From b497fa1ddfc91ea75f05c6b477ff2520f91516a2 Mon Sep 17 00:00:00 2001 From: Niri Govind Date: Fri, 3 Feb 2012 06:08:55 +0000 Subject: [PATCH] m11-l test --- QA/tests/m11-l_ch3/m11-l_ch3.nw | 26 + QA/tests/m11-l_ch3/m11-l_ch3.out | 821 +++++++++++++++++++++++++++++++ 2 files changed, 847 insertions(+) create mode 100644 QA/tests/m11-l_ch3/m11-l_ch3.nw create mode 100644 QA/tests/m11-l_ch3/m11-l_ch3.out diff --git a/QA/tests/m11-l_ch3/m11-l_ch3.nw b/QA/tests/m11-l_ch3/m11-l_ch3.nw new file mode 100644 index 0000000000..3f8d816c38 --- /dev/null +++ b/QA/tests/m11-l_ch3/m11-l_ch3.nw @@ -0,0 +1,26 @@ +echo +title m11-l_ch3 +start m11-l_ch3 + +geometry units angstroms +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 + H library 6-31+G* + C library 6-31+G* +end + +dft + mult 2 + iterations 50 + print intermediate energy info + xc m11-l + decomp + grid lebedev 99 14 + direct +end +task dft diff --git a/QA/tests/m11-l_ch3/m11-l_ch3.out b/QA/tests/m11-l_ch3/m11-l_ch3.out new file mode 100644 index 0000000000..afc9783b92 --- /dev/null +++ b/QA/tests/m11-l_ch3/m11-l_ch3.out @@ -0,0 +1,821 @@ + argument 1 = m11-l_ch3.nw + + + +============================== echo of input deck ============================== +echo +title m11-l_ch3 +start m11-l_ch3 + +geometry units angstroms +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 + H library 6-31+G* + C library 6-31+G* +end + +dft + mult 2 + iterations 50 + print intermediate energy info + xc m11-l + decomp + grid lebedev 99 14 + direct +end +task dft +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.1 + ------------------------------------------------------ + + + 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 = Thu Feb 2 22:07:35 2012 + + compiled = Thu_Feb_02_21:30:19_2012 + source = /home/niri/nwchem/nwchem-trunk + nwchem branch = Development + input = m11-l_ch3.nw + prefix = m11-l_ch3. + data base = ./m11-l_ch3.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 + ------------------- + + + m11-l_ch3 + --------- + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + D3H symmetry detected + + ------ + auto-z + ------ + Looking for out-of-plane bends + + + 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 0.76202621 0.76202621 0.00000000 + 3 H 1.0000 0.27892095 -1.04094716 0.00000000 + 4 H 1.0000 -1.04094716 0.27892095 0.00000000 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.6892125313 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D3h + Group number 27 + Group order 12 + 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 1.07767 + 2 Stretch 1 3 1.07767 + 3 Stretch 1 4 1.07767 + 4 Bend 2 1 3 120.00000 + 5 Bend 2 1 4 120.00000 + 6 Bend 3 1 4 120.00000 + 7 Torsion 2 1 3 4 180.00000 + 8 Torsion 2 1 4 3 180.00000 + 9 Torsion 3 1 2 4 180.00000 + 10 Torsion 2 4 1 3 180.00000 + 11 Torsion 3 2 1 4 180.00000 + 12 Torsion 2 3 1 4 180.00000 + + + XYZ format geometry + ------------------- + 4 + geometry + C 0.00000000 0.00000000 0.00000000 + H 0.76202621 0.76202621 0.00000000 + H 0.27892095 -1.04094716 0.00000000 + H -1.04094716 0.27892095 0.00000000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 C | 2.03650 | 1.07767 + 3 H | 1 C | 2.03650 | 1.07767 + 4 H | 1 C | 2.03650 | 1.07767 + ------------------------------------------------------------------------------ + number of included internuclear distances: 3 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 C | 3 H | 120.00 + 2 H | 1 C | 4 H | 120.00 + 3 H | 1 C | 4 H | 120.00 + ------------------------------------------------------------------------------ + number of included internuclear angles: 3 + ============================================================================== + + + + library name resolved from: environment + library file name is: + + Basis "ao basis" -> "" (cartesian) + ----- + 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 + + 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 + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H 6-31+G* 2 2 2s + C 6-31+G* 8 19 4s3p1d + + + + NWChem DFT Module + ----------------- + + + m11-l_ch3 + + + Caching 1-el integrals + Rotation of axis + + 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: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 25 + number of shells: 14 + 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: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 99 7.0 590 + H 0.35 99 6.0 590 + Grid pruning is: on + Number of quadrature shells: 198 + 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 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 = -0.169567 + LUMO = 0.073149 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1' 2 a1" 3 a2' 4 a2" 5 e' + 6 e" + + Orbital symmetries: + + 1 a1' 2 a1' 3 e' 4 e' 5 a2" + 6 a1' 7 e' 8 e' 9 a2" 10 a1' + 11 e' 12 e' 13 e' 14 e' 15 a2" + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 a1' 2 a1" 3 a2' 4 a2" 5 e' + 6 e" + + Orbital symmetries: + + 1 a1' 2 a1' 3 e' 4 e' 5 a2" + 6 a1' 7 e' 8 e' 9 a2" 10 a1' + 11 e' 12 e' 13 e' 14 e' 15 a2" + + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 + + Grid_pts file = ./m11-l_ch3.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 12 Max. recs in file = 69570 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.96 12957928 + Stack Space remaining (MW): 13.11 13106848 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -39.8108761087 -4.95D+01 4.20D-03 3.75D-02 0.4 + 4.45D-03 6.55D-02 + d= 0,ls=0.0,diis 2 -39.8215175459 -1.06D-02 1.69D-03 8.14D-04 0.6 + 1.62D-03 1.47D-03 + d= 0,ls=0.0,diis 3 -39.8216632999 -1.46D-04 1.19D-03 1.29D-03 0.9 + 6.48D-04 7.20D-04 + d= 0,ls=0.0,diis 4 -39.8223025255 -6.39D-04 6.89D-05 3.54D-06 1.1 + 1.87D-04 2.31D-05 + d= 0,ls=0.0,diis 5 -39.8223141519 -1.16D-05 2.99D-05 1.89D-07 1.3 + 2.97D-05 2.16D-07 + d= 0,ls=0.0,diis 6 -39.8223144155 -2.64D-07 6.92D-06 1.87D-08 1.6 + 3.45D-06 8.56D-09 + + + Total DFT energy = -39.822314415450 + One electron energy = -71.583694625354 + Coulomb energy = 28.577066795954 + Exchange energy = -6.492664686654 + Correlation energy = -0.012234430652 + Nuclear repulsion energy = 9.689212531256 + + Numeric. integr. density = 8.999999915025 + + Total iterative time = 1.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1' 2.0 2.0 + a1" 0.0 0.0 + a2' 0.0 0.0 + a2" 1.0 0.0 + e' 2.0 2.0 + e" 0.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.036271D+01 Symmetry=a1' + MO Center= 2.5D-18, -3.0D-18, -1.0D-21, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000319 1 C s + + Vector 2 Occ=1.000000D+00 E=-6.768996D-01 Symmetry=a1' + MO Center= 4.2D-17, 2.2D-16, 1.4D-19, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.429276 1 C s 6 0.382210 1 C s + 1 -0.199478 1 C s + + Vector 3 Occ=1.000000D+00 E=-4.013794D-01 Symmetry=e' + MO Center= 7.5D-02, 2.4D-01, 5.6D-33, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.387804 1 C px 20 0.272431 2 H s + 4 0.235876 1 C py 7 0.199872 1 C px + 24 -0.193688 4 H s 21 0.171355 2 H s + + Vector 4 Occ=1.000000D+00 E=-4.013794D-01 Symmetry=e' + MO Center= -7.5D-02, -2.4D-01, 1.2D-32, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.387804 1 C py 22 -0.269114 3 H s + 3 -0.235876 1 C px 24 0.202750 4 H s + 8 0.199872 1 C py 23 -0.169269 3 H s + + Vector 5 Occ=1.000000D+00 E=-1.974374D-01 Symmetry=a2" + MO Center= 1.0D-17, -1.2D-17, -6.8D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.570821 1 C pz 9 0.488817 1 C pz + + Vector 6 Occ=0.000000D+00 E=-2.214130D-02 Symmetry=a1' + MO Center= -6.2D-17, -8.0D-17, 1.4D-17, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.509460 1 C s 6 -0.630578 1 C s + + Vector 7 Occ=0.000000D+00 E=-5.560018D-03 Symmetry=e' + MO Center= 3.0D-02, -1.3D-01, 1.2D-18, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.177952 1 C px 12 0.339629 1 C py + 21 -0.286230 2 H s 25 0.280047 4 H s + + Vector 8 Occ=0.000000D+00 E=-5.560018D-03 Symmetry=e' + MO Center= -3.0D-02, 1.3D-01, -2.3D-18, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.177952 1 C py 11 -0.339629 1 C px + 23 0.326940 3 H s 25 -0.168825 4 H s + 21 -0.158116 2 H s + + Vector 9 Occ=0.000000D+00 E= 3.166162D-02 Symmetry=a2" + MO Center= -7.6D-18, -6.9D-18, -2.2D-18, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.146853 1 C pz 9 -0.431641 1 C pz + 5 -0.233636 1 C pz + + Vector 10 Occ=0.000000D+00 E= 1.433481D-01 Symmetry=a1' + MO Center= -1.1D-14, 2.1D-14, 6.1D-17, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.271284 1 C s 21 -1.422503 2 H s + 23 -1.422503 3 H s 25 -1.422503 4 H s + 10 1.144275 1 C s 2 0.180245 1 C s + 20 -0.152976 2 H s 22 -0.152976 3 H s + 24 -0.152976 4 H s + + Vector 11 Occ=0.000000D+00 E= 1.571144D-01 Symmetry=e' + MO Center= -2.5D-01, -2.3D-01, 2.4D-17, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.806415 4 H s 23 -1.765654 3 H s + 7 1.130966 1 C px 8 -1.087128 1 C py + 11 0.246354 1 C px 3 0.241321 1 C px + 12 -0.236805 1 C py 4 -0.231966 1 C py + + Vector 12 Occ=0.000000D+00 E= 1.571144D-01 Symmetry=e' + MO Center= 2.5D-01, 2.3D-01, 3.5D-30, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 2.062335 2 H s 8 -1.130966 1 C py + 7 -1.087128 1 C px 23 -1.066467 3 H s + 25 -0.995868 4 H s 12 -0.246354 1 C py + 4 -0.241321 1 C py 11 -0.236805 1 C px + 3 -0.231966 1 C px 20 0.159156 2 H s + + Vector 13 Occ=0.000000D+00 E= 6.196736D-01 Symmetry=e' + MO Center= 1.4D-02, 1.5D-01, 3.0D-18, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.602625 1 C py 4 -0.863234 1 C py + 7 -0.750156 1 C px 12 -0.460625 1 C py + 3 0.404063 1 C px 22 0.311257 3 H s + 23 0.262416 3 H s 11 0.215609 1 C px + 24 -0.203563 4 H s 25 -0.171621 4 H s + + Vector 14 Occ=0.000000D+00 E= 6.196736D-01 Symmetry=e' + MO Center= -1.4D-02, -1.5D-01, -1.3D-31, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.602625 1 C px 3 -0.863234 1 C px + 8 0.750156 1 C py 11 -0.460625 1 C px + 4 -0.404063 1 C py 20 -0.297232 2 H s + 21 -0.250592 2 H s 24 0.241882 4 H s + 12 -0.215609 1 C py 25 0.203927 4 H s + + Vector 15 Occ=0.000000D+00 E= 6.228691D-01 Symmetry=a2" + MO Center= 8.3D-30, 7.8D-29, 3.3D-19, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.391081 1 C pz 5 -1.097696 1 C pz + 13 -0.553286 1 C pz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.034677D+01 Symmetry=a1' + MO Center= 1.0D-20, -1.1D-20, 2.2D-40, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.002128 1 C s + + Vector 2 Occ=1.000000D+00 E=-6.173181D-01 Symmetry=a1' + MO Center= 2.6D-16, 7.8D-18, 3.2D-20, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.395298 1 C s 6 0.337801 1 C s + 1 -0.190433 1 C s 20 0.152813 2 H s + 22 0.152813 3 H s 24 0.152813 4 H s + + Vector 3 Occ=1.000000D+00 E=-3.803868D-01 Symmetry=e' + MO Center= -2.0D-01, -1.8D-01, 8.9D-34, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.302754 1 C px 4 -0.292015 1 C py + 24 -0.263829 4 H s 22 0.258385 3 H s + 25 -0.181007 4 H s 23 0.177273 3 H s + 7 0.150651 1 C px + + Vector 4 Occ=1.000000D+00 E=-3.803868D-01 Symmetry=e' + MO Center= 2.0D-01, 1.8D-01, 1.3D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.302754 1 C py 20 0.301500 2 H s + 3 0.292015 1 C px 21 0.206853 2 H s + 22 -0.155465 3 H s 8 0.150651 1 C py + + Vector 5 Occ=0.000000D+00 E=-9.675899D-02 Symmetry=a2" + MO Center= -9.9D-33, -6.8D-33, -1.9D-20, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.519601 1 C pz 5 0.397079 1 C pz + 9 0.355315 1 C pz + + Vector 6 Occ=0.000000D+00 E=-3.750984D-02 Symmetry=a1' + MO Center= -1.1D-16, -1.4D-16, 1.1D-34, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.591959 1 C s 6 -0.594360 1 C s + 21 -0.211818 2 H s 23 -0.211818 3 H s + 25 -0.211818 4 H s + + Vector 7 Occ=0.000000D+00 E=-1.914043D-02 Symmetry=e' + MO Center= -1.5D-01, -3.5D-02, -2.7D-19, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.083765 1 C py 11 0.601198 1 C px + 21 -0.367007 2 H s 23 0.274531 3 H s + + Vector 8 Occ=0.000000D+00 E=-1.914043D-02 Symmetry=e' + MO Center= 1.5D-01, 3.5D-02, 3.2D-34, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.083765 1 C px 12 -0.601198 1 C py + 25 0.370392 4 H s 23 -0.265282 3 H s + + Vector 9 Occ=0.000000D+00 E= 9.931524D-03 Symmetry=a2" + MO Center= 2.0D-35, 3.0D-36, -1.7D-20, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.075227 1 C pz 9 -0.728893 1 C pz + 5 -0.302236 1 C pz + + Vector 10 Occ=0.000000D+00 E= 1.395018D-01 Symmetry=a1' + MO Center= -3.3D-16, -5.6D-17, 1.9D-32, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.245617 1 C s 21 -1.397998 2 H s + 23 -1.397998 3 H s 25 -1.397998 4 H s + 10 1.070382 1 C s 2 0.270528 1 C s + 20 -0.156717 2 H s 22 -0.156717 3 H s + 24 -0.156717 4 H s + + Vector 11 Occ=0.000000D+00 E= 1.404510D-01 Symmetry=e' + MO Center= -2.0D-01, -2.5D-01, -6.8D-33, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.767719 3 H s 25 -1.672881 4 H s + 8 1.132821 1 C py 7 -1.029582 1 C px + 4 0.282730 1 C py 3 -0.256964 1 C px + 12 0.226893 1 C py 11 -0.206215 1 C px + 22 0.157582 3 H s + + Vector 12 Occ=0.000000D+00 E= 1.404510D-01 Symmetry=e' + MO Center= 2.0D-01, 2.5D-01, 1.7D-32, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.986431 2 H s 7 -1.132821 1 C px + 25 -1.075347 4 H s 8 -1.029582 1 C py + 23 -0.911084 3 H s 3 -0.282730 1 C px + 4 -0.256964 1 C py 11 -0.226893 1 C px + 12 -0.206215 1 C py 20 0.177079 2 H s + + Vector 13 Occ=0.000000D+00 E= 5.993951D-01 Symmetry=e' + MO Center= 1.6D-01, -6.0D-03, 3.0D-18, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.698814 1 C px 3 -0.918289 1 C px + 8 -0.667562 1 C py 11 -0.442105 1 C px + 25 0.379010 4 H s 4 0.360849 1 C py + 24 0.273743 4 H s 23 -0.226628 3 H s + 12 0.173728 1 C py 22 -0.163684 3 H s + + Vector 14 Occ=0.000000D+00 E= 5.993951D-01 Symmetry=e' + MO Center= -1.6D-01, 6.0D-03, -8.5D-33, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.698814 1 C py 4 -0.918289 1 C py + 7 0.667562 1 C px 12 -0.442105 1 C py + 3 -0.360849 1 C px 21 -0.349665 2 H s + 23 0.306799 3 H s 20 -0.252548 2 H s + 22 0.221588 3 H s 11 -0.173728 1 C px + + Vector 15 Occ=0.000000D+00 E= 7.468274D-01 Symmetry=a2" + MO Center= -2.1D-17, -1.8D-17, -8.4D-19, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.304925 1 C pz 5 -1.156002 1 C pz + 13 -0.460958 1 C pz + + + 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 0.998 0.966 0.966 0.929 0.998 0.708 0.708 0.926 0.995 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 19 17 18 20 + overlap 0.996 0.996 0.725 0.725 0.993 0.971 0.966 0.930 0.930 0.777 + + + alpha 21 22 23 24 25 + beta 21 24 23 22 25 + overlap 0.777 0.992 0.985 0.985 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7571 (Exact = 0.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 6.269658297302 0.000000000000 0.000000000000 + 0.000000000000 6.269658297302 0.000000000000 + 0.000000000000 0.000000000000 12.539316594605 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -4.000000 9.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -5.365375 -6.081756 -5.504598 6.220979 + 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 -5.365375 -6.081756 -5.504598 6.220979 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -7.014139 -4.943861 -2.070278 0.000000 + + + Task times cpu: 1.6s wall: 2.3s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 306 306 4394 1233 2667 0 0 0 +number of processes/call 1.46e+00 1.21e+00 1.22e+00 0.00e+00 0.00e+00 +bytes total: 3.55e+06 9.82e+05 1.90e+06 0.00e+00 0.00e+00 0.00e+00 +bytes remote: 1.55e+06 2.44e+05 8.75e+05 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 187416 bytes + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 23 51 + current total bytes 0 0 + maximum total bytes 1194184 22511456 + maximum total K-bytes 1195 22512 + maximum total M-bytes 2 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. 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: 1.6s wall: 3.6s