000 + 1 0 1 0 0.514000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -27.856398 0.000000 260.579374 + 2 1 1 0 1.846123 0.000000 -0.217199 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -43.627353 0.000000 461.850471 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -34.250597 0.000000 0.000000 + + + Parallel integral file used 365 records with 0 large values + + NWChem Extensible Many-Electron Theory Module + --------------------------------------------- + + ====================================================== + This portion of the program was automatically + generated by a Tensor Contraction Engine (TCE). + The development of this portion of the program + and TCE was supported by US Department of Energy, + Office of Science, Office of Basic Energy Science. + TCE is a product of Battelle and PNNL. + Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003). + ====================================================== + + uracil-6-31-Gs-act + + + General Information + ------------------- + Number of processors : 16 + Wavefunction type : Restricted Hartree-Fock + No. of electrons : 58 + Alpha electrons : 29 + Beta electrons : 29 + No. of orbitals : 256 + Alpha orbitals : 128 + Beta orbitals : 128 + Alpha frozen cores : 8 + Beta frozen cores : 8 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + CCSD-act. oact: 21 + CCSD-act. uact: 99 + Spin multiplicity : singlet + Number of AO functions : 128 + Number of AO shells : 56 + Use of symmetry is : on + Symmetry adaption is : on + Schwarz screening : 0.10D-09 + + Correlation Information + ----------------------- + Calculation type : Coupled-cluster singles & act.doubles w/ perturbation + Perturbative correction : active-space CR-EOMCCSD(T),II + Max iterations : 100 + Residual threshold : 0.10D-04 + T(0) DIIS level shift : 0.00D+00 + L(0) DIIS level shift : 0.00D+00 + T(1) DIIS level shift : 0.00D+00 + L(1) DIIS level shift : 0.00D+00 + T(R) DIIS level shift : 0.00D+00 + T(I) DIIS level shift : 0.00D+00 + CC-T/L Amplitude update : 5-th order DIIS + No. of excited states : 1 + Target root : 1 + Target symmetry : a' + Symmetry restriction : on + Dipole & oscillator str : off + I/O scheme : Global Array Library + L-threshold : 0.10D-04 + EOM-threshold : 0.10D-04 + no EOMCCSD initial starts read in + TCE RESTART OPTIONS + READ_INT: F + WRITE_INT: F + READ_TA: F + WRITE_TA: F + READ_XA: F + WRITE_XA: F + READ_IN3: F + WRITE_IN3: F + + Memory Information + ------------------ + Available GA space size is 2097135616 doubles + Available MA space size is 144130588 doubles + + Maximum block size supplied by input + Maximum block size 15 doubles + + tile_dim = 15 + + Block Spin Irrep Size Offset Alpha + ------------------------------------------------- + 1 alpha a' 8 doubles 0 1 + 2 alpha a' 8 doubles 8 2 + 3 alpha a" 5 doubles 16 3 + 4 beta a' 8 doubles 21 1 + 5 beta a' 8 doubles 29 2 + 6 beta a" 5 doubles 37 3 + 7 alpha a' 14 doubles 42 7 + 8 alpha a' 14 doubles 56 8 + 9 alpha a' 15 doubles 70 9 + 10 alpha a' 14 doubles 85 10 + 11 alpha a' 15 doubles 99 11 + 12 alpha a" 13 doubles 114 12 + 13 alpha a" 14 doubles 127 13 + 14 beta a' 14 doubles 141 7 + 15 beta a' 14 doubles 155 8 + 16 beta a' 15 doubles 169 9 + 17 beta a' 14 doubles 184 10 + 18 beta a' 15 doubles 198 11 + 19 beta a" 13 doubles 213 12 + 20 beta a" 14 doubles 226 13 + + Global array virtual files algorithm will be used + + Parallel file system coherency ......... OK + + Integral file = ./uracil-6-31-Gs-act.aoints.00 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 44 Max. records in file = 84691 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.088D+06 #integrals = 1.563D+07 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 52 moved= 27 time= 0.0 + + + Fock matrix recomputed + 1-e file size = 8768 + 1-e file name = ./uracil-6-31-Gs-act + Cpu & wall time / sec 0.8 0.8 + 4-electron integrals stored in orbital form + + v2 file size = 17966407 + 4-index algorithm nr. 13 is used + imaxsize = 30 + imaxsize ichop = 0 + Cpu & wall time / sec 27.7 27.8 + do_pt = F + do_lam_pt = F + do_cr_pt = F + do_lcr_pt = F + do_2t_pt = F + T1-number-of-tasks 12 + + t1 file size = 1287 + t1 file name = ./uracil-6-31-Gs-act + t1 file handle = -998 + T2-number-of-boxes 317 + + t2 file size = 3232939 + t2 file name = ./uracil-6-31-Gs-act + t2 file handle = -996 + + CCSD-act iterations + -------------------------------------------------------- + Iter Residuum Correlation Cpu Wall + -------------------------------------------------------- + 1 1.9498334194005 0.0000000000000 7.0 7.5 + 2 0.2616739444172 -1.1635335754180 7.0 7.5 + 3 0.1050528843899 -1.1486182675845 6.9 7.5 + 4 0.0313957381803 -1.1864150845714 7.2 7.5 + 5 0.0209763742244 -1.1843934483194 7.0 7.5 + MICROCYCLE DIIS UPDATE: 5 5 + 6 0.0084353851672 -1.1895218416472 6.9 7.5 + 7 0.0043430151903 -1.1895439517574 7.0 7.5 + 8 0.0022222774911 -1.1899570860556 7.1 7.6 + 9 0.0012584738142 -1.1900084866499 7.0 7.5 + 10 0.0007486151398 -1.1901011098265 6.9 7.5 + MICROCYCLE DIIS UPDATE: 10 5 + 11 0.0001781918090 -1.1901729985733 7.0 7.5 + 12 0.0000934703470 -1.1902071613825 6.9 7.4 + 13 0.0000549739261 -1.1902013271745 6.9 7.4 + 14 0.0000361624513 -1.1902022353156 7.0 7.5 + 15 0.0000229792812 -1.1902012620801 7.0 7.5 + MICROCYCLE DIIS UPDATE: 15 5 + 16 0.0000077111962 -1.1902001434885 7.0 7.5 + -------------------------------------------------------- + Iterations converged + CCSD correlation energy / hartree = -1.190200143488507 + CCSD total energy / hartree = -413.658148234806900 + + Singles contributions + + Doubles contributions + + Ground-state symmetry is a' + + ========================================= + Excited-state calculation ( a' symmetry) + ========================================= + Dim. of EOMCC iter. space 500 + + x1 file size = 1287 + + x2 file size = 3232939 + + CIS ini. guess for act-EOM-CCSD iterations + -------------------------------------------------------------- + Residuum Omega / hartree Omega / eV Cpu Wall + -------------------------------------------------------------- + + No. of initial right vectors 1 + + Iteration 1 using 1 trial vectors + 0.1844442436506 0.2838508042726 7.72398 0.0 0.0 + + Iteration 2 using 2 trial vectors + 0.0483561079103 0.2514909915099 6.84342 0.0 0.0 + + Iteration 3 using 3 trial vectors + 0.0183319552312 0.2480389557231 6.74949 0.0 0.0 + + Iteration 4 using 4 trial vectors + 0.0093286013569 0.2476234274636 6.73818 0.0 0.0 + + Iteration 5 using 5 trial vectors + 0.0040569689373 0.2475216856429 6.73541 0.0 0.0 + + Iteration 6 using 6 trial vectors + 0.0027673758673 0.2474909520834 6.73457 0.0 0.0 + + Iteration 7 using 7 trial vectors + 0.0010673973494 0.2474833568380 6.73437 0.0 0.0 + + Iteration 8 using 8 trial vectors + 0.0005823051916 0.2474817610277 6.73432 0.0 0.1 + + Iteration 9 using 9 trial vectors + 0.0003342416383 0.2474812285468 6.73431 0.0 0.1 + + Iteration 10 using 10 trial vectors + 0.0001672498141 0.2474810861215 6.73431 0.0 0.1 + + Iteration 11 using 11 trial vectors + 0.0000771751130 0.2474810497779 6.73430 0.0 0.1 + + Iteration 12 using 12 trial vectors + 0.0000278704543 0.2474810437091 6.73430 0.1 0.1 + + Iteration 13 using 13 trial vectors + 0.0000139119124 0.2474810428049 6.73430 0.1 0.1 + + Iteration 14 using 14 trial vectors + 0.0000057235459 0.2474810426034 6.73430 0.0 0.1 + -------------------------------------------------------------- + Iterations converged + INITIAL STARTS ----- + + Singles contributions + 30a" (alpha) --- 29a" (alpha) 0.9664980782 + 31a" (alpha) --- 25a" (alpha) 0.1135143627 + + INITIAL STARTS ----- + + EOM-CCSD-act iterations + -------------------------------------------------------------- + Residuum Omega / hartree Omega / eV Cpu Wall + -------------------------------------------------------------- + + Iteration 1 + 0.5325886412708 0.3683843554469 10.02425 11.0 11.6 + + Iteration 2 + 0.1124568757158 0.2333814713171 6.35064 8.5 8.9 + + Iteration 3 + 0.0729987471963 0.2233044322400 6.07643 8.6 9.0 + + Iteration 4 + 0.0392221322094 0.2197864183524 5.98070 8.7 9.2 + + Iteration 5 + 0.0239619402764 0.2185742391706 5.94771 8.2 8.6 + + Iteration 6 + 0.0125478009438 0.2182244818926 5.93819 8.5 9.0 + + Iteration 7 + 0.0101385277927 0.2179305995858 5.93020 8.6 9.0 + + Iteration 8 + 0.0056435696706 0.2178271699571 5.92738 8.8 9.2 + + Iteration 9 + 0.0035803927409 0.2178872691602 5.92902 8.3 8.7 + + Iteration 10 + 0.0018015599249 0.2178431052830 5.92782 8.5 8.9 + + Iteration 11 + 0.0018528156470 0.2178388051646 5.92770 8.6 9.0 + + Iteration 12 + 0.0012451625804 0.2178680981984 5.92850 8.7 9.2 + + Iteration 13 + 0.0011583622649 0.2178526430404 5.92807 8.3 8.7 + + Iteration 14 + 0.0004971129049 0.2178551719150 5.92814 8.4 8.9 + + Iteration 15 + 0.0004958352093 0.2178493416088 5.92798 8.6 9.1 + + Iteration 16 + 0.0003227958011 0.2178464606953 5.92791 8.8 9.2 + + Iteration 17 + 0.0003967872164 0.2178534782589 5.92810 8.3 8.7 + + Iteration 18 + 0.0001837708521 0.2178489772617 5.92797 8.4 8.8 + + Iteration 19 + 0.0001849601848 0.2178492461726 5.92798 8.6 9.0 + + Iteration 20 + 0.0001266637396 0.2178521790691 5.92806 8.7 9.2 + + Iteration 21 + 0.0001488010779 0.2178506748531 5.92802 8.3 8.7 + + Iteration 22 + 0.0000700867604 0.2178513271113 5.92804 8.5 9.0 + + Iteration 23 + 0.0000706214228 0.2178504905740 5.92802 8.6 9.0 + + Iteration 24 + 0.0000461784392 0.2178501899896 5.92801 8.7 9.2 + + Iteration 25 + 0.0000569166151 0.2178512018833 5.92804 8.2 8.6 + + Iteration 26 + 0.0000269230325 0.2178505666501 5.92802 8.4 8.9 + + Iteration 27 + 0.0000269806193 0.2178506444015 5.92802 8.6 9.1 + + Iteration 28 + 0.0000179848838 0.2178510445789 5.92803 8.8 9.2 + + Iteration 29 + 0.0000209739391 0.2178508360895 5.92803 8.3 8.7 + + Iteration 30 + 0.0000104553758 0.2178509453604 5.92803 8.5 8.9 + + Iteration 31 + 0.0000105475166 0.2178508206636 5.92802 8.6 9.1 + + Iteration 32 + 0.0000069636839 0.2178507829049 5.92802 8.7 9.2 + EOMCCSD root nr. 1 + + Singles contributions + 30a" (alpha) --- 29a" (alpha) 0.6385348408 + 31a" (alpha) --- 28a" (alpha) -0.1102477512 + + Doubles contributions + +CR-EOMCCSD(T)-act Intermediates cpu wall time 35.1 36.1 + cr_N i1_1 nr of boxes 258 + cr_N i1_2 nr of boxes 1362 + creom_N i2_1 nr of boxes 258 + creom_N i2_2 nr of boxes 1362 + creom_N i2_3 nr of boxes 258 + creom_N i2_4 nr of boxes 1362 + + +CR-EOMCCSD(T)-ACT(II) triples loop cpu wall 623.2 624.0 + + CR-EOMCCSD(T)-ACT(II) total energy / hartree = -413.450389924377600 + CR-EOMCCSD(T)-ACT(II) excitation energy (eV) = 5.65339 + + + Target root = 1 + Target symmetry = a' + + EOM-CCSD-act ground state energy / hartree = -413.658148234806900 + EOM-CCSD-act excitation energy / hartree = 0.207758310429249 + EOM-CCSD-act excited state energy / hartree = -413.450389924377600 + + Parallel integral file used 367 records with 0 large values + + + Task times cpu: 1142.9s wall: 1171.5s + + + 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: 2130 2130 9.82e+05 3036 6.30e+04 0 0 0 +number of processes/call 1.10e+00 2.16e+00 1.17e+00 0.00e+00 0.00e+00 +bytes total: 9.88e+10 8.61e+08 6.69e+09 0.00e+00 0.00e+00 0.00e+00 +bytes remote: 8.50e+10 7.62e+08 6.06e+09 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 65259376 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 18 48 + current total bytes 0 0 + maximum total bytes 23453736 43492528 + maximum total K-bytes 23454 43493 + maximum total M-bytes 24 44 + + + 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. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, F. Aquino, J. Mullin, P. Nichols, S. Hirata, M. T. Hackler, + Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, + J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, + M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, + E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. + + Total times cpu: 1143.0s wall: 1172.8s