diff --git a/QA/tests/h2o_cg_to_diag/h2o_cg_to_diag.nw b/QA/tests/h2o_cg_to_diag/h2o_cg_to_diag.nw new file mode 100644 index 0000000000..7b778c6edd --- /dev/null +++ b/QA/tests/h2o_cg_to_diag/h2o_cg_to_diag.nw @@ -0,0 +1,23 @@ +echo +start h2o_cg_to_diag + +memory global 40 mb stack 23 mb heap 5 mb + +geometry units au + O 0 0 0 + H 0 1.430 -1.107 + H 0 -1.430 -1.107 +end + + +basis + O library 6-31g* + H library 6-31g* +end + +dft + cgmin + iterations 5 + convergence nr 0.0 +end +task dft diff --git a/QA/tests/h2o_cg_to_diag/h2o_cg_to_diag.out b/QA/tests/h2o_cg_to_diag/h2o_cg_to_diag.out new file mode 100644 index 0000000000..e4386f6136 --- /dev/null +++ b/QA/tests/h2o_cg_to_diag/h2o_cg_to_diag.out @@ -0,0 +1,796 @@ + argument 1 = h2o_cg_to_diag.nw + + + +============================== echo of input deck ============================== +echo +start h2o_cg_to_diag + +memory global 40 mb stack 23 mb heap 5 mb + +geometry units au + O 0 0 0 + H 0 1.430 -1.107 + H 0 -1.430 -1.107 +end + + +basis + O library 6-31g* + H library 6-31g* +end + +dft + cgmin + iterations 5 + convergence nr 0.0 +end +task dft +================================================================================ + + + + + + + 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 = orion + program = ../../../bin/LINUX64/nwchem + date = Wed Jan 12 11:08:58 2011 + + compiled = Wed_Jan_12_10:20:28_2011 + source = /home/niri/nwchem/nwchem + nwchem branch = Development + input = h2o_cg_to_diag.nw + prefix = h2o_cg_to_diag. + data base = ./h2o_cg_to_diag.db + status = startup + nproc = 4 + time left = -1s + + + + Memory information + ------------------ + + heap = 655361 doubles = 5.0 Mbytes + stack = 3014657 doubles = 23.0 Mbytes + global = 5242880 doubles = 40.0 Mbytes (distinct from heap & stack) + total = 8912898 doubles = 68.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + C2V symmetry detected + + ------ + auto-z + ------ + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.22140000 + 2 H 1.0000 -1.43000000 0.00000000 -0.88560000 + 3 H 1.0000 1.43000000 0.00000000 -0.88560000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.1971984402 + + 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 0.95697 + 2 Stretch 1 3 0.95697 + 3 Bend 2 1 3 104.51124 + + + XYZ format geometry + ------------------- + 3 + geometry + O 0.00000000 0.00000000 0.11715984 + H -0.75672347 0.00000000 -0.46863937 + H 0.75672347 0.00000000 -0.46863937 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | a.u. + ------------------------------------------------------------------------------ + 2 H | 1 O | 1.80841 | 1.80841 + 3 H | 1 O | 1.80841 | 1.80841 + ------------------------------------------------------------------------------ + number of included internuclear distances: 2 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 O | 3 H | 104.51 + ------------------------------------------------------------------------------ + number of included internuclear angles: 1 + ============================================================================== + + + + library name resolved from: environment + library file name is: + + Basis "ao basis" -> "" (cartesian) + ----- + 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" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31g* 6 15 3s2p1d + H 6-31g* 2 2 2s + + + + NWChem DFT Module + ----------------- + + + 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: 5 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + 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 5.0 434 + H 0.35 45 6.0 434 + 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 5 iters 5 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: -75.75081731 + + Non-variational initial energy + ------------------------------ + + Total energy = -75.919952 + 1-e energy = -121.737767 + 2-e energy = 36.620616 + HOMO = -0.470482 + LUMO = 0.114886 + + + 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 b1 9 a1 10 b2 + 11 a1 12 b1 13 a1 14 a1 15 a2 + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 5.000E-04 + Maximum no. of iterations : 5 + Final Fock-matrix accuracy: 1.000E-07 + + PCG initial level shift : 5.000 + PCG change shift at maxg : 0.500 + PCG final level shift : 0.000 + NR initial level shift : 0.000 + NR change shift at maxg : 0.000 + NR final level shift : 0.000 + NR enabled at maxg : 0.000 + ---------------------------------------------- + + + #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_cg_to_diag.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 50970 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./h2o_cg_to_diag.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 5 Max. recs in file = 271825 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.8064262139 1.07D+00 6.05D-01 0.1 + 2 -75.8405594074 2.41D-01 1.14D-01 0.1 + 3 -75.8440118843 1.13D-01 7.58D-02 0.1 + 4 -75.8443201145 1.87D-02 1.30D-02 0.1 + 5 -75.8443287761 8.00D-03 5.62D-03 0.1 + + Calculation failed to converge + ------------------------------ + + + + Total DFT energy = -75.844328776105 + One electron energy = -123.067053352852 + Coulomb energy = 46.795391068836 + Exchange-Corr. energy = -8.769864932287 + Nuclear repulsion energy = 9.197198440198 + + Numeric. integr. density = 10.000001227029 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 2 Occ=2.000000D+00 E=-9.036984D-01 Symmetry=a1 + MO Center= 6.1D-16, 4.5D-17, -1.1D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.456843 1 O s 6 0.434005 1 O s + 1 -0.208994 1 O s + + Vector 3 Occ=2.000000D+00 E=-4.679405D-01 Symmetry=b1 + MO Center= -5.1D-16, 5.8D-35, -1.0D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.523271 1 O px 7 0.267215 1 O px + 16 -0.232749 2 H s 18 0.232749 3 H s + + Vector 4 Occ=2.000000D+00 E=-3.109286D-01 Symmetry=a1 + MO Center= -5.4D-17, -2.1D-17, 2.2D-01, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.551687 1 O pz 6 0.421944 1 O s + 9 0.377032 1 O pz 2 0.180043 1 O s + + Vector 5 Occ=2.000000D+00 E=-2.313966D-01 Symmetry=b2 + MO Center= 1.5D-17, -7.2D-17, 9.5D-02, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.639649 1 O py 8 0.511283 1 O py + + Vector 6 Occ=0.000000D+00 E= 4.295807D-02 Symmetry=a1 + MO Center= 0.0D+00, 8.0D-17, -6.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.225167 1 O s 17 -0.958199 2 H s + 19 -0.958199 3 H s 9 -0.450794 1 O pz + 5 -0.290368 1 O pz + + Vector 7 Occ=0.000000D+00 E= 1.267204D-01 Symmetry=b1 + MO Center= 1.0D-15, 1.7D-17, -5.5D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.267407 3 H s 17 -1.267407 2 H s + 7 -0.737443 1 O px 3 -0.434872 1 O px + + Vector 8 Occ=0.000000D+00 E= 7.441091D-01 Symmetry=b1 + MO Center= 1.6D-15, -4.5D-17, -1.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.836529 3 H s 16 -0.836529 2 H s + 19 -0.637567 3 H s 17 0.637567 2 H s + 7 -0.461138 1 O px 12 -0.354848 1 O dxz + 3 -0.153263 1 O px + + Vector 9 Occ=0.000000D+00 E= 8.117674D-01 Symmetry=a1 + MO Center= 1.9D-16, 2.1D-16, 1.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.873182 1 O pz 9 -0.703731 1 O pz + 18 0.468556 3 H s 16 0.468556 2 H s + 19 -0.396179 3 H s 17 -0.396179 2 H s + 6 -0.301613 1 O s 10 0.191642 1 O dxx + 2 0.153906 1 O s + + Vector 10 Occ=0.000000D+00 E= 8.282445D-01 Symmetry=b2 + MO Center= -3.2D-17, -4.8D-16, 1.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.035992 1 O py 4 -0.962724 1 O py + + Vector 11 Occ=0.000000D+00 E= 8.535523D-01 Symmetry=a1 + MO Center= 2.2D-15, 1.3D-16, -9.5D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.203870 1 O s 2 -0.773848 1 O s + 16 0.716160 2 H s 18 0.716160 3 H s + 9 0.658948 1 O pz 19 -0.527061 3 H s + 17 -0.527061 2 H s 13 -0.334884 1 O dyy + 5 -0.265970 1 O pz 15 -0.238929 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 9.990102D-01 Symmetry=b1 + MO Center= -3.8D-15, 1.5D-31, 7.5D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.654962 1 O px 17 0.986406 2 H s + 19 -0.986406 3 H s 3 -0.982174 1 O px + + Vector 13 Occ=0.000000D+00 E= 1.136506D+00 Symmetry=a1 + MO Center= -7.1D-16, 8.7D-17, -3.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.688592 1 O s 2 -1.498813 1 O s + 9 -1.063455 1 O pz 17 -0.813583 2 H s + 19 -0.813583 3 H s 10 -0.662807 1 O dxx + 15 -0.387465 1 O dzz 5 0.363625 1 O pz + 18 -0.330665 3 H s 16 -0.330665 2 H s + + Vector 14 Occ=0.000000D+00 E= 1.658729D+00 Symmetry=a1 + MO Center= 9.1D-18, -8.2D-18, 1.7D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.010099 1 O dzz 10 -0.579862 1 O dxx + 13 -0.358459 1 O dyy 6 -0.280340 1 O s + 9 0.155786 1 O pz + + Vector 15 Occ=0.000000D+00 E= 1.673262D+00 Symmetry=a2 + MO Center= 2.1D-16, 3.5D-17, 1.2D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 1 O dxy + + + Parallel integral file used 4 records with 0 large values + + + 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 b1 9 a1 10 b2 + 11 a1 12 b1 13 a1 14 a1 15 a2 + + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 + + #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./h2o_cg_to_diag.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 50968 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.52 522729 + Stack Space remaining (MW): 3.01 3014440 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -75.8443287761 -8.50D+01 1.29D-04 3.20D-05 0.1 + d= 0,ls=0.0,diis 2 -75.8443293136 -5.38D-07 1.33D-04 1.04D-05 0.2 + d= 0,ls=0.0,diis 3 -75.8443296326 -3.19D-07 6.60D-05 6.66D-06 0.2 + d= 0,ls=0.0,diis 4 -75.8443302112 -5.79D-07 4.83D-06 3.00D-08 0.2 + + + Total DFT energy = -75.844330211224 + One electron energy = -123.070893284829 + Coulomb energy = 46.799808751952 + Exchange-Corr. energy = -8.770444118544 + Nuclear repulsion energy = 9.197198440198 + + Numeric. integr. density = 10.000001227727 + + Total iterative time = 0.0s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.859871D+01 Symmetry=a1 + MO Center= 7.9D-19, 2.8D-20, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 -0.990631 1 O s + + Vector 2 Occ=2.000000D+00 E=-9.033309D-01 Symmetry=a1 + MO Center= -1.9D-17, -1.7D-17, -1.1D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.457205 1 O s 6 -0.433898 1 O s + 1 0.209042 1 O s + + Vector 3 Occ=2.000000D+00 E=-4.677018D-01 Symmetry=b1 + MO Center= 2.8D-17, -9.4D-34, -1.0D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -0.523375 1 O px 7 -0.267060 1 O px + 16 0.232649 2 H s 18 -0.232649 3 H s + + Vector 4 Occ=2.000000D+00 E=-3.107482D-01 Symmetry=a1 + MO Center= 3.5D-18, -5.9D-33, 2.2D-01, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.551698 1 O pz 6 0.422045 1 O s + 9 0.377061 1 O pz 2 0.179889 1 O s + + Vector 5 Occ=2.000000D+00 E=-2.310770D-01 Symmetry=b2 + MO Center= -2.3D-17, -4.9D-17, 9.5D-02, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.639676 1 O py 8 0.511249 1 O py + + Vector 6 Occ=0.000000D+00 E= 4.307031D-02 Symmetry=a1 + MO Center= -1.1D-15, 3.1D-17, -6.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.225275 1 O s 17 -0.958356 2 H s + 19 -0.958356 3 H s 9 -0.450994 1 O pz + 5 -0.290189 1 O pz + + Vector 7 Occ=0.000000D+00 E= 1.268020D-01 Symmetry=b1 + MO Center= 5.6D-16, 2.0D-18, -5.5D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.267589 2 H s 19 -1.267589 3 H s + 7 0.737671 1 O px 3 0.434737 1 O px + + Vector 8 Occ=0.000000D+00 E= 7.441786D-01 Symmetry=b1 + MO Center= 2.4D-15, -8.0D-18, -1.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.836553 3 H s 16 0.836553 2 H s + 19 0.637354 3 H s 17 -0.637354 2 H s + 7 0.461444 1 O px 12 0.354793 1 O dxz + 3 0.153149 1 O px + + Vector 9 Occ=0.000000D+00 E= 8.119739D-01 Symmetry=a1 + MO Center= -1.6D-15, 4.9D-18, 1.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.873241 1 O pz 9 0.703773 1 O pz + 16 -0.468291 2 H s 18 -0.468291 3 H s + 17 0.395485 2 H s 19 0.395485 3 H s + 6 0.303452 1 O s 10 -0.191800 1 O dxx + 2 -0.154832 1 O s + + Vector 10 Occ=0.000000D+00 E= 8.285011D-01 Symmetry=b2 + MO Center= 5.4D-17, 5.0D-16, 1.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.036006 1 O py 4 -0.962706 1 O py + + Vector 11 Occ=0.000000D+00 E= 8.536396D-01 Symmetry=a1 + MO Center= -6.5D-16, -4.7D-16, -9.5D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.203933 1 O s 2 -0.773781 1 O s + 16 0.716488 2 H s 18 0.716488 3 H s + 9 0.658443 1 O pz 17 -0.527298 2 H s + 19 -0.527298 3 H s 13 -0.334911 1 O dyy + 5 -0.265502 1 O pz 15 -0.238904 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 9.992139D-01 Symmetry=b1 + MO Center= -6.9D-16, 8.8D-17, 7.5D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.654836 1 O px 17 -0.986282 2 H s + 19 0.986282 3 H s 3 0.982195 1 O px + + Vector 13 Occ=0.000000D+00 E= 1.136702D+00 Symmetry=a1 + MO Center= 1.5D-15, -1.4D-17, -3.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.688576 1 O s 2 -1.498679 1 O s + 9 -1.063688 1 O pz 19 -0.813591 3 H s + 17 -0.813591 2 H s 10 -0.662793 1 O dxx + 15 -0.387511 1 O dzz 5 0.363886 1 O pz + 18 -0.330566 3 H s 16 -0.330566 2 H s + + Vector 14 Occ=0.000000D+00 E= 1.658910D+00 Symmetry=a1 + MO Center= 5.6D-17, 3.5D-17, 1.7D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -1.010085 1 O dzz 10 0.579929 1 O dxx + 13 0.358379 1 O dyy 6 0.280323 1 O s + 9 -0.155856 1 O pz + + Vector 15 Occ=0.000000D+00 E= 1.673458D+00 Symmetry=a2 + MO Center= 2.5D-16, -1.3D-16, 1.2D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 -1.732051 1 O dxy + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.09751021 + + moments of inertia (a.u.) + ------------------ + 2.193637940261 0.000000000000 0.000000000000 + 0.000000000000 6.315440625261 0.000000000000 + 0.000000000000 0.000000000000 4.121802685000 + + 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 -0.836387 -0.418194 -0.418194 0.000000 + + 2 2 0 0 -3.178111 -3.633955 -3.633955 4.089800 + 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 -5.383468 -2.691734 -2.691734 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.494250 -3.227484 -3.227484 1.960718 + + + Parallel integral file used 4 records with 0 large values + + + Task times cpu: 0.1s wall: 2.0s + + + 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: 340 340 2517 826 2056 0 0 0 +number of processes/call 1.44e+00 1.26e+00 1.14e+00 0.00e+00 0.00e+00 +bytes total: 1.68e+06 6.12e+05 7.24e+05 0.00e+00 0.00e+00 0.00e+00 +bytes remote: 4.27e+05 8.31e+04 2.20e+05 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 66440 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 50 + current total bytes 0 0 + maximum total bytes 1552424 22509584 + maximum total K-bytes 1553 22510 + 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, 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: 0.2s wall: 2.3s