From 8a4f0cfca334529bcd770c7d158a5e8f242ac25a Mon Sep 17 00:00:00 2001 From: Edoardo Apra Date: Wed, 13 Sep 2017 21:24:31 +0000 Subject: [PATCH] hessian restart --- QA/tests/dft_hess_rest/dft_hess_rest.nw | 31 +- QA/tests/dft_hess_rest/dft_hess_rest.out | 7635 +------------------- QA/tests/dft_hess_start/dft_hess_start.nw | 19 + QA/tests/dft_hess_start/dft_hess_start.out | 996 +++ 4 files changed, 1312 insertions(+), 7369 deletions(-) create mode 100644 QA/tests/dft_hess_start/dft_hess_start.nw create mode 100644 QA/tests/dft_hess_start/dft_hess_start.out diff --git a/QA/tests/dft_hess_rest/dft_hess_rest.nw b/QA/tests/dft_hess_rest/dft_hess_rest.nw index f335d8257b..407edab769 100644 --- a/QA/tests/dft_hess_rest/dft_hess_rest.nw +++ b/QA/tests/dft_hess_rest/dft_hess_rest.nw @@ -1,34 +1,5 @@ echo -start rest - -geometry units au - O 0.00000000 0.00000000 0.22170860 - H 0.00000000 1.43758081 -0.88575430 - H 0.00000000 -1.43758081 -0.88575430 -end - -basis - * library 6-31g -end - -task dft optimize +restart rest task dft freq - -dft - noscf -end - -hessian - cphf_restart -end - -task dft freq - -geometry - he 0 0 0 - he 0 0 1.9 -end - -task dft optimize \ No newline at end of file diff --git a/QA/tests/dft_hess_rest/dft_hess_rest.out b/QA/tests/dft_hess_rest/dft_hess_rest.out index 07279e43ee..70d665d756 100644 --- a/QA/tests/dft_hess_rest/dft_hess_rest.out +++ b/QA/tests/dft_hess_rest/dft_hess_rest.out @@ -1,43 +1,15 @@ - argument 1 = /home/edo/park/nwchem/QA/tests/dft_hess_rest/dft_hess_rest.nw - NWChem w/ OpenMP: maximum threads = 2 + argument 1 = /home/edo/park/nwchem-6.8/QA/tests/dft_hess_rest/dft_hess_rest.nw ============================== echo of input deck ============================== echo -start rest +restart rest -geometry units au - O 0.00000000 0.00000000 0.22170860 - H 0.00000000 1.43758081 -0.88575430 - H 0.00000000 -1.43758081 -0.88575430 -end - -basis - * library 6-31g -end - -task dft optimize +permanent_dir /tmp task dft freq - -dft - noscf -end - -hessian - cphf_restart -end - -task dft freq - -geometry - he 0 0 0 - he 0 0 1.9 -end - -task dft optimize ================================================================================ @@ -45,7 +17,7 @@ task dft optimize - Northwest Computational Chemistry Package (NWChem) 6.6 + Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ @@ -53,7 +25,7 @@ task dft optimize Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2015 + Copyright (c) 1994-2017 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -79,19 +51,19 @@ task dft optimize --------------- hostname = lagrange - program = /home/edo/park/nwchem/bin/LINUX64/nwchem - date = Fri May 5 13:53:38 2017 + program = /home/edo/park/nwchem-6.8/bin/LINUX64/nwchem + date = Wed Sep 13 14:10:55 2017 - compiled = Fri_May_05_13:53:33_2017 - source = /home/edo/park/nwchem - nwchem branch = Development - nwchem revision = 28610 - ga revision = 10742 - input = /home/edo/park/nwchem/QA/tests/dft_hess_rest/dft_hess_rest.nw + compiled = Wed_Sep_13_11:12:04_2017 + source = /home/edo/park/nwchem-6.8 + nwchem branch = 6.8 + nwchem revision = 29434 + ga revision = N/A + input = /home/edo/park/nwchem-6.8/QA/tests/dft_hess_rest/dft_hess_rest.nw prefix = rest. - data base = ./rest.db - status = startup - nproc = 1 + data base = /tmp/rest.db + status = restart + nproc = 3 time left = -1s @@ -99,10 +71,10 @@ task dft optimize Memory information ------------------ - heap = 13107194 doubles = 100.0 Mbytes - stack = 13107199 doubles = 100.0 Mbytes + heap = 13107200 doubles = 100.0 Mbytes + stack = 13107197 doubles = 100.0 Mbytes global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428793 doubles = 400.0 Mbytes + total = 52428797 doubles = 400.0 Mbytes verify = yes hardfail = no @@ -110,3454 +82,41 @@ task dft optimize Directory information --------------------- - 0 permanent = . + 0 permanent = /tmp 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 0.22149258 - 2 H 1.0000 -1.43758081 0.00000000 -0.88597032 - 3 H 1.0000 1.43758081 0.00000000 -0.88597032 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 9.1647222334 - - 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 0.96029 - 2 Stretch 1 3 0.96029 - 3 Bend 2 1 3 104.78116 - - - XYZ format geometry - ------------------- - 3 - geometry - O 0.00000000 0.00000000 0.11720883 - H -0.76073506 0.00000000 -0.46883534 - H 0.76073506 0.00000000 -0.46883534 - - ============================================================================== - internuclear distances - ------------------------------------------------------------------------------ - center one | center two | atomic units | a.u. - ------------------------------------------------------------------------------ - 2 H | 1 O | 1.81469 | 1.81469 - 3 H | 1 O | 1.81469 | 1.81469 - ------------------------------------------------------------------------------ - number of included internuclear distances: 2 - ============================================================================== - - - - ============================================================================== - internuclear angles - ------------------------------------------------------------------------------ - center 1 | center 2 | center 3 | degrees - ------------------------------------------------------------------------------ - 2 H | 1 O | 3 H | 104.78 - ------------------------------------------------------------------------------ - number of included internuclear angles: 1 - ============================================================================== - - - - - - Summary of "ao basis" -> "" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - * 6-31g on all atoms - - - - - NWChem Geometry Optimization - ---------------------------- - - - maximum gradient threshold (gmax) = 0.000450 - rms gradient threshold (grms) = 0.000300 - maximum cartesian step threshold (xmax) = 0.001800 - rms cartesian step threshold (xrms) = 0.001200 - fixed trust radius (trust) = 0.300000 - maximum step size to saddle (sadstp) = 0.100000 - energy precision (eprec) = 5.0D-06 - maximum number of steps (nptopt) = 20 - initial hessian option (inhess) = 0 - line search option (linopt) = 1 - hessian update option (modupd) = 1 - saddle point option (modsad) = 0 - initial eigen-mode to follow (moddir) = 0 - initial variable to follow (vardir) = 0 - follow first negative mode (firstneg) = T - apply conjugacy (opcg) = F - source of zmatrix = autoz - - - ------------------- - Energy Minimization - ------------------- - - - Names of Z-matrix variables - 1 2 3 - - Variables with the same non-blank name are constrained to be equal - - - Using diagonal initial Hessian - Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 - - -------- - Step 0 - -------- - - - Geometry "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 0.22149258 - 2 H 1.0000 -1.43758081 0.00000000 -0.88597032 - 3 H 1.0000 1.43758081 0.00000000 -0.88597032 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 9.1647222334 - - 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 - - - NWChem DFT Module - ----------------- - - - Basis "ao 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 - - 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 - ---------------- ------------------------------ ------ --------------------- - O 6-31g 5 9 3s2p - H 6-31g 2 2 2s - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31g 5 9 3s2p - H 6-31g 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1 7 - a2 0 - b1 4 - b2 2 - - 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: 30 - AO basis - number of functions: 13 - number of shells: 9 - 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 30 iters 30 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 = -75.913195 - 1-e energy = -121.685642 - 2-e energy = 36.607725 - HOMO = -0.468087 - LUMO = 0.115430 - - - 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 b2 10 a1 - 11 a1 12 b1 13 a1 - - Time after variat. SCF: 0.0 - Time prior to 1st pass: 0.0 - - #quartets = 6.670D+02 #integrals = 1.513D+03 #direct = 0.0% #cached =100.0% - - - Integral file = ./rest.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 275735 - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = ./rest.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 1470460 - - nelec 10.0000000000000 - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.78 12778186 - Stack Space remaining (MW): 13.11 13106972 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -75.7797144130 -8.49D+01 6.93D-02 4.36D-01 0.1 - nelec 10.0000000000000 - d= 0,ls=0.0,diis 2 -75.7408135744 3.89D-02 4.26D-02 8.21D-01 0.1 - nelec 10.0000000000000 - d= 0,ls=0.0,diis 3 -75.8160874740 -7.53D-02 5.06D-03 2.44D-02 0.1 - nelec 10.0000000000000 - d= 0,ls=0.0,diis 4 -75.8182630297 -2.18D-03 5.93D-04 6.87D-05 0.2 - nelec 10.0000000000000 - d= 0,ls=0.0,diis 5 -75.8182726276 -9.60D-06 1.33D-05 1.25D-07 0.2 - nelec 10.0000000000000 - Resetting Diis - d= 0,ls=0.0,diis 6 -75.8182726412 -1.36D-08 1.55D-06 2.49D-09 0.2 - - - Total DFT energy = -75.818272641204 - One electron energy = -122.953086020791 - Coulomb energy = 46.747084541507 - Exchange-Corr. energy = -8.776993395340 - Nuclear repulsion energy = 9.164722233420 - - Numeric. integr. density = 10.000001511822 - - Total iterative time = 0.1s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1 3.0 3.0 - a2 0.0 0.0 - b1 1.0 1.0 - b2 1.0 1.0 - - xlm distr 1 78 1 13 - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.859014D+01 Symmetry=a1 - MO Center= -3.8D-19, -1.7D-29, 1.2D-01, r^2= 1.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.994151 1 O s 2 0.033348 1 O s - - Vector 2 Occ=2.000000D+00 E=-9.203753D-01 Symmetry=a1 - MO Center= 4.6D-17, 2.5D-17, -1.3D-01, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.450928 1 O s 6 0.448589 1 O s - 1 -0.208858 1 O s 5 -0.168656 1 O pz - 10 0.151095 2 H s 12 0.151095 3 H s - 9 -0.078232 1 O pz - - Vector 3 Occ=2.000000D+00 E=-4.763236D-01 Symmetry=b1 - MO Center= -2.6D-17, 5.0D-51, -1.1D-01, r^2= 8.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.521261 1 O px 10 -0.260347 2 H s - 12 0.260347 3 H s 7 0.234934 1 O px - 11 -0.153759 2 H s 13 0.153759 3 H s - - Vector 4 Occ=2.000000D+00 E=-2.928078D-01 Symmetry=a1 - MO Center= -1.4D-18, 2.2D-33, 2.6D-01, r^2= 6.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.541140 1 O pz 6 0.388905 1 O s - 9 0.379154 1 O pz 2 0.205675 1 O s - 10 -0.132575 2 H s 12 -0.132575 3 H s - 11 -0.106593 2 H s 13 -0.106593 3 H s - 1 -0.095861 1 O s - - Vector 5 Occ=2.000000D+00 E=-2.300081D-01 Symmetry=b2 - MO Center= -4.7D-32, -7.2D-17, 1.2D-01, r^2= 6.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.641292 1 O py 8 0.510355 1 O py - - Vector 6 Occ=0.000000D+00 E= 3.271934D-02 Symmetry=a1 - MO Center= 7.8D-17, 7.0D-17, -5.9D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.063004 1 O s 11 -0.920337 2 H s - 13 -0.920337 3 H s 9 -0.424113 1 O pz - 5 -0.306891 1 O pz 2 0.173394 1 O s - 10 -0.107129 2 H s 12 -0.107129 3 H s - 1 -0.090851 1 O s - - Vector 7 Occ=0.000000D+00 E= 1.205307D-01 Symmetry=b1 - MO Center= -3.9D-16, 5.7D-33, -5.4D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.251559 2 H s 13 -1.251559 3 H s - 7 0.727300 1 O px 3 0.443338 1 O px - 10 0.115095 2 H s 12 -0.115095 3 H s - - Vector 8 Occ=0.000000D+00 E= 7.782298D-01 Symmetry=b1 - MO Center= 9.1D-17, 1.4D-33, -2.1D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.974705 2 H s 12 -0.974705 3 H s - 11 -0.692292 2 H s 13 0.692292 3 H s - 7 0.508805 1 O px 3 0.189801 1 O px - - Vector 9 Occ=0.000000D+00 E= 8.202214D-01 Symmetry=a1 - MO Center= 1.3D-16, -2.0D-18, -4.7D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.852653 1 O pz 9 -0.672245 1 O pz - 10 0.595357 2 H s 12 0.595357 3 H s - 11 -0.582024 2 H s 13 -0.582024 3 H s - 6 0.299846 1 O s 2 -0.116075 1 O s - - Vector 10 Occ=0.000000D+00 E= 8.276940D-01 Symmetry=b2 - MO Center= 7.8D-37, 1.8D-20, 1.2D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.037103 1 O py 4 0.961661 1 O py - - Vector 11 Occ=0.000000D+00 E= 9.093112D-01 Symmetry=a1 - MO Center= -7.4D-17, -6.0D-18, -2.0D-02, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.029379 1 O pz 10 0.786228 2 H s - 12 0.786228 3 H s 2 -0.493402 1 O s - 5 -0.452957 1 O pz 11 -0.270400 2 H s - 13 -0.270400 3 H s 6 0.119119 1 O s - 1 0.084713 1 O s - - Vector 12 Occ=0.000000D+00 E= 9.987829D-01 Symmetry=b1 - MO Center= -3.5D-16, -7.3D-32, 1.1D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.687145 1 O px 3 -0.972822 1 O px - 11 0.952949 2 H s 13 -0.952949 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.360731D+00 Symmetry=a1 - MO Center= 4.9D-16, -1.5D-17, -2.2D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.778755 1 O s 2 -1.670313 1 O s - 9 -0.856427 1 O pz 11 -0.629293 2 H s - 13 -0.629293 3 H s 10 -0.475293 2 H s - 12 -0.475293 3 H s 5 0.164056 1 O pz - 1 0.056644 1 O s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.09755098 - - moments of inertia (a.u.) - ------------------ - 2.195472894748 0.000000000000 0.000000000000 - 0.000000000000 6.361092959168 0.000000000000 - 0.000000000000 0.000000000000 4.165620064420 - - 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 -0.992159 -0.496080 -0.496080 0.000000 - - 2 2 0 0 -3.193823 -3.663550 -3.663550 4.133277 - 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 -5.380164 -2.690082 -2.690082 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.611267 -3.286813 -3.286813 1.962359 - - - Parallel integral file used 1 records with 0 large values - - - 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: 30 - AO basis - number of functions: 13 - number of shells: 9 - 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 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - BBBB bgj_rtdb 0 - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.221493 0.000000 0.000000 -0.018800 - 2 H -1.437581 0.000000 -0.885970 0.025516 0.000000 0.009400 - 3 H 1.437581 0.000000 -0.885970 -0.025516 0.000000 0.009400 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.03 | - ---------------------------------------- - | WALL | 0.00 | 0.01 | - ---------------------------------------- - -@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime -@ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -75.81827264 0.0D+00 0.02595 0.02166 0.00000 0.00000 0.2 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.96029 -0.02595 - 2 Stretch 1 3 0.96029 -0.02595 - 3 Bend 2 1 3 104.78116 -0.00780 - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31g 5 9 3s2p - H 6-31g 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1 7 - a2 0 - b1 4 - b2 2 - - 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: 30 - AO basis - number of functions: 13 - number of shells: 9 - 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 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 a1 5 b2 - 6 a1 7 b1 8 b1 9 a1 10 b2 - 11 a1 12 b1 13 a1 - - Time after variat. SCF: 0.2 - Time prior to 1st pass: 0.2 - - #quartets = 6.670D+02 #integrals = 1.513D+03 #direct = 0.0% #cached =100.0% - - - Integral file = ./rest.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 275733 - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = ./rest.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 1470460 - - nelec 10.0000000000000 - Resetting Diis - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.78 12778186 - Stack Space remaining (MW): 13.11 13106972 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -75.8187135068 -8.46D+01 5.75D-03 5.90D-03 0.3 - nelec 10.0000000000000 - d= 0,ls=0.0,diis 2 -75.8190789926 -3.65D-04 7.02D-03 4.84D-03 0.3 - nelec 10.0000000000000 - d= 0,ls=0.0,diis 3 -75.8180095409 1.07D-03 4.59D-03 1.66D-02 0.3 - nelec 10.0000000000000 - d= 0,ls=0.0,diis 4 -75.8195190342 -1.51D-03 5.17D-05 4.96D-07 0.3 - nelec 10.0000000000000 - d= 0,ls=0.0,diis 5 -75.8195191133 -7.91D-08 6.09D-06 8.74D-09 0.3 - - - Total DFT energy = -75.819519113336 - One electron energy = -122.336694529201 - Coulomb energy = 46.456116720489 - Exchange-Corr. energy = -8.743162809836 - Nuclear repulsion energy = 8.804221505213 - - Numeric. integr. density = 10.000000692399 - - Total iterative time = 0.1s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1 3.0 3.0 - a2 0.0 0.0 - b1 1.0 1.0 - b2 1.0 1.0 - - xlm distr 1 78 1 13 - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.859294D+01 Symmetry=a1 - MO Center= 4.6D-20, 1.4D-29, 1.1D-01, r^2= 1.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.994165 1 O s 2 0.033158 1 O s - - Vector 2 Occ=2.000000D+00 E=-8.982043D-01 Symmetry=a1 - MO Center= 3.7D-16, 1.3D-17, -1.2D-01, r^2= 5.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.465893 1 O s 2 0.454696 1 O s - 1 -0.210843 1 O s 5 -0.155174 1 O pz - 10 0.140914 2 H s 12 0.140914 3 H s - 9 -0.077969 1 O pz - - Vector 3 Occ=2.000000D+00 E=-4.702583D-01 Symmetry=b1 - MO Center= -4.0D-16, -1.2D-31, -1.1D-01, r^2= 8.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.514140 1 O px 10 -0.255325 2 H s - 12 0.255325 3 H s 7 0.241027 1 O px - 11 -0.155189 2 H s 13 0.155189 3 H s - - Vector 4 Occ=2.000000D+00 E=-2.836518D-01 Symmetry=a1 - MO Center= -7.1D-18, 3.0D-16, 2.4D-01, r^2= 6.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.544564 1 O pz 9 0.388709 1 O pz - 6 0.370949 1 O s 2 0.196686 1 O s - 10 -0.130573 2 H s 12 -0.130573 3 H s - 11 -0.115326 2 H s 13 -0.115326 3 H s - 1 -0.091360 1 O s - - Vector 5 Occ=2.000000D+00 E=-2.252131D-01 Symmetry=b2 - MO Center= -2.7D-31, -3.6D-16, 1.1D-01, r^2= 6.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.641093 1 O py 8 0.510570 1 O py - - Vector 6 Occ=0.000000D+00 E= 2.128416D-02 Symmetry=a1 - MO Center= -1.4D-16, 1.0D-17, -5.4D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.007073 1 O s 11 -0.887430 2 H s - 13 -0.887430 3 H s 9 -0.415577 1 O pz - 5 -0.313286 1 O pz 2 0.177100 1 O s - 10 -0.128427 2 H s 12 -0.128427 3 H s - 1 -0.091860 1 O s - - Vector 7 Occ=0.000000D+00 E= 1.075773D-01 Symmetry=b1 - MO Center= 4.2D-16, 4.3D-33, -5.1D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.167376 2 H s 13 -1.167376 3 H s - 7 0.718821 1 O px 3 0.454058 1 O px - 10 0.121566 2 H s 12 -0.121566 3 H s - - Vector 8 Occ=0.000000D+00 E= 7.803757D-01 Symmetry=a1 - MO Center= 1.1D-14, 2.3D-17, -3.2D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.791974 2 H s 12 0.791974 3 H s - 11 -0.664987 2 H s 13 -0.664987 3 H s - 5 0.638695 1 O pz 9 -0.356372 1 O pz - 6 0.324873 1 O s 2 -0.196902 1 O s - 1 0.036187 1 O s - - Vector 9 Occ=0.000000D+00 E= 7.839317D-01 Symmetry=b1 - MO Center= -1.1D-14, 7.4D-30, -3.1D-01, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.961266 2 H s 12 -0.961266 3 H s - 11 -0.819973 2 H s 13 0.819973 3 H s - 3 0.297669 1 O px 7 0.255177 1 O px - - Vector 10 Occ=0.000000D+00 E= 8.296513D-01 Symmetry=b2 - MO Center= 1.4D-35, 8.9D-22, 1.1D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.036998 1 O py 4 0.961793 1 O py - - Vector 11 Occ=0.000000D+00 E= 8.873219D-01 Symmetry=a1 - MO Center= -7.2D-17, 2.8D-18, 2.0D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.143402 1 O pz 5 -0.716466 1 O pz - 10 0.549868 2 H s 12 0.549868 3 H s - 2 -0.387579 1 O s 11 -0.117515 2 H s - 13 -0.117515 3 H s 1 0.068154 1 O s - 6 0.062432 1 O s - - Vector 12 Occ=0.000000D+00 E= 1.002197D+00 Symmetry=b1 - MO Center= -1.4D-16, -2.4D-33, 2.0D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.743591 1 O px 3 -0.942467 1 O px - 11 0.791402 2 H s 13 -0.791402 3 H s - 10 0.179224 2 H s 12 -0.179224 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.339731D+00 Symmetry=a1 - MO Center= 1.4D-17, 1.2D-17, -2.1D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.636891 1 O s 2 -1.674645 1 O s - 9 -0.750799 1 O pz 11 -0.595784 2 H s - 13 -0.595784 3 H s 10 -0.401436 2 H s - 12 -0.401436 3 H s 5 0.175067 1 O pz - 1 0.064550 1 O s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.08633416 - - moments of inertia (a.u.) - ------------------ - 2.116036901185 0.000000000000 0.000000000000 - 0.000000000000 6.909064972361 0.000000000000 - 0.000000000000 0.000000000000 4.793028071176 - - 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 -0.957742 -0.431692 -0.431692 -0.094358 - - 2 2 0 0 -2.978772 -3.867293 -3.867293 4.755814 - 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 -5.442343 -2.721172 -2.721172 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.687998 -3.290122 -3.290122 1.892247 - - - Parallel integral file used 1 records with 0 large values - - Line search: - step= 1.00 grad=-5.0D-03 hess= 3.7D-03 energy= -75.819519 mode=downhill - new step= 0.67 predicted energy= -75.819935 - - -------- - Step 1 - -------- - - - Geometry "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 0.21301785 - 2 H 1.0000 -1.50710496 0.00000000 -0.88173296 - 3 H 1.0000 1.50710496 0.00000000 -0.88173296 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 8.9212041789 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.0593231075 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 2 - - Symmetry unique atoms - - 1 2 - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31g 5 9 3s2p - H 6-31g 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1 7 - a2 0 - b1 4 - b2 2 - - 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: 30 - AO basis - number of functions: 13 - number of shells: 9 - 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 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 a1 5 b2 - 6 a1 7 b1 8 a1 9 b1 10 b2 - 11 a1 12 b1 13 a1 - - Time after variat. SCF: 0.3 - Time prior to 1st pass: 0.3 - - #quartets = 6.670D+02 #integrals = 1.513D+03 #direct = 0.0% #cached =100.0% - - - Integral file = ./rest.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 275733 - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = ./rest.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 1470460 - - nelec 10.0000000000000 - Resetting Diis - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.78 12778186 - Stack Space remaining (MW): 13.11 13106972 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -75.8198096350 -8.47D+01 1.87D-03 6.23D-04 0.4 - nelec 10.0000000000000 - d= 0,ls=0.0,diis 2 -75.8198442910 -3.47D-05 2.35D-03 5.50D-04 0.4 - nelec 10.0000000000000 - d= 0,ls=0.0,diis 3 -75.8197272657 1.17D-04 1.54D-03 1.83D-03 0.4 - nelec 10.0000000000000 - d= 0,ls=0.0,diis 4 -75.8198940356 -1.67D-04 2.02D-05 7.11D-08 0.4 - nelec 10.0000000000000 - d= 0,ls=0.0,diis 5 -75.8198940467 -1.11D-08 1.72D-06 1.07D-09 0.4 - - - Total DFT energy = -75.819894046714 - One electron energy = -122.537645230137 - Coulomb energy = 46.550688517283 - Exchange-Corr. energy = -8.754141512716 - Nuclear repulsion energy = 8.921204178855 - - Numeric. integr. density = 10.000001620867 - - Total iterative time = 0.1s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1 3.0 3.0 - a2 0.0 0.0 - b1 1.0 1.0 - b2 1.0 1.0 - - xlm distr 1 78 1 13 - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.859207D+01 Symmetry=a1 - MO Center= -8.7D-19, 2.3D-29, 1.1D-01, r^2= 1.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.994161 1 O s 2 0.033222 1 O s - - Vector 2 Occ=2.000000D+00 E=-9.053150D-01 Symmetry=a1 - MO Center= 1.1D-17, 1.6D-17, -1.2D-01, r^2= 5.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.460575 1 O s 2 0.453437 1 O s - 1 -0.210198 1 O s 5 -0.159554 1 O pz - 10 0.144169 2 H s 12 0.144169 3 H s - 9 -0.078279 1 O pz - - Vector 3 Occ=2.000000D+00 E=-4.723699D-01 Symmetry=b1 - MO Center= 1.5D-16, -1.1D-33, -1.1D-01, r^2= 8.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.516493 1 O px 10 -0.257017 2 H s - 12 0.257017 3 H s 7 0.238976 1 O px - 11 -0.154544 2 H s 13 0.154544 3 H s - - Vector 4 Occ=2.000000D+00 E=-2.867129D-01 Symmetry=a1 - MO Center= -8.9D-19, -3.9D-17, 2.4D-01, r^2= 6.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.543443 1 O pz 9 0.385703 1 O pz - 6 0.376699 1 O s 2 0.199686 1 O s - 10 -0.131178 2 H s 12 -0.131178 3 H s - 11 -0.112381 2 H s 13 -0.112381 3 H s - 1 -0.092842 1 O s - - Vector 5 Occ=2.000000D+00 E=-2.268070D-01 Symmetry=b2 - MO Center= -4.6D-32, -2.1D-18, 1.1D-01, r^2= 6.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.641140 1 O py 8 0.510519 1 O py - - Vector 6 Occ=0.000000D+00 E= 2.535281D-02 Symmetry=a1 - MO Center= -7.4D-17, -3.4D-17, -5.6D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.026187 1 O s 11 -0.898883 2 H s - 13 -0.898883 3 H s 9 -0.418891 1 O pz - 5 -0.311358 1 O pz 2 0.175928 1 O s - 10 -0.121245 2 H s 12 -0.121245 3 H s - 1 -0.091572 1 O s - - Vector 7 Occ=0.000000D+00 E= 1.118523D-01 Symmetry=b1 - MO Center= -5.8D-16, -1.3D-31, -5.2D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.194017 2 H s 13 -1.194017 3 H s - 7 0.721688 1 O px 3 0.450566 1 O px - 10 0.119513 2 H s 12 -0.119513 3 H s - - Vector 8 Occ=0.000000D+00 E= 7.825990D-01 Symmetry=b1 - MO Center= 5.0D-15, -4.0D-30, -2.8D-01, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.968449 2 H s 12 -0.968449 3 H s - 11 -0.780093 2 H s 13 0.780093 3 H s - 7 0.342481 1 O px 3 0.261168 1 O px - - Vector 9 Occ=0.000000D+00 E= 7.946759D-01 Symmetry=a1 - MO Center= -5.0D-15, 2.8D-17, -2.5D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.747796 2 H s 12 0.747796 3 H s - 5 0.706975 1 O pz 11 -0.643831 2 H s - 13 -0.643831 3 H s 9 -0.441340 1 O pz - 6 0.315956 1 O s 2 -0.181544 1 O s - 1 0.032460 1 O s - - Vector 10 Occ=0.000000D+00 E= 8.289759D-01 Symmetry=b2 - MO Center= -9.1D-37, -2.5D-23, 1.1D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.037023 1 O py 4 0.961762 1 O py - - Vector 11 Occ=0.000000D+00 E= 8.924663D-01 Symmetry=a1 - MO Center= -2.7D-16, 4.8D-18, 1.5D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.124291 1 O pz 5 -0.651544 1 O pz - 10 0.620383 2 H s 12 0.620383 3 H s - 2 -0.419426 1 O s 11 -0.159359 2 H s - 13 -0.159359 3 H s 6 0.075726 1 O s - 1 0.073490 1 O s - - Vector 12 Occ=0.000000D+00 E= 9.996446D-01 Symmetry=b1 - MO Center= -9.4D-17, 6.7D-33, 1.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.728496 1 O px 3 -0.954009 1 O px - 11 0.847087 2 H s 13 -0.847087 3 H s - 10 0.126129 2 H s 12 -0.126129 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.346813D+00 Symmetry=a1 - MO Center= -5.7D-16, 2.6D-17, -2.1D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.682598 1 O s 2 -1.674176 1 O s - 9 -0.785086 1 O pz 11 -0.606977 2 H s - 13 -0.606977 3 H s 10 -0.424451 2 H s - 12 -0.424451 3 H s 5 0.172845 1 O pz - 1 0.062051 1 O s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.09049892 - - moments of inertia (a.u.) - ------------------ - 2.145360370450 0.000000000000 0.000000000000 - 0.000000000000 6.723637929119 0.000000000000 - 0.000000000000 0.000000000000 4.578277558669 - - 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 -0.969609 -0.455143 -0.455143 -0.059323 - - 2 2 0 0 -3.052557 -3.797644 -3.797644 4.542731 - 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 -5.421813 -2.710907 -2.710907 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.662566 -3.290242 -3.290242 1.917919 - - - Parallel integral file used 1 records with 0 large values - - - 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: 30 - AO basis - number of functions: 13 - number of shells: 9 - 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 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - BBBB bgj_rtdb 0 - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.213018 0.000000 0.000000 0.001819 - 2 H -1.507105 0.000000 -0.881733 -0.000178 0.000000 -0.000909 - 3 H 1.507105 0.000000 -0.881733 0.000178 0.000000 -0.000909 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.02 | - ---------------------------------------- - | WALL | 0.00 | 0.01 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -75.81989405 -1.6D-03 0.00068 0.00066 0.03324 0.06992 0.5 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.98573 0.00068 - 2 Stretch 1 3 0.98573 0.00068 - 3 Bend 2 1 3 108.01120 -0.00062 - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31g 5 9 3s2p - H 6-31g 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1 7 - a2 0 - b1 4 - b2 2 - - 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: 30 - AO basis - number of functions: 13 - number of shells: 9 - 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 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 a1 5 b2 - 6 a1 7 b1 8 b1 9 a1 10 b2 - 11 a1 12 b1 13 a1 - - Time after variat. SCF: 0.5 - Time prior to 1st pass: 0.5 - - #quartets = 6.670D+02 #integrals = 1.513D+03 #direct = 0.0% #cached =100.0% - - - Integral file = ./rest.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 275733 - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = ./rest.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 1470460 - - nelec 10.0000000000000 - Resetting Diis - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.78 12778186 - Stack Space remaining (MW): 13.11 13106972 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -75.8198976229 -8.47D+01 5.14D-04 1.24D-05 0.5 - nelec 10.0000000000000 - d= 0,ls=0.0,diis 2 -75.8198997026 -2.08D-06 3.18D-04 8.82D-06 0.5 - nelec 10.0000000000000 - d= 0,ls=0.0,diis 3 -75.8198977408 1.96D-06 1.97D-04 3.07D-05 0.5 - nelec 10.0000000000000 - d= 0,ls=0.0,diis 4 -75.8199005450 -2.80D-06 3.43D-06 3.54D-09 0.6 - nelec 10.0000000000000 - d= 0,ls=0.0,diis 5 -75.8199005455 -4.62D-10 1.04D-07 6.92D-12 0.6 - - - Total DFT energy = -75.819900545498 - One electron energy = -122.553184635443 - Coulomb energy = 46.559592077194 - Exchange-Corr. energy = -8.755032701409 - Nuclear repulsion energy = 8.928724714160 - - Numeric. integr. density = 10.000001615135 - - Total iterative time = 0.1s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1 3.0 3.0 - a2 0.0 0.0 - b1 1.0 1.0 - b2 1.0 1.0 - - xlm distr 1 78 1 13 - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.859164D+01 Symmetry=a1 - MO Center= -1.7D-18, -5.9D-31, 1.1D-01, r^2= 1.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.994160 1 O s 2 0.033224 1 O s - - Vector 2 Occ=2.000000D+00 E=-9.052406D-01 Symmetry=a1 - MO Center= -2.9D-16, -6.3D-17, -1.2D-01, r^2= 5.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.460440 1 O s 2 0.453530 1 O s - 1 -0.210244 1 O s 5 -0.159215 1 O pz - 10 0.144307 2 H s 12 0.144307 3 H s - 9 -0.077997 1 O pz - - Vector 3 Occ=2.000000D+00 E=-4.732505D-01 Symmetry=b1 - MO Center= 3.4D-16, -2.0D-33, -1.1D-01, r^2= 8.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.516427 1 O px 10 -0.257257 2 H s - 12 0.257257 3 H s 7 0.238453 1 O px - 11 -0.153970 2 H s 13 0.153970 3 H s - - Vector 4 Occ=2.000000D+00 E=-2.859171D-01 Symmetry=a1 - MO Center= -4.7D-17, -1.2D-33, 2.4D-01, r^2= 6.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.544143 1 O pz 9 0.386861 1 O pz - 6 0.375531 1 O s 2 0.199088 1 O s - 10 -0.130554 2 H s 12 -0.130554 3 H s - 11 -0.111815 2 H s 13 -0.111815 3 H s - 1 -0.092552 1 O s - - Vector 5 Occ=2.000000D+00 E=-2.267190D-01 Symmetry=b2 - MO Center= -5.0D-32, 2.6D-17, 1.1D-01, r^2= 6.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.641061 1 O py 8 0.510605 1 O py - - Vector 6 Occ=0.000000D+00 E= 2.571945D-02 Symmetry=a1 - MO Center= -1.3D-16, -3.2D-17, -5.6D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.028847 1 O s 11 -0.899980 2 H s - 13 -0.899980 3 H s 9 -0.417407 1 O pz - 5 -0.310033 1 O pz 2 0.176338 1 O s - 10 -0.121588 2 H s 12 -0.121588 3 H s - 1 -0.091806 1 O s - - Vector 7 Occ=0.000000D+00 E= 1.124025D-01 Symmetry=b1 - MO Center= -2.3D-16, 1.0D-33, -5.2D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.195655 2 H s 13 -1.195655 3 H s - 7 0.722991 1 O px 3 0.450204 1 O px - 10 0.118558 2 H s 12 -0.118558 3 H s - - Vector 8 Occ=0.000000D+00 E= 7.847719D-01 Symmetry=b1 - MO Center= -9.9D-15, -8.3D-30, -2.8D-01, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.969413 2 H s 12 -0.969413 3 H s - 11 -0.777441 2 H s 13 0.777441 3 H s - 7 0.343372 1 O px 3 0.264958 1 O px - - Vector 9 Occ=0.000000D+00 E= 7.947436D-01 Symmetry=a1 - MO Center= 1.0D-14, 1.8D-17, -2.5D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.752825 2 H s 12 0.752825 3 H s - 5 0.701929 1 O pz 11 -0.643605 2 H s - 13 -0.643605 3 H s 9 -0.432608 1 O pz - 6 0.311190 1 O s 2 -0.181940 1 O s - 1 0.032933 1 O s - - Vector 10 Occ=0.000000D+00 E= 8.290876D-01 Symmetry=b2 - MO Center= 2.0D-37, -8.6D-25, 1.1D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.036981 1 O py 4 0.961815 1 O py - - Vector 11 Occ=0.000000D+00 E= 8.912205D-01 Symmetry=a1 - MO Center= -1.3D-16, 3.0D-18, 1.5D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.127981 1 O pz 5 -0.657338 1 O pz - 10 0.615953 2 H s 12 0.615953 3 H s - 2 -0.411760 1 O s 11 -0.153796 2 H s - 13 -0.153796 3 H s 1 0.072922 1 O s - 6 0.064397 1 O s - - Vector 12 Occ=0.000000D+00 E= 1.000415D+00 Symmetry=b1 - MO Center= -3.9D-16, 1.1D-31, 1.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.733486 1 O px 3 -0.953483 1 O px - 11 0.847607 2 H s 13 -0.847607 3 H s - 10 0.129506 2 H s 12 -0.129506 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.345799D+00 Symmetry=a1 - MO Center= 8.3D-16, 4.8D-17, -2.1D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.684514 1 O s 2 -1.676044 1 O s - 9 -0.777692 1 O pz 11 -0.609741 2 H s - 13 -0.609741 3 H s 10 -0.419063 2 H s - 12 -0.419063 3 H s 5 0.170986 1 O pz - 1 0.062414 1 O s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.08703902 - - moments of inertia (a.u.) - ------------------ - 2.120985546234 0.000000000000 0.000000000000 - 0.000000000000 6.713634704809 0.000000000000 - 0.000000000000 0.000000000000 4.592649158575 - - 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 -0.967352 -0.439462 -0.439462 -0.088428 - - 2 2 0 0 -3.039376 -3.798184 -3.798184 4.556991 - 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 -5.420380 -2.710190 -2.710190 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.663498 -3.280030 -3.280030 1.896562 - - - Parallel integral file used 1 records with 0 large values - - Line search: - step= 1.00 grad=-1.0D-05 hess= 4.0D-06 energy= -75.819901 mode=downhill - new step= 1.31 predicted energy= -75.819901 - - -------- - Step 2 - -------- - - - Geometry "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 0.20755799 - 2 H 1.0000 -1.51020327 0.00000000 -0.87900302 - 3 H 1.0000 1.51020327 0.00000000 -0.87900302 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 8.9310833673 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.0975421517 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 2 - - Symmetry unique atoms - - 1 2 - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31g 5 9 3s2p - H 6-31g 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1 7 - a2 0 - b1 4 - b2 2 - - 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: 30 - AO basis - number of functions: 13 - number of shells: 9 - 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 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 a1 5 b2 - 6 a1 7 b1 8 b1 9 a1 10 b2 - 11 a1 12 b1 13 a1 - - Time after variat. SCF: 0.6 - Time prior to 1st pass: 0.6 - - #quartets = 6.670D+02 #integrals = 1.513D+03 #direct = 0.0% #cached =100.0% - - - Integral file = ./rest.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 275733 - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = ./rest.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 1470460 - - nelec 10.0000000000000 - Resetting Diis - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.78 12778186 - Stack Space remaining (MW): 13.11 13106972 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -75.8199006616 -8.48D+01 1.61D-04 1.22D-06 0.6 - nelec 10.0000000000000 - d= 0,ls=0.0,diis 2 -75.8199008658 -2.04D-07 9.93D-05 8.64D-07 0.6 - nelec 10.0000000000000 - d= 0,ls=0.0,diis 3 -75.8199006742 1.92D-07 6.16D-05 3.00D-06 0.6 - nelec 10.0000000000000 - d= 0,ls=0.0,diis 4 -75.8199009482 -2.74D-07 1.08D-06 3.47D-10 0.7 - - - Total DFT energy = -75.819900948236 - One electron energy = -122.558004864802 - Coulomb energy = 46.562326936160 - Exchange-Corr. energy = -8.755306386906 - Nuclear repulsion energy = 8.931083367312 - - Numeric. integr. density = 10.000001622740 - - Total iterative time = 0.1s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1 3.0 3.0 - a2 0.0 0.0 - b1 1.0 1.0 - b2 1.0 1.0 - - xlm distr 1 78 1 13 - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.859150D+01 Symmetry=a1 - MO Center= -1.6D-18, -4.8D-30, 1.1D-01, r^2= 1.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.994160 1 O s 2 0.033225 1 O s - - Vector 2 Occ=2.000000D+00 E=-9.052170D-01 Symmetry=a1 - MO Center= 8.7D-17, -1.0D-17, -1.2D-01, r^2= 5.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.460398 1 O s 2 0.453559 1 O s - 1 -0.210258 1 O s 5 -0.159107 1 O pz - 10 0.144350 2 H s 12 0.144350 3 H s - 9 -0.077908 1 O pz - - Vector 3 Occ=2.000000D+00 E=-4.735256D-01 Symmetry=b1 - MO Center= 2.5D-17, -1.3D-32, -1.1D-01, r^2= 8.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.516407 1 O px 10 -0.257331 2 H s - 12 0.257331 3 H s 7 0.238290 1 O px - 11 -0.153791 2 H s 13 0.153791 3 H s - - Vector 4 Occ=2.000000D+00 E=-2.856683D-01 Symmetry=a1 - MO Center= -1.5D-17, -6.0D-17, 2.4D-01, r^2= 6.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.544362 1 O pz 9 0.387224 1 O pz - 6 0.375163 1 O s 2 0.198900 1 O s - 10 -0.130358 2 H s 12 -0.130358 3 H s - 11 -0.111637 2 H s 13 -0.111637 3 H s - 1 -0.092461 1 O s - - Vector 5 Occ=2.000000D+00 E=-2.266914D-01 Symmetry=b2 - MO Center= 1.8D-33, 5.0D-17, 1.1D-01, r^2= 6.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.641036 1 O py 8 0.510631 1 O py - - Vector 6 Occ=0.000000D+00 E= 2.583390D-02 Symmetry=a1 - MO Center= -2.4D-16, 7.4D-20, -5.6D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.029679 1 O s 11 -0.900322 2 H s - 13 -0.900322 3 H s 9 -0.416941 1 O pz - 5 -0.309618 1 O pz 2 0.176467 1 O s - 10 -0.121696 2 H s 12 -0.121696 3 H s - 1 -0.091879 1 O s - - Vector 7 Occ=0.000000D+00 E= 1.125746D-01 Symmetry=b1 - MO Center= 3.8D-17, 2.1D-32, -5.2D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.196171 2 H s 13 -1.196171 3 H s - 7 0.723398 1 O px 3 0.450089 1 O px - 10 0.118259 2 H s 12 -0.118259 3 H s - - Vector 8 Occ=0.000000D+00 E= 7.854573D-01 Symmetry=b1 - MO Center= 5.3D-17, -5.6D-33, -2.8D-01, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.969714 2 H s 12 -0.969714 3 H s - 11 -0.776622 2 H s 13 0.776622 3 H s - 7 0.343627 1 O px 3 0.266159 1 O px - - Vector 9 Occ=0.000000D+00 E= 7.947607D-01 Symmetry=a1 - MO Center= -1.2D-16, 4.5D-18, -2.5D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.754426 2 H s 12 0.754426 3 H s - 5 0.700303 1 O pz 11 -0.643532 2 H s - 13 -0.643532 3 H s 9 -0.429809 1 O pz - 6 0.309669 1 O s 2 -0.182065 1 O s - 1 0.033084 1 O s - - Vector 10 Occ=0.000000D+00 E= 8.291226D-01 Symmetry=b2 - MO Center= -9.2D-39, 6.7D-23, 1.1D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.036968 1 O py 4 0.961831 1 O py - - Vector 11 Occ=0.000000D+00 E= 8.908309D-01 Symmetry=a1 - MO Center= -4.7D-17, -4.0D-18, 1.4D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.129134 1 O pz 5 -0.659182 1 O pz - 10 0.614509 2 H s 12 0.614509 3 H s - 2 -0.409358 1 O s 11 -0.152023 2 H s - 13 -0.152023 3 H s 1 0.072742 1 O s - 6 0.060859 1 O s - - Vector 12 Occ=0.000000D+00 E= 1.000658D+00 Symmetry=b1 - MO Center= -3.6D-16, 5.6D-33, 1.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.735062 1 O px 3 -0.953312 1 O px - 11 0.847767 2 H s 13 -0.847767 3 H s - 10 0.130581 2 H s 12 -0.130581 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.345486D+00 Symmetry=a1 - MO Center= 9.4D-16, 2.0D-17, -2.1D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.685101 1 O s 2 -1.676620 1 O s - 9 -0.775381 1 O pz 11 -0.610603 2 H s - 13 -0.610603 3 H s 10 -0.417377 2 H s - 12 -0.417377 3 H s 5 0.170407 1 O pz - 1 0.062528 1 O s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.08595562 - - moments of inertia (a.u.) - ------------------ - 2.113381692919 0.000000000000 0.000000000000 - 0.000000000000 6.710502710312 0.000000000000 - 0.000000000000 0.000000000000 4.597121017394 - - 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 -0.966641 -0.434549 -0.434549 -0.097542 - - 2 2 0 0 -3.035261 -3.798345 -3.798345 4.561428 - 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 -5.419932 -2.709966 -2.709966 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.663789 -3.276862 -3.276862 1.889935 - - - Parallel integral file used 1 records with 0 large values - - - 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: 30 - AO basis - number of functions: 13 - number of shells: 9 - 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 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - BBBB bgj_rtdb 0 - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.207558 0.000000 0.000000 0.000035 - 2 H -1.510203 0.000000 -0.879003 -0.000042 0.000000 -0.000017 - 3 H 1.510203 0.000000 -0.879003 0.000042 0.000000 -0.000017 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.02 | - ---------------------------------------- - | WALL | 0.00 | 0.01 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -75.81990095 -6.9D-06 0.00004 0.00004 0.00266 0.00546 0.7 - ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.98452 0.00004 - 2 Stretch 1 3 0.98452 0.00004 - 3 Bend 2 1 3 108.53148 0.00001 - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31g 5 9 3s2p - H 6-31g 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1 7 - a2 0 - b1 4 - b2 2 - - 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: 30 - AO basis - number of functions: 13 - number of shells: 9 - 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 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 a1 5 b2 - 6 a1 7 b1 8 b1 9 a1 10 b2 - 11 a1 12 b1 13 a1 - - Time after variat. SCF: 0.7 - Time prior to 1st pass: 0.7 - - #quartets = 6.670D+02 #integrals = 1.513D+03 #direct = 0.0% #cached =100.0% - - - Integral file = ./rest.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 275733 - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = ./rest.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 1470460 - - nelec 10.0000000000000 - Resetting Diis - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.78 12778186 - Stack Space remaining (MW): 13.11 13106972 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -75.8199009449 -8.48D+01 7.12D-06 7.52D-09 0.8 - nelec 10.0000000000000 - d= 0,ls=0.0,diis 2 -75.8199009452 -3.39D-10 8.81D-06 7.66D-09 0.8 - - - Total DFT energy = -75.819900945244 - One electron energy = -122.558941148836 - Coulomb energy = 46.562921046814 - Exchange-Corr. energy = -8.755374726254 - Nuclear repulsion energy = 8.931493883032 - - Numeric. integr. density = 10.000001612950 - - Total iterative time = 0.1s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1 3.0 3.0 - a2 0.0 0.0 - b1 1.0 1.0 - b2 1.0 1.0 - - xlm distr 1 78 1 13 - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.859145D+01 Symmetry=a1 - MO Center= -1.1D-18, 3.6D-29, 1.1D-01, r^2= 1.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.994160 1 O s 2 0.033226 1 O s - - Vector 2 Occ=2.000000D+00 E=-9.052248D-01 Symmetry=a1 - MO Center= 3.6D-18, 1.8D-17, -1.2D-01, r^2= 5.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.460380 1 O s 2 0.453548 1 O s - 1 -0.210255 1 O s 5 -0.159120 1 O pz - 10 0.144364 2 H s 12 0.144364 3 H s - 9 -0.077909 1 O pz - - Vector 3 Occ=2.000000D+00 E=-4.735234D-01 Symmetry=b1 - MO Center= 1.1D-16, -9.3D-33, -1.1D-01, r^2= 8.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.516404 1 O px 10 -0.257341 2 H s - 12 0.257341 3 H s 7 0.238279 1 O px - 11 -0.153797 2 H s 13 0.153797 3 H s - - Vector 4 Occ=2.000000D+00 E=-2.856599D-01 Symmetry=a1 - MO Center= -4.0D-17, -1.5D-16, 2.4D-01, r^2= 6.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.544349 1 O pz 9 0.387220 1 O pz - 6 0.375194 1 O s 2 0.198908 1 O s - 10 -0.130361 2 H s 12 -0.130361 3 H s - 11 -0.111634 2 H s 13 -0.111634 3 H s - 1 -0.092466 1 O s - - Vector 5 Occ=2.000000D+00 E=-2.266797D-01 Symmetry=b2 - MO Center= -3.3D-32, 1.5D-16, 1.1D-01, r^2= 6.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.641027 1 O py 8 0.510641 1 O py - - Vector 6 Occ=0.000000D+00 E= 2.585294D-02 Symmetry=a1 - MO Center= 7.8D-16, -2.9D-17, -5.6D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.029757 1 O s 11 -0.900366 2 H s - 13 -0.900366 3 H s 9 -0.416957 1 O pz - 5 -0.309609 1 O pz 2 0.176459 1 O s - 10 -0.121669 2 H s 12 -0.121669 3 H s - 1 -0.091879 1 O s - - Vector 7 Occ=0.000000D+00 E= 1.125965D-01 Symmetry=b1 - MO Center= -5.7D-16, -2.3D-32, -5.2D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.196272 2 H s 13 -1.196272 3 H s - 7 0.723425 1 O px 3 0.450075 1 O px - 10 0.118242 2 H s 12 -0.118242 3 H s - - Vector 8 Occ=0.000000D+00 E= 7.854636D-01 Symmetry=b1 - MO Center= 5.5D-15, -3.3D-32, -2.8D-01, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.969738 2 H s 12 -0.969738 3 H s - 11 -0.776462 2 H s 13 0.776462 3 H s - 7 0.343939 1 O px 3 0.266045 1 O px - - Vector 9 Occ=0.000000D+00 E= 7.948158D-01 Symmetry=a1 - MO Center= -5.9D-15, -6.8D-19, -2.5D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.754302 2 H s 12 0.754302 3 H s - 5 0.700494 1 O pz 11 -0.643456 2 H s - 13 -0.643456 3 H s 9 -0.430030 1 O pz - 6 0.309617 1 O s 2 -0.182018 1 O s - 1 0.033074 1 O s - - Vector 10 Occ=0.000000D+00 E= 8.291345D-01 Symmetry=b2 - MO Center= -1.1D-36, 8.6D-22, 1.1D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.036963 1 O py 4 0.961837 1 O py - - Vector 11 Occ=0.000000D+00 E= 8.908550D-01 Symmetry=a1 - MO Center= -2.1D-16, 2.3D-18, 1.4D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.129087 1 O pz 5 -0.658997 1 O pz - 10 0.614709 2 H s 12 0.614709 3 H s - 2 -0.409424 1 O s 11 -0.152122 2 H s - 13 -0.152122 3 H s 1 0.072757 1 O s - 6 0.060837 1 O s - - Vector 12 Occ=0.000000D+00 E= 1.000666D+00 Symmetry=b1 - MO Center= 2.8D-16, -6.9D-33, 1.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.735012 1 O px 3 -0.953355 1 O px - 11 0.847949 2 H s 13 -0.847949 3 H s - 10 0.130407 2 H s 12 -0.130407 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.345515D+00 Symmetry=a1 - MO Center= 9.2D-16, 9.2D-18, -2.1D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.685255 1 O s 2 -1.676629 1 O s - 9 -0.775462 1 O pz 11 -0.610649 2 H s - 13 -0.610649 3 H s 10 -0.417429 2 H s - 12 -0.417429 3 H s 5 0.170391 1 O pz - 1 0.062522 1 O s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.08595696 - - moments of inertia (a.u.) - ------------------ - 2.113391096173 0.000000000000 0.000000000000 - 0.000000000000 6.709872852384 0.000000000000 - 0.000000000000 0.000000000000 4.596481756211 - - 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 -0.966617 -0.434543 -0.434543 -0.097531 - - 2 2 0 0 -3.035638 -3.798216 -3.798216 4.560794 - 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 -5.419952 -2.709976 -2.709976 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.663829 -3.276886 -3.276886 1.889943 - - - Parallel integral file used 1 records with 0 large values - - Line search: - step= 1.00 grad=-8.8D-09 hess= 1.2D-08 energy= -75.819901 mode=accept - new step= 1.00 predicted energy= -75.819901 - - -------- - Step 3 - -------- - - - Geometry "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 0.20755960 - 2 H 1.0000 -1.51009827 0.00000000 -0.87900383 - 3 H 1.0000 1.51009827 0.00000000 -0.87900383 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 8.9314938830 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.0975308711 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 2 - - Symmetry unique atoms - - 1 2 - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31g 5 9 3s2p - H 6-31g 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1 7 - a2 0 - b1 4 - b2 2 - - - The DFT is already converged - - Total DFT energy = -75.819900945244 - - - 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: 30 - AO basis - number of functions: 13 - number of shells: 9 - 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 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - BBBB bgj_rtdb 0 - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.207560 0.000000 0.000000 -0.000005 - 2 H -1.510098 0.000000 -0.879004 -0.000002 0.000000 0.000002 - 3 H 1.510098 0.000000 -0.879004 0.000002 0.000000 0.000002 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.03 | - ---------------------------------------- - | WALL | 0.00 | 0.01 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -75.81990095 3.0D-09 0.00000 0.00000 0.00005 0.00011 0.8 - ok ok ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.98447 0.00000 - 2 Stretch 1 3 0.98447 0.00000 - 3 Bend 2 1 3 108.52758 0.00000 - - - ---------------------- - Optimization converged - ---------------------- - - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -75.81990095 3.0D-09 0.00000 0.00000 0.00005 0.00011 0.8 - ok ok ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.98447 0.00000 - 2 Stretch 1 3 0.98447 0.00000 - 3 Bend 2 1 3 108.52758 0.00000 - - - - Geometry "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 0.20755960 - 2 H 1.0000 -1.51009827 0.00000000 -0.87900383 - 3 H 1.0000 1.51009827 0.00000000 -0.87900383 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 8.9314938830 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.0975308711 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 2 - - Symmetry unique atoms - - 1 2 - - - Final and change from initial internal coordinates - -------------------------------------------------- - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Change - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.98447 0.02418 - 2 Stretch 1 3 0.98447 0.02418 - 3 Bend 2 1 3 108.52758 3.74643 - - ============================================================================== - internuclear distances - ------------------------------------------------------------------------------ - center one | center two | atomic units | a.u. - ------------------------------------------------------------------------------ - 2 H | 1 O | 1.86038 | 1.86038 - 3 H | 1 O | 1.86038 | 1.86038 - ------------------------------------------------------------------------------ - number of included internuclear distances: 2 - ============================================================================== - - - - ============================================================================== - internuclear angles - ------------------------------------------------------------------------------ - center 1 | center 2 | center 3 | degrees - ------------------------------------------------------------------------------ - 2 H | 1 O | 3 H | 108.53 - ------------------------------------------------------------------------------ - number of included internuclear angles: 1 - ============================================================================== - - - - - Task times cpu: 1.3s wall: 0.8s - - - NWChem Input Module - ------------------- - - - - - NWChem Nuclear Hessian and Frequency Analysis - --------------------------------------------- - - - - NWChem Analytic Hessian - ----------------------- - - - NWChem DFT Module - ----------------- - - - + Previous task information + ------------------------- - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31g 5 9 3s2p - H 6-31g 2 2 2s + Theory = dft + Operation = freq + Status = ok + Qmmm = F + Ignore = F - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - AO basis - number of functions: 13 - number of shells: 9 - Convergence on energy requested: 1.00D-07 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 1.00D-06 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: fine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 70 7.0 590 - H 0.35 60 8.0 590 - Grid pruning is: on - Number of quadrature shells: 190 - 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 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-11 - AO Gaussian exp screening on grid/accAOfunc: 16 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-12 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 0.8 - Time prior to 1st pass: 0.8 - - #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% - - - Integral file = ./rest.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 275733 - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = ./rest.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 42 Max. recs in file = 1470460 - - Grid integrated density: 10.000000031415 - Requested integration accuracy: 0.10E-13 - nelec 10.0000000000000 - Resetting Diis - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.46 12458698 - Stack Space remaining (MW): 13.11 13106972 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -75.8199006689 -8.48D+01 1.62D-05 2.57D-08 0.9 - Grid integrated density: 10.000000031402 - Requested integration accuracy: 0.10E-13 - nelec 10.0000000000000 - d= 0,ls=0.0,diis 2 -75.8199006633 5.53D-09 2.98D-05 8.65D-08 1.0 - Grid integrated density: 10.000000031425 - Requested integration accuracy: 0.10E-13 - nelec 10.0000000000000 - d= 0,ls=0.0,diis 3 -75.8199006447 1.86D-08 1.93D-05 2.91D-07 1.0 - Grid integrated density: 10.000000031411 - Requested integration accuracy: 0.10E-13 - nelec 10.0000000000000 - d= 0,ls=0.0,diis 4 -75.8199006712 -2.65D-08 5.37D-09 7.16D-15 1.0 - - - Total DFT energy = -75.819900671203 - One electron energy = -122.558754211623 - Coulomb energy = 46.562709092145 - Exchange-Corr. energy = -8.755349434756 - Nuclear repulsion energy = 8.931493883032 - - Numeric. integr. density = 10.000000031411 - - Total iterative time = 0.2s - - - xlm distr 1 78 1 13 - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.859150D+01 - MO Center= 1.1D-15, -7.3D-15, 1.1D-01, r^2= 1.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.994160 1 O s 2 0.033226 1 O s - - Vector 2 Occ=2.000000D+00 E=-9.052403D-01 - MO Center= 7.0D-13, -2.2D-12, -1.2D-01, r^2= 5.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.460380 1 O s 2 0.453555 1 O s - 1 -0.210256 1 O s 5 -0.159121 1 O pz - 10 0.144361 2 H s 12 0.144361 3 H s - 9 -0.077908 1 O pz - - Vector 3 Occ=2.000000D+00 E=-4.735355D-01 - MO Center= -1.0D-12, 1.7D-25, -1.1D-01, r^2= 8.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.516414 1 O px 10 -0.257337 2 H s - 12 0.257337 3 H s 7 0.238281 1 O px - 11 -0.153787 2 H s 13 0.153787 3 H s - - Vector 4 Occ=2.000000D+00 E=-2.856756D-01 - MO Center= 3.4D-13, -3.1D-12, 2.4D-01, r^2= 6.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.544361 1 O pz 9 0.387217 1 O pz - 6 0.375178 1 O s 2 0.198908 1 O s - 10 -0.130358 2 H s 12 -0.130358 3 H s - 11 -0.111626 2 H s 13 -0.111626 3 H s - 1 -0.092465 1 O s - - Vector 5 Occ=2.000000D+00 E=-2.266964D-01 - MO Center= 4.2D-25, 5.2D-12, 1.1D-01, r^2= 6.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.641036 1 O py 8 0.510631 1 O py - - Vector 6 Occ=0.000000D+00 E= 2.584793D-02 - MO Center= 1.5D-12, 2.7D-13, -5.6D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.029749 1 O s 11 -0.900362 2 H s - 13 -0.900362 3 H s 9 -0.416945 1 O pz - 5 -0.309607 1 O pz 2 0.176464 1 O s - 10 -0.121674 2 H s 12 -0.121674 3 H s - 1 -0.091879 1 O s - - Vector 7 Occ=0.000000D+00 E= 1.125902D-01 - MO Center= -1.7D-12, 6.2D-27, -5.2D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.196264 2 H s 13 -1.196264 3 H s - 7 0.723411 1 O px 3 0.450076 1 O px - 10 0.118249 2 H s 12 -0.118249 3 H s - - Vector 8 Occ=0.000000D+00 E= 7.854595D-01 - MO Center= 6.2D-12, -1.4D-24, -2.8D-01, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.969737 2 H s 12 -0.969737 3 H s - 11 -0.776477 2 H s 13 0.776477 3 H s - 7 0.343916 1 O px 3 0.266051 1 O px - - Vector 9 Occ=0.000000D+00 E= 7.948070D-01 - MO Center= -4.9D-12, -5.7D-12, -2.5D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.754271 2 H s 12 0.754271 3 H s - 5 0.700522 1 O pz 11 -0.643455 2 H s - 13 -0.643455 3 H s 9 -0.430093 1 O pz - 6 0.309627 1 O s 2 -0.182002 1 O s - 1 0.033070 1 O s - - Vector 10 Occ=0.000000D+00 E= 8.291206D-01 - MO Center= 1.5D-23, 6.4D-12, 1.1D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.036968 1 O py 4 0.961831 1 O py - - Vector 11 Occ=0.000000D+00 E= 8.908463D-01 - MO Center= -3.0D-12, -7.5D-13, 1.4D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.129064 1 O pz 5 -0.658958 1 O pz - 10 0.614744 2 H s 12 0.614744 3 H s - 2 -0.409441 1 O s 11 -0.152157 2 H s - 13 -0.152157 3 H s 1 0.072758 1 O s - 6 0.060868 1 O s - - Vector 12 Occ=0.000000D+00 E= 1.000654D+00 - MO Center= 1.9D-12, -8.2D-26, 1.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.735022 1 O px 3 -0.953347 1 O px - 11 0.847948 2 H s 13 -0.847948 3 H s - 10 0.130418 2 H s 12 -0.130418 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.345505D+00 - MO Center= -1.8D-14, -1.5D-13, -2.1D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.685258 1 O s 2 -1.676625 1 O s - 9 -0.775467 1 O pz 11 -0.610649 2 H s - 13 -0.610649 3 H s 10 -0.417435 2 H s - 12 -0.417435 3 H s 5 0.170391 1 O pz - 1 0.062521 1 O s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.08595696 - - moments of inertia (a.u.) - ------------------ - 2.113391096173 0.000000000000 0.000000000000 - 0.000000000000 6.709872852384 0.000000000000 - 0.000000000000 0.000000000000 4.596481756211 - - 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 -0.966671 -0.434570 -0.434570 -0.097531 - - 2 2 0 0 -3.035454 -3.798124 -3.798124 4.560794 - 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 -5.419860 -2.709930 -2.709930 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.663708 -3.276826 -3.276826 1.889943 - - - Parallel integral file used 1 records with 0 large values - - - HESSIAN: the one electron contributions are done in 0.0s - - BBBB bgj_rtdb 0 - BBBB bgj_rtdb 0 - - HESSIAN: 2-el 1st deriv. term done in 0.0s - - - HESSIAN: 2-el 2nd deriv. term done in 0.0s - - stpr_wrt_fd_from_sq: overwrite of existing file:./rest.hess - stpr_wrt_fd_dipole: overwrite of existing file./rest.fd_ddipole - - HESSIAN: the two electron contributions are done in 0.2s - - nelec 10.0000000000000 - NWChem CPHF Module - ------------------ - - - scftype = RHF - nclosed = 5 - nopen = 0 - variables = 40 - # of vectors = 9 - tolerance = 0.10D-03 - level shift = 0.00D+00 - max iterations = 50 - max subspace = 90 - - - #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% - - - Integral file = ./rest.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 275729 - No. of bits per label = 8 No. of bits per value = 64 - - Grid integrated density: 10.000000031411 - Requested integration accuracy: 0.10E-13 - nelec 10.0000000000000 - SCF residual: 3.832492916812569E-010 - - -Iterative solution of linear equations - No. of variables 40 - No. of equations 9 - Maximum subspace 90 - Iterations 50 - Convergence 1.0D-04 - Start time 1.4 - - - iter nsub residual time - ---- ------ -------- --------- - nelec 10.0000000000000 - 1 9 5.32D-01 1.5 - nelec 10.0000000000000 - 2 18 2.38D-01 1.6 - nelec 10.0000000000000 - 3 27 1.38D-03 1.7 - nelec 10.0000000000000 - 4 36 1.48D-04 1.8 - nelec 10.0000000000000 - 5 45 1.03D-06 1.9 - - Parallel integral file used 1 records with 0 large values - - HESSIAN: the CPHF contributions are done - stpr_wrt_fd_from_sq: overwrite of existing file:./rest.hess - stpr_wrt_fd_dipole: overwrite of existing file./rest.fd_ddipole - - Derivative Dipole - - - - X vector of derivative dipole (au) [debye/angstrom] - d_dipole_x/ = -0.4111 [ -1.9746] - d_dipole_x/ = -0.0000 [ -0.0000] - d_dipole_x/ = -0.0000 [ -0.0000] - d_dipole_x/ = 0.2056 [ 0.9873] - d_dipole_x/ = 0.0000 [ 0.0000] - d_dipole_x/ = -0.1722 [ -0.8270] - d_dipole_x/ = 0.2056 [ 0.9873] - d_dipole_x/ = 0.0000 [ 0.0000] - d_dipole_x/ = 0.1722 [ 0.8270] - - Y vector of derivative dipole (au) [debye/angstrom] - d_dipole_y/ = -0.0000 [ -0.0000] - d_dipole_y/ = -0.8897 [ -4.2732] - d_dipole_y/ = -0.0000 [ -0.0000] - d_dipole_y/ = -0.0000 [ -0.0000] - d_dipole_y/ = 0.4448 [ 2.1366] - d_dipole_y/ = 0.0000 [ 0.0000] - d_dipole_y/ = 0.0000 [ 0.0000] - d_dipole_y/ = 0.4448 [ 2.1366] - d_dipole_y/ = -0.0000 [ -0.0000] - - Z vector of derivative dipole (au) [debye/angstrom] - d_dipole_z/ = 0.0000 [ 0.0000] - d_dipole_z/ = 0.0000 [ 0.0000] - d_dipole_z/ = -0.2585 [ -1.2415] - d_dipole_z/ = -0.1414 [ -0.6792] - d_dipole_z/ = -0.0000 [ -0.0000] - d_dipole_z/ = 0.1292 [ 0.6207] - d_dipole_z/ = 0.1414 [ 0.6792] - d_dipole_z/ = 0.0000 [ 0.0000] - d_dipole_z/ = 0.1292 [ 0.6207] - - - HESSIAN: the Hessian is done - - - Vibrational analysis via the FX method - - See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross - - Vib: Default input used - - Nuclear Hessian passed symmetry test - - - - ---------------------------- Atom information ---------------------------- - atom # X Y Z mass - -------------------------------------------------------------------------- - O 1 0.0000000D+00 0.0000000D+00 2.0755960D-01 1.5994910D+01 - H 2 -1.5100983D+00 0.0000000D+00 -8.7900383D-01 1.0078250D+00 - H 3 1.5100983D+00 0.0000000D+00 -8.7900383D-01 1.0078250D+00 - -------------------------------------------------------------------------- - - - - - ---------------------------------------------------- - MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu) - ---------------------------------------------------- - - - 1 2 3 4 5 6 7 8 9 - ----- ----- ----- ----- ----- - 1 4.01083D+01 - 2 3.06494D-08 -2.13364D-05 - 3 2.24356D-09 -2.65373D-08 2.10877D+01 - 4 -7.98926D+01 -3.31830D-09 -3.97343D+01 3.46442D+02 - 5 -7.11720D-10 2.13075D-04 1.40502D-09 7.03750D-09 -2.24207D-03 - 6 -5.74854D+01 -9.36316D-10 -4.20051D+01 1.93652D+02 -1.76950D-09 1.66058D+02 - 7 -7.98926D+01 -1.94952D-10 3.97343D+01 -2.81651D+01 6.58470D-10 3.53585D+01 3.46442D+02 - 8 -1.18354D-10 2.13073D-04 5.11880D-10 7.00933D-11 1.37278D-03 -1.66287D-10 3.30931D-09 -2.24207D-03 - 9 5.74854D+01 -1.78778D-09 -4.20051D+01 -3.53585D+01 6.50695D-10 1.28158D+00 -1.93652D+02 -3.13851D-09 1.66058D+02 - - - - ------------------------------------------------- - NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES - ------------------------------------------------- - (Frequencies expressed in cm-1) - - 1 2 3 4 5 6 - Frequency -9.77 -8.61 -5.05 -2.81 -1.86 1.41 + Geometries in the database + -------------------------- - 1 0.00000 -0.05268 0.00000 0.23442 -0.00019 0.00002 - 2 -0.00000 0.00000 -0.07603 -0.00002 -0.00003 0.23820 - 3 -0.00000 -0.00002 -0.00000 -0.00020 -0.23563 -0.00003 - 4 -0.00000 0.36666 0.00000 0.24465 -0.00023 0.00002 - 5 0.70436 0.00000 0.67101 -0.00002 -0.00003 0.21416 - 6 0.00000 -0.58282 -0.00000 -0.01441 -0.23558 -0.00003 - 7 -0.00000 0.36666 0.00000 0.24465 -0.00023 0.00002 - 8 -0.70436 -0.00000 0.67101 -0.00002 -0.00003 0.21416 - 9 -0.00000 0.58278 -0.00000 0.01402 -0.23569 -0.00003 - - 7 8 9 + Name Natoms Last Modified + -------------------------------- ------ ------------------------ + 1 geometry 3 Wed Sep 13 14:10:55 2017 - Frequency 1537.64 3537.46 3718.12 + The geometry named "geometry" is the default for restart - 1 0.00000 0.00000 -0.06923 - 2 0.00000 -0.00000 -0.00000 - 3 -0.07207 0.04246 0.00000 - 4 -0.35751 -0.60688 0.54938 - 5 -0.00000 -0.00000 0.00000 - 6 0.57191 -0.33691 0.39530 - 7 0.35751 0.60688 0.54938 - 8 -0.00000 0.00000 0.00000 - 9 0.57191 -0.33691 -0.39530 - - - - ---------------------------------------------------------------------------- - Normal Eigenvalue || Derivative Dipole Moments (debye/angs) - Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] - ------ ---------- || ------------------ ------------------ ----------------- - 1 -9.773 || -0.000 0.000 -0.000 - 2 -8.608 || 1.792 -0.000 0.000 - 3 -5.051 || 0.000 3.192 0.000 - 4 -2.810 || 0.044 -0.000 -0.000 - 5 -1.858 || 0.000 0.000 -0.000 - 6 1.406 || -0.000 -0.103 -0.000 - 7 1537.643 || -0.000 -0.000 1.285 - 8 3537.461 || -0.000 0.000 0.353 - 9 3718.122 || 0.568 0.000 0.000 - ---------------------------------------------------------------------------- - - - - - - ---------------------------------------------------------------------------- - Normal Eigenvalue || Infra Red Intensities - Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] - ------ ---------- || -------------- ----------------- ---------- ----------- - 1 -9.773 || 0.000000 0.000 0.000 0.000 - 2 -8.608 || 0.139182 3.211 135.682 18.630 - 3 -5.051 || 0.441700 10.190 430.591 59.122 - 4 -2.810 || 0.000083 0.002 0.081 0.011 - 5 -1.858 || 0.000000 0.000 0.000 0.000 - 6 1.406 || 0.000457 0.011 0.446 0.061 - 7 1537.643 || 0.071585 1.652 69.785 9.582 - 8 3537.461 || 0.005413 0.125 5.277 0.724 - 9 3718.122 || 0.013972 0.322 13.621 1.870 - ---------------------------------------------------------------------------- - - - - Vibrational analysis via the FX method - --- with translations and rotations projected out --- - --- via the Eckart algorithm --- - Projected Nuclear Hessian trans-rot subspace norm:3.0815D-33 - (should be close to zero!) - - -------------------------------------------------------- - MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu) - -------------------------------------------------------- - - - 1 2 3 4 5 6 7 8 9 - ----- ----- ----- ----- ----- - 1 4.01086D+01 - 2 -9.69661D-24 0.00000D+00 - 3 1.48802D-08 9.69661D-24 2.10878D+01 - 4 -7.98924D+01 1.48884D-23 -3.97343D+01 3.46441D+02 - 5 -6.51368D-24 0.00000D+00 6.38794D-24 1.28243D-23 0.00000D+00 - 6 -5.74851D+01 -4.62748D-24 -4.20049D+01 1.93652D+02 -3.40647D-24 1.66060D+02 - 7 -7.98924D+01 1.21974D-23 3.97343D+01 -2.81655D+01 1.22232D-23 3.53579D+01 3.46441D+02 - 8 -6.43824D-24 0.00000D+00 6.43824D-24 1.36259D-23 0.00000D+00 -3.60685D-24 1.16221D-23 0.00000D+00 - 9 5.74851D+01 -2.45458D-23 -4.20049D+01 -3.53579D+01 -2.23424D-23 1.27994D+00 -1.93652D+02 -2.20418D-23 1.66060D+02 - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.08595696 - - moments of inertia (a.u.) - ------------------ - 2.113391096173 0.000000000000 0.000000000000 - 0.000000000000 6.709872852384 0.000000000000 - 0.000000000000 0.000000000000 4.596481756211 - - Rotational Constants - -------------------- - A= 28.485109 cm-1 ( 40.982802 K) - B= 13.097012 cm-1 ( 18.843257 K) - C= 8.971880 cm-1 ( 12.908246 K) - - - Temperature = 298.15K - frequency scaling parameter = 1.0000 - - Zero-Point correction to Energy = 12.565 kcal/mol ( 0.020023 au) - Thermal correction to Energy = 14.344 kcal/mol ( 0.022858 au) - Thermal correction to Enthalpy = 14.936 kcal/mol ( 0.023802 au) - - Total Entropy = 45.174 cal/mol-K - - Translational = 34.593 cal/mol-K (mol. weight = 18.0106) - - Rotational = 10.571 cal/mol-K (symmetry # = 2) - - Vibrational = 0.010 cal/mol-K - - Cv (constant volume heat capacity) = 6.025 cal/mol-K - - Translational = 2.979 cal/mol-K - - Rotational = 2.979 cal/mol-K - - Vibrational = 0.066 cal/mol-K - - - - ------------------------------------------------- - NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES - ------------------------------------------------- - (Projected Frequencies expressed in cm-1) - - 1 2 3 4 5 6 + Basis sets in the database + -------------------------- - P.Frequency 0.00 0.00 0.00 0.00 0.00 0.00 + Name Natoms Last Modified + -------------------------------- ------ ------------------------ + 1 ao basis 0 Wed Sep 13 14:10:53 2017 - 1 0.00000 0.00000 0.00000 -0.01657 0.04336 -0.23574 - 2 0.25004 0.00000 0.00000 0.00000 0.00000 0.00000 - 3 0.00000 0.00000 0.00000 -0.22010 -0.08412 -0.00000 - 4 0.00000 0.00000 0.00000 0.13318 -0.34846 -0.23480 - 5 0.00000 0.99611 0.00000 0.00000 0.00000 0.00000 - 6 0.00000 0.00000 0.00000 -0.42823 0.46043 -0.00130 - 7 0.00000 0.00000 0.00000 0.13318 -0.34846 -0.23480 - 8 0.00000 0.00000 0.99611 0.00000 0.00000 0.00000 - 9 0.00000 0.00000 0.00000 -0.01198 -0.62868 0.00130 - - 7 8 9 + The basis set named "ao basis" is the default AO basis for restart - P.Frequency 1537.64 3537.46 3718.12 - 1 0.00000 0.00000 -0.06923 - 2 0.00000 0.00000 0.00000 - 3 -0.07207 0.04246 0.00000 - 4 -0.35751 -0.60688 0.54938 - 5 0.00000 0.00000 0.00000 - 6 0.57191 -0.33691 0.39530 - 7 0.35751 0.60688 0.54938 - 8 0.00000 0.00000 0.00000 - 9 0.57191 -0.33691 -0.39530 - - - - ---------------------------------------------------------------------------- - Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) - Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] - ------ ---------- || ------------------ ------------------ ----------------- - 1 0.000 || -0.000 -1.068 0.000 - 2 0.000 || 0.000 2.128 -0.000 - 3 0.000 || 0.000 2.128 0.000 - 4 0.000 || 0.640 0.000 -0.000 - 5 0.000 || 1.674 0.000 0.000 - 6 0.000 || 0.004 -0.000 0.000 - 7 1537.639 || -0.000 0.000 1.285 - 8 3537.460 || -0.000 0.000 0.353 - 9 3718.118 || 0.568 0.000 0.000 - ---------------------------------------------------------------------------- - - - - - - ---------------------------------------------------------------------------- - Normal Eigenvalue || Projected Infra Red Intensities - Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] - ------ ---------- || -------------- ----------------- ---------- ----------- - 1 0.000 || 0.049484 1.142 48.240 6.623 - 2 0.000 || 0.196337 4.530 191.399 26.280 - 3 0.000 || 0.196337 4.530 191.399 26.280 - 4 0.000 || 0.017750 0.410 17.304 2.376 - 5 0.000 || 0.121514 2.803 118.458 16.265 - 6 0.000 || 0.000001 0.000 0.001 0.000 - 7 1537.639 || 0.071585 1.652 69.785 9.582 - 8 3537.460 || 0.005413 0.125 5.277 0.725 - 9 3718.118 || 0.013972 0.322 13.620 1.870 - ---------------------------------------------------------------------------- - - - - vib:animation F - - Task times cpu: 2.2s wall: 1.1s NWChem Input Module @@ -3606,7 +165,7 @@ Iterative solution of linear equations Maximum number of iterations: 30 AO basis - number of functions: 13 number of shells: 9 - Convergence on energy requested: 1.00D-07 + Convergence on energy requested: 1.00D-11 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 1.00D-06 @@ -3617,15 +176,15 @@ Iterative solution of linear equations Grid Information ---------------- - Grid used for XC integration: fine + Grid used for XC integration: xfine Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - O 0.60 70 7.0 590 - H 0.35 60 8.0 590 + O 0.60 100 7.0 1454 + H 0.35 100 8.0 1202 Grid pruning is: on - Number of quadrature shells: 190 + Number of quadrature shells: 300 Spatial weights used: Erf1 Convergence Information @@ -3645,8 +204,8 @@ Iterative solution of linear equations Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-11 - AO Gaussian exp screening on grid/accAOfunc: 16 + Density screening/tol_rho: 1.00D-14 + AO Gaussian exp screening on grid/accAOfunc: 25 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-12 @@ -3656,162 +215,175 @@ Iterative solution of linear equations - Time after variat. SCF: 2.0 - Time prior to 1st pass: 2.0 + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% Integral file = ./rest.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 275729 + Max. records in memory = 2 Max. records in file = 57314 No. of bits per label = 8 No. of bits per value = 64 +File balance: exchanges= 0 moved= 0 time= 0.0 + + Grid_pts file = ./rest.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 42 Max. recs in file = 1470440 + Max. records in memory = 54 Max. recs in file = 305657 - Grid integrated density: 10.000000031411 + Grid integrated density: 10.000000013147 Requested integration accuracy: 0.10E-13 - nelec 10.0000000000000 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.31 12311232 + Stack Space remaining (MW): 13.11 13106972 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -75.8199007075 -8.48D+01 9.80D-11 6.15D-19 0.3 + Grid integrated density: 10.000000013147 + Requested integration accuracy: 0.10E-13 + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.0,diis 2 -75.8199007075 1.42D-14 1.43D-10 1.91D-18 0.4 - Total DFT energy = -75.819900671203 - One electron energy = -122.558754062414 - Coulomb energy = 46.562708927682 - Exchange-Corr. energy = -8.755349419501 - Nuclear repulsion energy = 8.931493883032 + Total DFT energy = -75.819900707478 + One electron energy = -122.558438744015 + Coulomb energy = 46.562561040164 + Exchange-Corr. energy = -8.755332176275 + Nuclear repulsion energy = 8.931309172649 - Numeric. integr. density = 10.000000031411 + Numeric. integr. density = 10.000000013147 - Total iterative time = 0.1s + Total iterative time = 0.2s - xlm distr 1 78 1 13 DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.859150D+01 - MO Center= 1.1D-15, -7.3D-15, 1.1D-01, r^2= 1.5D-02 + MO Center= 1.1D-14, 6.7D-17, 1.1D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.994160 1 O s 2 0.033226 1 O s + 1 0.994160 1 O s 2 0.033225 1 O s - Vector 2 Occ=2.000000D+00 E=-9.052403D-01 - MO Center= 7.0D-13, -2.2D-12, -1.2D-01, r^2= 5.1D-01 + Vector 2 Occ=2.000000D+00 E=-9.052288D-01 + MO Center= 3.0D-11, 9.4D-15, -1.2D-01, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.460380 1 O s 2 0.453555 1 O s - 1 -0.210256 1 O s 5 -0.159121 1 O pz - 10 0.144361 2 H s 12 0.144361 3 H s - 9 -0.077908 1 O pz + 6 0.460388 1 O s 2 0.453557 1 O s + 1 -0.210257 1 O s 5 -0.159113 1 O pz + 10 0.144356 2 H s 12 0.144356 3 H s + 9 -0.077907 1 O pz - Vector 3 Occ=2.000000D+00 E=-4.735355D-01 - MO Center= -1.0D-12, 1.7D-25, -1.1D-01, r^2= 8.2D-01 + Vector 3 Occ=2.000000D+00 E=-4.735327D-01 + MO Center= -1.4D-11, 2.7D-26, -1.1D-01, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.516414 1 O px 10 -0.257337 2 H s - 12 0.257337 3 H s 7 0.238281 1 O px - 11 -0.153787 2 H s 13 0.153787 3 H s + 3 0.516411 1 O px 10 -0.257335 2 H s + 12 0.257335 3 H s 7 0.238284 1 O px + 11 -0.153788 2 H s 13 0.153788 3 H s - Vector 4 Occ=2.000000D+00 E=-2.856756D-01 - MO Center= 3.4D-13, -3.1D-12, 2.4D-01, r^2= 6.8D-01 + Vector 4 Occ=2.000000D+00 E=-2.856703D-01 + MO Center= 1.3D-11, 1.7D-14, 2.5D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.544361 1 O pz 9 0.387217 1 O pz - 6 0.375178 1 O s 2 0.198908 1 O s - 10 -0.130358 2 H s 12 -0.130358 3 H s - 11 -0.111626 2 H s 13 -0.111626 3 H s - 1 -0.092465 1 O s + 5 0.544363 1 O pz 9 0.387223 1 O pz + 6 0.375168 1 O s 2 0.198903 1 O s + 10 -0.130357 2 H s 12 -0.130357 3 H s + 11 -0.111630 2 H s 13 -0.111630 3 H s + 1 -0.092462 1 O s - Vector 5 Occ=2.000000D+00 E=-2.266964D-01 - MO Center= 4.2D-25, 5.2D-12, 1.1D-01, r^2= 6.0D-01 + Vector 5 Occ=2.000000D+00 E=-2.266938D-01 + MO Center= 3.7D-29, -2.6D-14, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.641036 1 O py 8 0.510631 1 O py + 4 0.641036 1 O py 8 0.510632 1 O py - Vector 6 Occ=0.000000D+00 E= 2.584793D-02 - MO Center= 1.5D-12, 2.7D-13, -5.6D-01, r^2= 2.3D+00 + Vector 6 Occ=0.000000D+00 E= 2.584182D-02 + MO Center= 1.9D-10, 4.8D-16, -5.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.029749 1 O s 11 -0.900362 2 H s - 13 -0.900362 3 H s 9 -0.416945 1 O pz - 5 -0.309607 1 O pz 2 0.176464 1 O s - 10 -0.121674 2 H s 12 -0.121674 3 H s + 6 1.029721 1 O s 11 -0.900345 2 H s + 13 -0.900345 3 H s 9 -0.416940 1 O pz + 5 -0.309610 1 O pz 2 0.176466 1 O s + 10 -0.121686 2 H s 12 -0.121686 3 H s 1 -0.091879 1 O s - Vector 7 Occ=0.000000D+00 E= 1.125902D-01 - MO Center= -1.7D-12, 6.2D-27, -5.2D-01, r^2= 2.4D+00 + Vector 7 Occ=0.000000D+00 E= 1.125837D-01 + MO Center= -2.2D-10, -4.1D-26, -5.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.196264 2 H s 13 -1.196264 3 H s - 7 0.723411 1 O px 3 0.450076 1 O px - 10 0.118249 2 H s 12 -0.118249 3 H s + 11 1.196222 2 H s 13 -1.196222 3 H s + 7 0.723407 1 O px 3 0.450082 1 O px + 10 0.118252 2 H s 12 -0.118252 3 H s - Vector 8 Occ=0.000000D+00 E= 7.854595D-01 - MO Center= 6.2D-12, -1.4D-24, -2.8D-01, r^2= 1.8D+00 + Vector 8 Occ=0.000000D+00 E= 7.854633D-01 + MO Center= 2.7D-09, -1.6D-23, -2.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.969737 2 H s 12 -0.969737 3 H s - 11 -0.776477 2 H s 13 0.776477 3 H s - 7 0.343916 1 O px 3 0.266051 1 O px + 10 0.969728 2 H s 12 -0.969728 3 H s + 11 -0.776543 2 H s 13 0.776543 3 H s + 7 0.343775 1 O px 3 0.266113 1 O px - Vector 9 Occ=0.000000D+00 E= 7.948070D-01 - MO Center= -4.9D-12, -5.7D-12, -2.5D-01, r^2= 1.5D+00 + Vector 9 Occ=0.000000D+00 E= 7.947844D-01 + MO Center= -2.6D-09, 2.8D-14, -2.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.754271 2 H s 12 0.754271 3 H s - 5 0.700522 1 O pz 11 -0.643455 2 H s - 13 -0.643455 3 H s 9 -0.430093 1 O pz - 6 0.309627 1 O s 2 -0.182002 1 O s - 1 0.033070 1 O s + 10 0.754359 2 H s 12 0.754359 3 H s + 5 0.700402 1 O pz 11 -0.643492 2 H s + 13 -0.643492 3 H s 9 -0.429933 1 O pz + 6 0.309637 1 O s 2 -0.182034 1 O s + 1 0.033078 1 O s - Vector 10 Occ=0.000000D+00 E= 8.291206D-01 - MO Center= 1.5D-23, 6.4D-12, 1.1D-01, r^2= 1.1D+00 + Vector 10 Occ=0.000000D+00 E= 8.291218D-01 + MO Center= -2.5D-27, -2.6D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.036968 1 O py 4 0.961831 1 O py - Vector 11 Occ=0.000000D+00 E= 8.908463D-01 - MO Center= -3.0D-12, -7.5D-13, 1.4D-01, r^2= 1.3D+00 + Vector 11 Occ=0.000000D+00 E= 8.908362D-01 + MO Center= 3.6D-12, -4.3D-16, 1.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.129064 1 O pz 5 -0.658958 1 O pz - 10 0.614744 2 H s 12 0.614744 3 H s - 2 -0.409441 1 O s 11 -0.152157 2 H s - 13 -0.152157 3 H s 1 0.072758 1 O s - 6 0.060868 1 O s + 9 1.129107 1 O pz 5 -0.659082 1 O pz + 10 0.614617 2 H s 12 0.614617 3 H s + 2 -0.409382 1 O s 11 -0.152078 2 H s + 13 -0.152078 3 H s 1 0.072749 1 O s + 6 0.060837 1 O s - Vector 12 Occ=0.000000D+00 E= 1.000654D+00 - MO Center= 1.9D-12, -8.2D-26, 1.7D-01, r^2= 1.5D+00 + Vector 12 Occ=0.000000D+00 E= 1.000657D+00 + MO Center= -1.7D-11, 1.7D-25, 1.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.735022 1 O px 3 -0.953347 1 O px - 11 0.847948 2 H s 13 -0.847948 3 H s - 10 0.130418 2 H s 12 -0.130418 3 H s + 7 1.735053 1 O px 3 -0.953329 1 O px + 11 0.847860 2 H s 13 -0.847860 3 H s + 10 0.130506 2 H s 12 -0.130506 3 H s - Vector 13 Occ=0.000000D+00 E= 1.345505D+00 - MO Center= -1.9D-14, -1.5D-13, -2.1D-01, r^2= 1.2D+00 + Vector 13 Occ=0.000000D+00 E= 1.345493D+00 + MO Center= -1.8D-11, -1.8D-15, -2.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.685258 1 O s 2 -1.676625 1 O s - 9 -0.775467 1 O pz 11 -0.610649 2 H s - 13 -0.610649 3 H s 10 -0.417435 2 H s - 12 -0.417435 3 H s 5 0.170391 1 O pz - 1 0.062521 1 O s + 6 2.685185 1 O s 2 -1.676627 1 O s + 9 -0.775408 1 O pz 11 -0.610633 2 H s + 13 -0.610633 3 H s 10 -0.417395 2 H s + 12 -0.417395 3 H s 5 0.170395 1 O pz + 1 0.062525 1 O s center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.08595696 + x = 0.00000000 y = 0.00000000 z = 0.09570872 moments of inertia (a.u.) ------------------ - 2.113391096173 0.000000000000 0.000000000000 - 0.000000000000 6.709872852384 0.000000000000 - 0.000000000000 0.000000000000 4.596481756211 + 2.113332171659 0.000000000000 0.000000000000 + 0.000000000000 6.710159737002 0.000000000000 + 0.000000000000 0.000000000000 4.596827565343 Multipole analysis of the density --------------------------------- @@ -3822,39 +394,36 @@ Iterative solution of linear equations 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 -0.966671 -0.434570 -0.434570 -0.097531 + 1 0 0 1 -0.966651 -0.483325 -0.483325 0.000000 - 2 2 0 0 -3.035454 -3.798124 -3.798124 4.560794 + 2 2 0 0 -3.035330 -3.798233 -3.798233 4.561137 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 -5.419860 -2.709930 -2.709930 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.663708 -3.276826 -3.276826 1.889943 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -5.419892 -2.709946 -2.709946 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -4.682619 -3.285779 -3.285779 1.888939 - Parallel integral file used 1 records with 0 large values + Parallel integral file used 3 records with 0 large values - stpr_wrt_fd_from_sq: overwrite of existing file:./rest.hess - stpr_wrt_fd_dipole: overwrite of existing file./rest.fd_ddipole + stpr_wrt_fd_from_sq: overwrite of existing file:/tmp/rest.hess + stpr_wrt_fd_dipole: overwrite of existing file/tmp/rest.fd_ddipole HESSIAN: the one electron contributions are done in 0.0s - BBBB bgj_rtdb 0 - BBBB bgj_rtdb 0 - HESSIAN: 2-el 1st deriv. term done in 0.0s + HESSIAN: 2-el 1st deriv. term done in 0.1s HESSIAN: 2-el 2nd deriv. term done in 0.0s - stpr_wrt_fd_from_sq: overwrite of existing file:./rest.hess - stpr_wrt_fd_dipole: overwrite of existing file./rest.fd_ddipole + stpr_wrt_fd_from_sq: overwrite of existing file:/tmp/rest.hess + stpr_wrt_fd_dipole: overwrite of existing file/tmp/rest.fd_ddipole - HESSIAN: the two electron contributions are done in 0.2s + HESSIAN: the two electron contributions are done in 0.4s - nelec 10.0000000000000 Restarting rhs from: - ./rest.cphf_rhs + /tmp/rest.cphf_rhs @@ -3878,13 +447,15 @@ Iterative solution of linear equations Integral file = ./rest.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 275725 + Max. records in memory = 2 Max. records in file = 57309 No. of bits per label = 8 No. of bits per value = 64 - Grid integrated density: 10.000000031411 + +File balance: exchanges= 0 moved= 0 time= 0.0 + + Grid integrated density: 10.000000013147 Requested integration accuracy: 0.10E-13 - nelec 10.0000000000000 - SCF residual: 3.832485915912992E-010 + SCF residual: 3.584515822274572E-009 Iterative solution of linear equations @@ -3893,24 +464,23 @@ Iterative solution of linear equations Maximum subspace 90 Iterations 50 Convergence 1.0D-04 - Start time 2.5 + Start time 1.0 Restarting solution from: - ./rest.cphf_sol + /tmp/rest.cphf_sol iter nsub residual time ---- ------ -------- --------- - nelec 10.0000000000000 - 1 9 1.03D-06 2.6 + 1 9 1.03D-06 1.1 - Parallel integral file used 1 records with 0 large values + Parallel integral file used 3 records with 0 large values HESSIAN: the CPHF contributions are done - stpr_wrt_fd_from_sq: overwrite of existing file:./rest.hess - stpr_wrt_fd_dipole: overwrite of existing file./rest.fd_ddipole + stpr_wrt_fd_from_sq: overwrite of existing file:/tmp/rest.hess + stpr_wrt_fd_dipole: overwrite of existing file/tmp/rest.fd_ddipole Derivative Dipole @@ -3918,36 +488,36 @@ Iterative solution of linear equations X vector of derivative dipole (au) [debye/angstrom] d_dipole_x/ = -0.4111 [ -1.9746] - d_dipole_x/ = -0.0000 [ -0.0000] + d_dipole_x/ = 0.0000 [ 0.0000] d_dipole_x/ = -0.0000 [ -0.0000] d_dipole_x/ = 0.2056 [ 0.9873] - d_dipole_x/ = 0.0000 [ 0.0000] - d_dipole_x/ = -0.1722 [ -0.8270] + d_dipole_x/ = -0.0000 [ -0.0000] + d_dipole_x/ = -0.1722 [ -0.8269] d_dipole_x/ = 0.2056 [ 0.9873] - d_dipole_x/ = 0.0000 [ 0.0000] - d_dipole_x/ = 0.1722 [ 0.8270] + d_dipole_x/ = -0.0000 [ -0.0000] + d_dipole_x/ = 0.1722 [ 0.8269] Y vector of derivative dipole (au) [debye/angstrom] - d_dipole_y/ = -0.0000 [ -0.0000] + d_dipole_y/ = 0.0000 [ 0.0000] d_dipole_y/ = -0.8897 [ -4.2732] d_dipole_y/ = -0.0000 [ -0.0000] - d_dipole_y/ = -0.0000 [ -0.0000] + d_dipole_y/ = 0.0000 [ 0.0000] d_dipole_y/ = 0.4448 [ 2.1366] - d_dipole_y/ = 0.0000 [ 0.0000] - d_dipole_y/ = 0.0000 [ 0.0000] + d_dipole_y/ = -0.0000 [ -0.0000] + d_dipole_y/ = -0.0000 [ -0.0000] d_dipole_y/ = 0.4448 [ 2.1366] d_dipole_y/ = -0.0000 [ -0.0000] Z vector of derivative dipole (au) [debye/angstrom] - d_dipole_z/ = 0.0000 [ 0.0000] - d_dipole_z/ = 0.0000 [ 0.0000] + d_dipole_z/ = -0.0000 [ -0.0000] + d_dipole_z/ = -0.0000 [ -0.0000] d_dipole_z/ = -0.2585 [ -1.2415] d_dipole_z/ = -0.1414 [ -0.6792] d_dipole_z/ = -0.0000 [ -0.0000] - d_dipole_z/ = 0.1292 [ 0.6207] + d_dipole_z/ = 0.1292 [ 0.6208] d_dipole_z/ = 0.1414 [ 0.6792] - d_dipole_z/ = 0.0000 [ 0.0000] - d_dipole_z/ = 0.1292 [ 0.6207] + d_dipole_z/ = -0.0000 [ -0.0000] + d_dipole_z/ = 0.1292 [ 0.6208] HESSIAN: the Hessian is done @@ -3966,9 +536,9 @@ Iterative solution of linear equations ---------------------------- Atom information ---------------------------- atom # X Y Z mass -------------------------------------------------------------------------- - O 1 0.0000000D+00 0.0000000D+00 2.0755960D-01 1.5994910D+01 - H 2 -1.5100983D+00 0.0000000D+00 -8.7900383D-01 1.0078250D+00 - H 3 1.5100983D+00 0.0000000D+00 -8.7900383D-01 1.0078250D+00 + O 1 0.0000000D+00 0.0000000D+00 2.1730966D-01 1.5994910D+01 + H 2 -1.5101551D+00 0.0000000D+00 -8.6923862D-01 1.0078250D+00 + H 3 1.5101551D+00 0.0000000D+00 -8.6923862D-01 1.0078250D+00 -------------------------------------------------------------------------- @@ -3981,15 +551,15 @@ Iterative solution of linear equations 1 2 3 4 5 6 7 8 9 ----- ----- ----- ----- ----- - 1 4.01083D+01 - 2 3.06504D-08 -2.13364D-05 - 3 2.24094D-09 -2.65376D-08 2.10877D+01 - 4 -7.98926D+01 -3.31826D-09 -3.97343D+01 3.46442D+02 - 5 -7.11676D-10 2.13075D-04 1.40505D-09 7.03731D-09 -2.24207D-03 - 6 -5.74854D+01 -9.36268D-10 -4.20051D+01 1.93652D+02 -1.76971D-09 1.66058D+02 - 7 -7.98926D+01 -1.94941D-10 3.97343D+01 -2.81651D+01 6.58454D-10 3.53585D+01 3.46442D+02 - 8 -1.18345D-10 2.13073D-04 5.11868D-10 7.00971D-11 1.37278D-03 -1.66325D-10 3.30918D-09 -2.24207D-03 - 9 5.74854D+01 -1.78780D-09 -4.20051D+01 -3.53585D+01 6.50730D-10 1.28158D+00 -1.93652D+02 -3.13846D-09 1.66058D+02 + 1 4.01049D+01 + 2 1.72501D-10 6.39554D-04 + 3 -1.12690D-09 -2.67779D-10 2.10849D+01 + 4 -7.98851D+01 -2.71180D-13 -3.97256D+01 3.46405D+02 + 5 -8.81302D-12 -1.27596D-03 1.37519D-12 1.94522D-11 6.99103D-03 + 6 -5.74759D+01 3.61774D-12 -4.19992D+01 1.93616D+02 1.46457D-11 1.66035D+02 + 7 -7.98851D+01 3.17996D-12 3.97256D+01 -2.81588D+01 1.42393D-12 3.53571D+01 3.46405D+02 + 8 2.73962D-12 -1.27596D-03 -1.38293D-12 -1.66801D-12 -1.90888D-03 2.47683D-12 -1.95111D-11 6.99104D-03 + 9 5.74759D+01 -5.24486D-12 -4.19992D+01 -3.53571D+01 2.25979D-12 1.28140D+00 -1.93616D+02 1.55716D-11 1.66035D+02 @@ -4000,31 +570,31 @@ Iterative solution of linear equations 1 2 3 4 5 6 - Frequency -9.77 -8.61 -5.05 -2.81 -1.86 1.41 + Frequency -0.55 -0.16 0.42 12.30 14.45 15.34 - 1 0.00000 -0.05268 0.00000 0.23442 -0.00019 0.00002 - 2 -0.00000 0.00000 -0.07603 -0.00002 -0.00003 0.23820 - 3 -0.00000 -0.00002 -0.00000 -0.00020 -0.23563 -0.00003 - 4 -0.00000 0.36666 0.00000 0.24465 -0.00023 0.00002 - 5 0.70436 0.00000 0.67101 -0.00002 -0.00003 0.21416 - 6 0.00000 -0.58282 -0.00000 -0.01441 -0.23558 -0.00003 - 7 -0.00000 0.36666 0.00000 0.24465 -0.00023 0.00002 - 8 -0.70436 -0.00000 0.67101 -0.00002 -0.00003 0.21416 - 9 -0.00000 0.58278 -0.00000 0.01402 -0.23569 -0.00003 + 1 0.00169 -0.00000 -0.23562 0.00000 0.04696 0.00000 + 2 -0.00001 0.23563 -0.00000 0.08365 0.00000 0.00000 + 3 -0.23563 -0.00001 -0.00170 -0.00000 -0.00001 -0.00000 + 4 0.00171 -0.00000 -0.23565 0.00000 -0.37249 0.00000 + 5 -0.00001 0.23563 -0.00000 -0.66377 0.00000 0.70436 + 6 -0.23564 -0.00001 -0.00166 -0.00000 0.58297 -0.00000 + 7 0.00171 -0.00000 -0.23565 0.00000 -0.37249 0.00000 + 8 -0.00001 0.23563 -0.00000 -0.66377 0.00000 -0.70436 + 9 -0.23561 -0.00001 -0.00174 -0.00000 -0.58299 -0.00000 7 8 9 - Frequency 1537.64 3537.46 3718.12 + Frequency 1537.66 3537.20 3717.88 1 0.00000 0.00000 -0.06923 - 2 0.00000 -0.00000 -0.00000 + 2 0.00000 0.00000 0.00000 3 -0.07207 0.04246 0.00000 - 4 -0.35751 -0.60688 0.54938 - 5 -0.00000 -0.00000 0.00000 - 6 0.57191 -0.33691 0.39530 - 7 0.35751 0.60688 0.54938 - 8 -0.00000 0.00000 0.00000 - 9 0.57191 -0.33691 -0.39530 + 4 -0.35750 -0.60689 0.54939 + 5 0.00000 0.00000 0.00000 + 6 0.57192 -0.33690 0.39529 + 7 0.35750 0.60689 0.54939 + 8 0.00000 0.00000 0.00000 + 9 0.57192 -0.33690 -0.39529 @@ -4032,15 +602,15 @@ Iterative solution of linear equations Normal Eigenvalue || Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 -9.773 || -0.000 0.000 -0.000 - 2 -8.608 || 1.792 -0.000 0.000 - 3 -5.051 || 0.000 3.192 0.000 - 4 -2.810 || 0.044 -0.000 -0.000 - 5 -1.858 || 0.000 0.000 -0.000 - 6 1.406 || -0.000 -0.103 -0.000 - 7 1537.643 || -0.000 -0.000 1.285 - 8 3537.461 || -0.000 0.000 0.353 - 9 3718.122 || 0.568 0.000 0.000 + 1 -0.550 || -0.000 -0.000 -0.000 + 2 -0.164 || 0.000 0.000 0.000 + 3 0.424 || 0.000 0.000 -0.000 + 4 12.297 || -0.000 3.194 -0.000 + 5 14.447 || 1.792 -0.000 0.000 + 6 15.335 || 0.000 0.000 0.000 + 7 1537.658 || 0.000 -0.000 1.285 + 8 3537.195 || -0.000 -0.000 0.353 + 9 3717.881 || 0.568 0.000 0.000 ---------------------------------------------------------------------------- @@ -4051,15 +621,15 @@ Iterative solution of linear equations Normal Eigenvalue || Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 -9.773 || 0.000000 0.000 0.000 0.000 - 2 -8.608 || 0.139182 3.211 135.682 18.630 - 3 -5.051 || 0.441700 10.190 430.591 59.122 - 4 -2.810 || 0.000083 0.002 0.081 0.011 - 5 -1.858 || 0.000000 0.000 0.000 0.000 - 6 1.406 || 0.000457 0.011 0.446 0.061 - 7 1537.643 || 0.071585 1.652 69.785 9.582 - 8 3537.461 || 0.005413 0.125 5.277 0.724 - 9 3718.122 || 0.013972 0.322 13.621 1.870 + 1 -0.550 || 0.000000 0.000 0.000 0.000 + 2 -0.164 || 0.000000 0.000 0.000 0.000 + 3 0.424 || 0.000000 0.000 0.000 0.000 + 4 12.297 || 0.442152 10.201 431.031 59.183 + 5 14.447 || 0.139254 3.213 135.752 18.639 + 6 15.335 || 0.000000 0.000 0.000 0.000 + 7 1537.658 || 0.071588 1.652 69.788 9.582 + 8 3537.195 || 0.005414 0.125 5.278 0.725 + 9 3717.881 || 0.013974 0.322 13.623 1.871 ---------------------------------------------------------------------------- @@ -4069,7 +639,7 @@ Iterative solution of linear equations Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- - Projected Nuclear Hessian trans-rot subspace norm:3.5148D-33 + Projected Nuclear Hessian trans-rot subspace norm:7.7519D-33 (should be close to zero!) -------------------------------------------------------- @@ -4079,39 +649,39 @@ Iterative solution of linear equations 1 2 3 4 5 6 7 8 9 ----- ----- ----- ----- ----- - 1 4.01086D+01 - 2 -9.69661D-24 0.00000D+00 - 3 1.48792D-08 9.69661D-24 2.10878D+01 - 4 -7.98924D+01 1.40836D-23 -3.97343D+01 3.46441D+02 - 5 -6.51368D-24 0.00000D+00 6.33764D-24 1.32251D-23 0.00000D+00 - 6 -5.74851D+01 -4.22509D-24 -4.20049D+01 1.93652D+02 -3.40647D-24 1.66060D+02 - 7 -7.98924D+01 1.53160D-23 3.97343D+01 -2.81655D+01 1.24236D-23 3.53579D+01 3.46441D+02 - 8 -6.43824D-24 0.00000D+00 6.43824D-24 1.38262D-23 0.00000D+00 -3.55675D-24 1.22232D-23 0.00000D+00 - 9 5.74851D+01 -2.13267D-23 -4.20049D+01 -3.53579D+01 -2.19417D-23 1.27994D+00 -1.93652D+02 -2.16411D-23 1.66060D+02 + 1 4.01048D+01 + 2 -1.26258D-26 0.00000D+00 + 3 1.24374D-08 5.05032D-26 2.10849D+01 + 4 -7.98848D+01 4.46499D-26 -3.97256D+01 3.46405D+02 + 5 -3.63487D-26 -2.10968D-19 6.44452D-26 7.27944D-26 0.00000D+00 + 6 -5.74767D+01 -5.26565D-26 -4.19992D+01 1.93618D+02 -7.82736D-26 1.66032D+02 + 7 -7.98848D+01 5.69790D-26 3.97256D+01 -2.81593D+01 6.84894D-26 3.53586D+01 3.46405D+02 + 8 -3.57592D-26 0.00000D+00 6.46417D-26 7.24031D-26 0.00000D+00 -7.67081D-26 7.00549D-26 0.00000D+00 + 9 5.74767D+01 -1.31248D-25 -4.19992D+01 -3.53586D+01 -1.78072D-25 1.28476D+00 -1.93618D+02 -1.78464D-25 1.66032D+02 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.08595696 + x = 0.00000000 y = 0.00000000 z = 0.09570872 moments of inertia (a.u.) ------------------ - 2.113391096173 0.000000000000 0.000000000000 - 0.000000000000 6.709872852384 0.000000000000 - 0.000000000000 0.000000000000 4.596481756211 + 2.113332171659 0.000000000000 0.000000000000 + 0.000000000000 6.710159737002 0.000000000000 + 0.000000000000 0.000000000000 4.596827565343 Rotational Constants -------------------- - A= 28.485109 cm-1 ( 40.982802 K) - B= 13.097012 cm-1 ( 18.843257 K) - C= 8.971880 cm-1 ( 12.908246 K) + A= 28.485903 cm-1 ( 40.983945 K) + B= 13.096027 cm-1 ( 18.841840 K) + C= 8.971497 cm-1 ( 12.907694 K) Temperature = 298.15K frequency scaling parameter = 1.0000 - Zero-Point correction to Energy = 12.565 kcal/mol ( 0.020023 au) - Thermal correction to Energy = 14.344 kcal/mol ( 0.022858 au) - Thermal correction to Enthalpy = 14.936 kcal/mol ( 0.023802 au) + Zero-Point correction to Energy = 12.564 kcal/mol ( 0.020022 au) + Thermal correction to Energy = 14.343 kcal/mol ( 0.022857 au) + Thermal correction to Enthalpy = 14.935 kcal/mol ( 0.023801 au) Total Entropy = 45.174 cal/mol-K - Translational = 34.593 cal/mol-K (mol. weight = 18.0106) @@ -4132,31 +702,31 @@ Iterative solution of linear equations 1 2 3 4 5 6 - P.Frequency -0.00 -0.00 0.00 0.00 0.00 0.00 + P.Frequency -0.00 0.00 0.00 0.00 0.00 0.00 - 1 0.04336 -0.01657 0.00000 0.00000 0.00000 -0.23574 - 2 0.00000 0.00000 0.25004 0.00000 0.00000 0.00000 - 3 -0.08412 -0.22010 0.00000 0.00000 0.00000 -0.00000 - 4 -0.34846 0.13318 0.00000 0.00000 0.00000 -0.23480 - 5 0.00000 0.00000 0.00000 0.99611 0.00000 0.00000 - 6 0.46043 -0.42823 0.00000 0.00000 0.00000 -0.00130 - 7 -0.34846 0.13318 0.00000 0.00000 0.00000 -0.23480 - 8 0.00000 0.00000 0.00000 0.00000 0.99611 0.00000 - 9 -0.62868 -0.01198 0.00000 0.00000 0.00000 0.00130 + 1 -0.23574 0.00000 0.00000 0.00000 -0.01657 0.04336 + 2 0.00000 0.25004 0.00000 0.00000 0.00000 0.00000 + 3 -0.00000 0.00000 0.00000 0.00000 -0.22011 -0.08412 + 4 -0.23480 0.00000 0.00000 0.00000 0.13318 -0.34845 + 5 0.00000 0.00000 0.99611 0.00000 0.00000 0.00000 + 6 -0.00130 0.00000 0.00000 0.00000 -0.42823 0.46044 + 7 -0.23480 0.00000 0.00000 0.00000 0.13318 -0.34845 + 8 0.00000 0.00000 0.00000 0.99611 0.00000 0.00000 + 9 0.00130 0.00000 0.00000 0.00000 -0.01198 -0.62869 7 8 9 - P.Frequency 1537.64 3537.46 3718.12 + P.Frequency 1537.66 3537.20 3717.88 1 0.00000 0.00000 -0.06923 2 0.00000 0.00000 0.00000 3 -0.07207 0.04246 0.00000 - 4 -0.35751 -0.60688 0.54938 + 4 -0.35750 -0.60689 0.54939 5 0.00000 0.00000 0.00000 - 6 0.57191 -0.33691 0.39530 - 7 0.35751 0.60688 0.54938 + 6 0.57192 -0.33690 0.39528 + 7 0.35750 0.60689 0.54939 8 0.00000 0.00000 0.00000 - 9 0.57191 -0.33691 -0.39530 + 9 0.57192 -0.33690 -0.39528 @@ -4164,15 +734,15 @@ Iterative solution of linear equations Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 -0.000 || 1.674 0.000 0.000 - 2 -0.000 || 0.640 0.000 -0.000 - 3 0.000 || -0.000 -1.068 0.000 - 4 0.000 || 0.000 2.128 -0.000 - 5 0.000 || 0.000 2.128 0.000 - 6 0.000 || 0.004 -0.000 0.000 - 7 1537.639 || -0.000 0.000 1.285 - 8 3537.460 || -0.000 0.000 0.353 - 9 3718.118 || 0.568 0.000 0.000 + 1 -0.000 || 0.004 -0.000 0.000 + 2 0.000 || 0.000 -1.068 -0.000 + 3 0.000 || -0.000 2.128 -0.000 + 4 0.000 || -0.000 2.128 -0.000 + 5 0.000 || 0.640 0.000 -0.000 + 6 0.000 || 1.674 -0.000 0.000 + 7 1537.658 || 0.000 -0.000 1.285 + 8 3537.195 || -0.000 -0.000 0.353 + 9 3717.881 || 0.568 0.000 0.000 ---------------------------------------------------------------------------- @@ -4183,3635 +753,22 @@ Iterative solution of linear equations Normal Eigenvalue || Projected Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 -0.000 || 0.121514 2.803 118.458 16.265 - 2 -0.000 || 0.017750 0.410 17.304 2.376 - 3 0.000 || 0.049484 1.142 48.240 6.623 - 4 0.000 || 0.196337 4.530 191.399 26.280 - 5 0.000 || 0.196337 4.530 191.399 26.280 - 6 0.000 || 0.000001 0.000 0.001 0.000 - 7 1537.639 || 0.071585 1.652 69.785 9.582 - 8 3537.460 || 0.005413 0.125 5.277 0.725 - 9 3718.118 || 0.013972 0.322 13.620 1.870 + 1 -0.000 || 0.000001 0.000 0.001 0.000 + 2 0.000 || 0.049483 1.142 48.239 6.623 + 3 0.000 || 0.196334 4.530 191.396 26.280 + 4 0.000 || 0.196334 4.530 191.396 26.280 + 5 0.000 || 0.017748 0.409 17.302 2.376 + 6 0.000 || 0.121505 2.803 118.449 16.264 + 7 1537.658 || 0.071588 1.652 69.788 9.582 + 8 3537.195 || 0.005414 0.125 5.278 0.725 + 9 3717.881 || 0.013975 0.322 13.623 1.871 ---------------------------------------------------------------------------- vib:animation F - Task times cpu: 1.2s wall: 0.6s - - - NWChem Input Module - ------------------- - - - - Scaling coordinates for geometry "geometry" by 1.889725989 - (inverse scale = 0.529177249) - - ORDER OF PRIMARY AXIS IS BEING SET TO 4 - D4H symmetry detected - - ------ - auto-z - ------ - 1 autoz failed with cvr_scaling = 1.2 changing to 1.3 - 2 autoz failed with cvr_scaling = 1.3 changing to 1.4 - 3 autoz failed with cvr_scaling = 1.4 changing to 1.5 - 4 autoz failed with cvr_scaling = 1.5 changing to 1.6 - 5 autoz failed with cvr_scaling = 1.6 changing to 1.7 - - AUTOZ failed to generate good internal coordinates. - Cartesian coordinates will be used in optimizations. - - - - Geometry "geometry" -> " " - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 he 2.0000 0.00000000 0.00000000 -0.95000000 - 2 he 2.0000 0.00000000 0.00000000 0.95000000 - - Atomic Mass - ----------- - - he 4.002600 - - - Effective nuclear repulsion energy (a.u.) 1.1140573663 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - Symmetry information - -------------------- - - Group name D4h - Group number 28 - Group order 16 - No. of unique centers 1 - - Symmetry unique atoms - - 1 - - - XYZ format geometry - ------------------- - 2 - geometry - he 0.00000000 0.00000000 -0.95000000 - he 0.00000000 0.00000000 0.95000000 - - - - NWChem Geometry Optimization - ---------------------------- - - - maximum gradient threshold (gmax) = 0.000450 - rms gradient threshold (grms) = 0.000300 - maximum cartesian step threshold (xmax) = 0.001800 - rms cartesian step threshold (xrms) = 0.001200 - fixed trust radius (trust) = 0.300000 - maximum step size to saddle (sadstp) = 0.100000 - energy precision (eprec) = 5.0D-06 - maximum number of steps (nptopt) = 20 - initial hessian option (inhess) = 0 - line search option (linopt) = 1 - hessian update option (modupd) = 1 - saddle point option (modsad) = 0 - initial eigen-mode to follow (moddir) = 0 - initial variable to follow (vardir) = 0 - follow first negative mode (firstneg) = T - apply conjugacy (opcg) = F - source of zmatrix = - - - ------------------- - Energy Minimization - ------------------- - - - Using diagonal initial Hessian - - -------- - Step 0 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 he 2.0000 0.00000000 0.00000000 -0.95000000 - 2 he 2.0000 0.00000000 0.00000000 0.95000000 - - Atomic Mass - ----------- - - he 4.002600 - - - Effective nuclear repulsion energy (a.u.) 1.1140573663 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - Symmetry information - -------------------- - - Group name D4h - Group number 28 - Group order 16 - No. of unique centers 1 - - Symmetry unique atoms - - 1 - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - he 6-31g 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1g 2 - a1u 0 - a2g 0 - a2u 2 - b1g 0 - b1u 0 - b2g 0 - b2u 0 - eg 0 - eu 0 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 4 - Alpha electrons : 2 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 - AO basis - number of functions: 4 - number of shells: 4 - Convergence on energy requested: 1.00D-07 - 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: fine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - he 0.35 70 7.0 590 - Grid pruning is: on - Number of quadrature shells: 70 - 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 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-11 - AO Gaussian exp screening on grid/accAOfunc: 16 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-12 - - - !! nbf/nmo/basis-name mismatch - nbf= 4 nbf_file= 13 - nmo= 4 nmo_file= 13 - basis="ao basis" basis_file="ao basis" - - Either an incorrect movecs file was - specified, or linear dependence has changed, - or the basis name was changed. - - Loading old vectors from job with title : - - - - - Load of old vectors failed. Forcing atomic density guess - - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -5.71032079 - - Non-variational initial energy - ------------------------------ - - Total energy = -5.714789 - 1-e energy = -9.992198 - 2-e energy = 3.163351 - HOMO = -0.870998 - LUMO = 1.306180 - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g - 6 b1u 7 b2g 8 b2u 9 eg 10 eu - - Orbital symmetries: - - 1 a1g 2 a2u 3 a1g 4 a2u - - Time after variat. SCF: 2.6 - Time prior to 1st pass: 2.6 - - #quartets = 3.700D+01 #integrals = 3.700D+01 #direct = 0.0% #cached =100.0% - - - Integral file = ./rest.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 275725 - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = ./rest.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 1470420 - - Grid integrated density: 3.999999913557 - Requested integration accuracy: 0.10E-13 - nelec 4.00000000000000 - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.78 12778690 - Stack Space remaining (MW): 13.11 13107060 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.6503094396 -6.76D+00 2.55D-02 1.72D-02 2.6 - Grid integrated density: 3.999999917043 - Requested integration accuracy: 0.10E-13 - nelec 4.00000000000000 - d= 0,ls=0.0,diis 2 -5.6520698528 -1.76D-03 6.65D-03 2.06D-03 2.7 - Grid integrated density: 3.999999960713 - Requested integration accuracy: 0.10E-13 - nelec 4.00000000000000 - d= 0,ls=0.0,diis 3 -5.6522997703 -2.30D-04 2.96D-05 4.13D-08 2.7 - Grid integrated density: 3.999999960718 - Requested integration accuracy: 0.10E-13 - nelec 4.00000000000000 - Singularity in Pulay matrix. Error and Fock matrices removed. - Resetting Diis - d= 0,ls=0.0,diis 4 -5.6522997749 -4.61D-09 2.96D-09 3.99D-16 2.7 - - - Total DFT energy = -5.652299774895 - One electron energy = -9.950189156736 - Coulomb energy = 5.153206427406 - Exchange-Corr. energy = -1.969374411880 - Nuclear repulsion energy = 1.114057366315 - - Numeric. integr. density = 3.999999960718 - - Total iterative time = 0.1s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1g 1.0 1.0 - a1u 0.0 0.0 - a2g 0.0 0.0 - a2u 1.0 1.0 - b1g 0.0 0.0 - b1u 0.0 0.0 - b2g 0.0 0.0 - b2u 0.0 0.0 - eg 0.0 0.0 - eu 0.0 0.0 - - xlm distr 1 24 1 4 - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-5.815744D-01 Symmetry=a1g - MO Center= 0.0D+00, 0.0D+00, 1.1D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.394043 1 He s 3 0.394043 2 He s - 2 0.366275 1 He s 4 0.366275 2 He s - - Vector 2 Occ=2.000000D+00 E=-5.306739D-01 Symmetry=a2u - MO Center= 0.0D+00, 0.0D+00, -1.9D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.420439 1 He s 3 -0.420439 2 He s - 2 0.385212 1 He s 4 -0.385212 2 He s - - Vector 3 Occ=0.000000D+00 E= 9.975684D-01 Symmetry=a1g - MO Center= 0.0D+00, 0.0D+00, 4.4D-16, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.807927 1 He s 3 0.807927 2 He s - 2 -0.755479 1 He s 4 -0.755479 2 He s - - Vector 4 Occ=0.000000D+00 E= 1.228021D+00 Symmetry=a2u - MO Center= 0.0D+00, 0.0D+00, -3.1D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.939503 1 He s 4 -0.939503 2 He s - 1 -0.838692 1 He s 3 0.838692 2 He s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 25.799843336840 0.000000000000 0.000000000000 - 0.000000000000 25.799843336840 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -2.000000 -2.000000 4.000000 - - 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 -1.597064 -0.798532 -0.798532 0.000000 - 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 -1.597064 -0.798532 -0.798532 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -1.631303 -7.261423 -7.261423 12.891542 - - - Parallel integral file used 1 records with 0 large values - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 4 - Alpha electrons : 2 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 - AO basis - number of functions: 4 - number of shells: 4 - Convergence on energy requested: 1.00D-07 - 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: fine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - he 0.35 70 7.0 590 - Grid pruning is: on - Number of quadrature shells: 70 - 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 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-11 - AO Gaussian exp screening on grid/accAOfunc: 16 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-12 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - BBBB bgj_rtdb 0 - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 he 0.000000 0.000000 -1.795240 0.000000 0.000000 0.005409 - 2 he 0.000000 0.000000 1.795240 0.000000 0.000000 -0.005409 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.00 | - ---------------------------------------- - | WALL | 0.00 | 0.00 | - ---------------------------------------- - -@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime -@ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -5.65229977 0.0D+00 0.00541 0.00312 0.00000 0.00000 2.7 - - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - he 6-31g 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1g 2 - a1u 0 - a2g 0 - a2u 2 - b1g 0 - b1u 0 - b2g 0 - b2u 0 - eg 0 - eu 0 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 4 - Alpha electrons : 2 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 - AO basis - number of functions: 4 - number of shells: 4 - Convergence on energy requested: 1.00D-07 - 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: fine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - he 0.35 70 7.0 590 - Grid pruning is: on - Number of quadrature shells: 70 - 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 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-11 - AO Gaussian exp screening on grid/accAOfunc: 16 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-12 - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g - 6 b1u 7 b2g 8 b2u 9 eg 10 eu - - Orbital symmetries: - - 1 a1g 2 a2u 3 a1g 4 a2u - - Time after variat. SCF: 2.7 - Time prior to 1st pass: 2.7 - - #quartets = 3.700D+01 #integrals = 3.700D+01 #direct = 0.0% #cached =100.0% - - - Integral file = ./rest.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 275725 - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = ./rest.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 1470420 - - Grid integrated density: 3.999999960045 - Requested integration accuracy: 0.10E-13 - nelec 4.00000000000000 - Resetting Diis - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.78 12778770 - Stack Space remaining (MW): 13.11 13107060 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.6525200507 -6.75D+00 3.73D-04 3.47D-06 2.8 - Grid integrated density: 3.999999960049 - Requested integration accuracy: 0.10E-13 - nelec 4.00000000000000 - d= 0,ls=0.0,diis 2 -5.6525205507 -5.00D-07 2.62D-05 1.77D-08 2.8 - Grid integrated density: 3.999999960051 - Requested integration accuracy: 0.10E-13 - nelec 4.00000000000000 - d= 0,ls=0.0,diis 3 -5.6525205524 -1.74D-09 6.77D-06 2.16D-09 2.8 - - - Total DFT energy = -5.652520552411 - One electron energy = -9.924019090810 - Coulomb energy = 5.139645080303 - Exchange-Corr. energy = -1.968843440471 - Nuclear repulsion energy = 1.100696898566 - - Numeric. integr. density = 3.999999960051 - - Total iterative time = 0.1s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1g 1.0 1.0 - a1u 0.0 0.0 - a2g 0.0 0.0 - a2u 1.0 1.0 - b1g 0.0 0.0 - b1u 0.0 0.0 - b2g 0.0 0.0 - b2u 0.0 0.0 - eg 0.0 0.0 - eu 0.0 0.0 - - xlm distr 1 24 1 4 - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-5.803362D-01 Symmetry=a1g - MO Center= 0.0D+00, 0.0D+00, 2.5D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.394449 1 He s 3 0.394449 2 He s - 2 0.366989 1 He s 4 0.366989 2 He s - - Vector 2 Occ=2.000000D+00 E=-5.320285D-01 Symmetry=a2u - MO Center= 0.0D+00, 0.0D+00, -2.6D-15, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.420007 1 He s 3 -0.420007 2 He s - 2 0.384287 1 He s 4 -0.384287 2 He s - - Vector 3 Occ=0.000000D+00 E= 9.963196D-01 Symmetry=a1g - MO Center= 0.0D+00, 0.0D+00, 1.5D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.807700 1 He s 3 0.807700 2 He s - 2 -0.757832 1 He s 4 -0.757832 2 He s - - Vector 4 Occ=0.000000D+00 E= 1.226685D+00 Symmetry=a2u - MO Center= 0.0D+00, 0.0D+00, -1.1D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.935057 1 He s 4 -0.935057 2 He s - 1 -0.838376 1 He s 3 0.838376 2 He s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 26.429971358449 0.000000000000 0.000000000000 - 0.000000000000 26.429971358449 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -2.000000 -2.000000 4.000000 - - 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 -1.597268 -0.798634 -0.798634 0.000000 - 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 -1.597268 -0.798634 -0.798634 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -1.627853 -7.417127 -7.417127 13.206402 - - - Parallel integral file used 1 records with 0 large values - - Line search: - step= 1.00 grad=-2.4D-04 hess= 1.5D-05 energy= -5.652521 mode=restrict - new step= 4.00 predicted energy= -5.653003 - - -------- - Step 1 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 he 2.0000 0.00000000 0.00000000 -0.99612512 - 2 he 2.0000 0.00000000 0.00000000 0.99612512 - - Atomic Mass - ----------- - - he 4.002600 - - - Effective nuclear repulsion energy (a.u.) 1.0624714465 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - Symmetry information - -------------------- - - Group name D4h - Group number 28 - Group order 16 - No. of unique centers 1 - - Symmetry unique atoms - - 1 - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - he 6-31g 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1g 2 - a1u 0 - a2g 0 - a2u 2 - b1g 0 - b1u 0 - b2g 0 - b2u 0 - eg 0 - eu 0 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 4 - Alpha electrons : 2 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 - AO basis - number of functions: 4 - number of shells: 4 - Convergence on energy requested: 1.00D-07 - 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: fine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - he 0.35 70 7.0 590 - Grid pruning is: on - Number of quadrature shells: 70 - 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 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-11 - AO Gaussian exp screening on grid/accAOfunc: 16 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-12 - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g - 6 b1u 7 b2g 8 b2u 9 eg 10 eu - - Orbital symmetries: - - 1 a1g 2 a2u 3 a1g 4 a2u - - Time after variat. SCF: 2.8 - Time prior to 1st pass: 2.8 - - #quartets = 3.700D+01 #integrals = 3.700D+01 #direct = 0.0% #cached =100.0% - - - Integral file = ./rest.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 275725 - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = ./rest.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 1470420 - - Grid integrated density: 4.000000027642 - Requested integration accuracy: 0.10E-13 - nelec 4.00000000000000 - Resetting Diis - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.78 12778770 - Stack Space remaining (MW): 13.11 13107060 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.6530242306 -6.72D+00 9.36D-04 2.22D-05 2.8 - Grid integrated density: 4.000000027649 - Requested integration accuracy: 0.10E-13 - nelec 4.00000000000000 - d= 0,ls=0.0,diis 2 -5.6530274321 -3.20D-06 6.58D-05 1.12D-07 2.8 - Grid integrated density: 4.000000027650 - Requested integration accuracy: 0.10E-13 - nelec 4.00000000000000 - d= 0,ls=0.0,diis 3 -5.6530274431 -1.10D-08 1.71D-05 1.38D-08 2.9 - Grid integrated density: 4.000000027650 - Requested integration accuracy: 0.10E-13 - nelec 4.00000000000000 - d= 0,ls=0.0,diis 4 -5.6530274446 -1.54D-09 1.12D-09 5.86D-17 2.9 - - - Total DFT energy = -5.653027444634 - One electron energy = -9.848925264088 - Coulomb energy = 5.100943990790 - Exchange-Corr. energy = -1.967517617809 - Nuclear repulsion energy = 1.062471446472 - - Numeric. integr. density = 4.000000027650 - - Total iterative time = 0.1s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1g 1.0 1.0 - a1u 0.0 0.0 - a2g 0.0 0.0 - a2u 1.0 1.0 - b1g 0.0 0.0 - b1u 0.0 0.0 - b2g 0.0 0.0 - b2u 0.0 0.0 - eg 0.0 0.0 - eu 0.0 0.0 - - xlm distr 1 24 1 4 - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-5.769730D-01 Symmetry=a1g - MO Center= 0.0D+00, 0.0D+00, -3.3D-15, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.395605 1 He s 3 0.395605 2 He s - 2 0.368925 1 He s 4 0.368925 2 He s - - Vector 2 Occ=2.000000D+00 E=-5.356863D-01 Symmetry=a2u - MO Center= 0.0D+00, 0.0D+00, 3.5D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.418794 1 He s 3 -0.418794 2 He s - 2 0.381849 1 He s 4 -0.381849 2 He s - - Vector 3 Occ=0.000000D+00 E= 9.942472D-01 Symmetry=a1g - MO Center= 0.0D+00, 0.0D+00, -1.2D-15, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.807365 1 He s 3 0.807365 2 He s - 2 -0.764871 1 He s 4 -0.764871 2 He s - - Vector 4 Occ=0.000000D+00 E= 1.221388D+00 Symmetry=a2u - MO Center= 0.0D+00, 0.0D+00, 1.4D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.922524 1 He s 4 -0.922524 2 He s - 1 -0.837194 1 He s 3 0.837194 2 He s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 28.365970263230 0.000000000000 0.000000000000 - 0.000000000000 28.365970263230 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -2.000000 -2.000000 4.000000 - - 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 -1.597772 -0.798886 -0.798886 0.000000 - 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 -1.597772 -0.798886 -0.798886 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -1.619111 -7.896442 -7.896442 14.173772 - - - Parallel integral file used 1 records with 0 large values - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 4 - Alpha electrons : 2 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 - AO basis - number of functions: 4 - number of shells: 4 - Convergence on energy requested: 1.00D-07 - 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: fine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - he 0.35 70 7.0 590 - Grid pruning is: on - Number of quadrature shells: 70 - 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 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-11 - AO Gaussian exp screening on grid/accAOfunc: 16 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-12 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - BBBB bgj_rtdb 0 - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 he 0.000000 0.000000 -1.882404 0.000000 0.000000 0.003110 - 2 he 0.000000 0.000000 1.882404 0.000000 0.000000 -0.003110 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.00 | - ---------------------------------------- - | WALL | 0.00 | 0.00 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -5.65302744 -7.3D-04 0.00311 0.00180 0.05032 0.08716 2.9 - - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - he 6-31g 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1g 2 - a1u 0 - a2g 0 - a2u 2 - b1g 0 - b1u 0 - b2g 0 - b2u 0 - eg 0 - eu 0 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 4 - Alpha electrons : 2 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 - AO basis - number of functions: 4 - number of shells: 4 - Convergence on energy requested: 1.00D-07 - 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: fine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - he 0.35 70 7.0 590 - Grid pruning is: on - Number of quadrature shells: 70 - 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 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-11 - AO Gaussian exp screening on grid/accAOfunc: 16 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-12 - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g - 6 b1u 7 b2g 8 b2u 9 eg 10 eu - - Orbital symmetries: - - 1 a1g 2 a2u 3 a1g 4 a2u - - Time after variat. SCF: 2.9 - Time prior to 1st pass: 2.9 - - #quartets = 3.700D+01 #integrals = 3.700D+01 #direct = 0.0% #cached =100.0% - - - Integral file = ./rest.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 275725 - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = ./rest.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 1470420 - - Grid integrated density: 4.000000043906 - Requested integration accuracy: 0.10E-13 - nelec 4.00000000000000 - Resetting Diis - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.78 12778770 - Stack Space remaining (MW): 13.11 13107060 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.6535188425 -6.65D+00 1.12D-03 3.20D-05 3.0 - Grid integrated density: 4.000000043906 - Requested integration accuracy: 0.10E-13 - nelec 4.00000000000000 - d= 0,ls=0.0,diis 2 -5.6535234739 -4.63D-06 8.23D-05 1.76D-07 3.0 - Grid integrated density: 4.000000043905 - Requested integration accuracy: 0.10E-13 - nelec 4.00000000000000 - d= 0,ls=0.0,diis 3 -5.6535234912 -1.73D-08 2.14D-05 2.18D-08 3.0 - Grid integrated density: 4.000000043905 - Requested integration accuracy: 0.10E-13 - nelec 4.00000000000000 - d= 0,ls=0.0,diis 4 -5.6535234936 -2.44D-09 2.23D-09 2.35D-16 3.0 - - - Total DFT energy = -5.653523493638 - One electron energy = -9.725119915472 - Coulomb energy = 5.037563751182 - Exchange-Corr. energy = -1.965795222747 - Nuclear repulsion energy = 0.999827893399 - - Numeric. integr. density = 4.000000043905 - - Total iterative time = 0.1s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1g 1.0 1.0 - a1u 0.0 0.0 - a2g 0.0 0.0 - a2u 1.0 1.0 - b1g 0.0 0.0 - b1u 0.0 0.0 - b2g 0.0 0.0 - b2u 0.0 0.0 - eg 0.0 0.0 - eu 0.0 0.0 - - xlm distr 1 24 1 4 - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-5.720351D-01 Symmetry=a1g - MO Center= 0.0D+00, 0.0D+00, -3.4D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.397463 1 He s 3 0.397463 2 He s - 2 0.371696 1 He s 4 0.371696 2 He s - - Vector 2 Occ=2.000000D+00 E=-5.409715D-01 Symmetry=a2u - MO Center= 0.0D+00, 0.0D+00, 3.2D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.416888 1 He s 3 -0.416888 2 He s - 2 0.378528 1 He s 4 -0.378528 2 He s - - Vector 3 Occ=0.000000D+00 E= 9.960097D-01 Symmetry=a1g - MO Center= 0.0D+00, 0.0D+00, 1.8D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.807799 1 He s 3 0.807799 2 He s - 2 -0.777178 1 He s 4 -0.777178 2 He s - - Vector 4 Occ=0.000000D+00 E= 1.208074D+00 Symmetry=a2u - MO Center= 0.0D+00, 0.0D+00, -1.6D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 -0.902857 1 He s 4 0.902857 2 He s - 1 0.834483 1 He s 3 -0.834483 2 He s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 32.031824828162 0.000000000000 0.000000000000 - 0.000000000000 32.031824828162 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -2.000000 -2.000000 4.000000 - - 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 -1.598354 -0.799177 -0.799177 0.000000 - 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 -1.598354 -0.799177 -0.799177 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -1.608362 -8.806935 -8.806935 16.005509 - - - Parallel integral file used 1 records with 0 large values - - Line search: - step= 1.00 grad=-7.3D-04 hess= 2.4D-04 energy= -5.653523 mode=downhill - new step= 1.54 predicted energy= -5.653594 - - -------- - Step 2 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 he 2.0000 0.00000000 0.00000000 -1.09247214 - 2 he 2.0000 0.00000000 0.00000000 1.09247214 - - Atomic Mass - ----------- - - he 4.002600 - - - Effective nuclear repulsion energy (a.u.) 0.9687702424 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - Symmetry information - -------------------- - - Group name D4h - Group number 28 - Group order 16 - No. of unique centers 1 - - Symmetry unique atoms - - 1 - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - he 6-31g 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1g 2 - a1u 0 - a2g 0 - a2u 2 - b1g 0 - b1u 0 - b2g 0 - b2u 0 - eg 0 - eu 0 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 4 - Alpha electrons : 2 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 - AO basis - number of functions: 4 - number of shells: 4 - Convergence on energy requested: 1.00D-07 - 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: fine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - he 0.35 70 7.0 590 - Grid pruning is: on - Number of quadrature shells: 70 - 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 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-11 - AO Gaussian exp screening on grid/accAOfunc: 16 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-12 - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g - 6 b1u 7 b2g 8 b2u 9 eg 10 eu - - Orbital symmetries: - - 1 a1g 2 a2u 3 a1g 4 a2u - - Time after variat. SCF: 3.0 - Time prior to 1st pass: 3.0 - - #quartets = 3.700D+01 #integrals = 3.700D+01 #direct = 0.0% #cached =100.0% - - - Integral file = ./rest.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 275725 - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = ./rest.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 1470420 - - Grid integrated density: 3.999999987500 - Requested integration accuracy: 0.10E-13 - nelec 4.00000000000000 - Resetting Diis - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.78 12778770 - Stack Space remaining (MW): 13.11 13107060 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.6536482586 -6.62D+00 3.55D-04 3.26D-06 3.0 - Grid integrated density: 3.999999987494 - Requested integration accuracy: 0.10E-13 - nelec 4.00000000000000 - d= 0,ls=0.0,diis 2 -5.6536487269 -4.68D-07 3.06D-05 2.43D-08 3.1 - Grid integrated density: 3.999999987496 - Requested integration accuracy: 0.10E-13 - nelec 4.00000000000000 - d= 0,ls=0.0,diis 3 -5.6536487293 -2.39D-09 7.99D-06 3.03D-09 3.1 - - - Total DFT energy = -5.653648729266 - One electron energy = -9.663471535606 - Coulomb energy = 5.006187140349 - Exchange-Corr. energy = -1.965134576436 - Nuclear repulsion energy = 0.968770242428 - - Numeric. integr. density = 3.999999987496 - - Total iterative time = 0.1s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1g 1.0 1.0 - a1u 0.0 0.0 - a2g 0.0 0.0 - a2u 1.0 1.0 - b1g 0.0 0.0 - b1u 0.0 0.0 - b2g 0.0 0.0 - b2u 0.0 0.0 - eg 0.0 0.0 - eu 0.0 0.0 - - xlm distr 1 24 1 4 - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-5.698513D-01 Symmetry=a1g - MO Center= 0.0D+00, 0.0D+00, 3.7D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.398364 1 He s 3 0.398364 2 He s - 2 0.372857 1 He s 4 0.372857 2 He s - - Vector 2 Occ=2.000000D+00 E=-5.432613D-01 Symmetry=a2u - MO Center= 0.0D+00, 0.0D+00, -3.6D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.415983 1 He s 3 -0.415983 2 He s - 2 0.377196 1 He s 4 -0.377196 2 He s - - Vector 3 Occ=0.000000D+00 E= 9.993373D-01 Symmetry=a1g - MO Center= 0.0D+00, 0.0D+00, 4.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.808426 1 He s 3 0.808426 2 He s - 2 -0.783488 1 He s 4 -0.783488 2 He s - - Vector 4 Occ=0.000000D+00 E= 1.199515D+00 Symmetry=a2u - MO Center= 0.0D+00, 0.0D+00, -3.8D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 -0.893664 1 He s 4 0.893664 2 He s - 1 0.832868 1 He s 3 -0.832868 2 He s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 34.118552498705 0.000000000000 0.000000000000 - 0.000000000000 34.118552498705 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -2.000000 -2.000000 4.000000 - - 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 -1.598541 -0.799271 -0.799271 0.000000 - 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 -1.598541 -0.799271 -0.799271 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -1.604605 -9.326400 -9.326400 17.048195 - - - Parallel integral file used 1 records with 0 large values - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 4 - Alpha electrons : 2 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 - AO basis - number of functions: 4 - number of shells: 4 - Convergence on energy requested: 1.00D-07 - 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: fine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - he 0.35 70 7.0 590 - Grid pruning is: on - Number of quadrature shells: 70 - 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 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-11 - AO Gaussian exp screening on grid/accAOfunc: 16 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-12 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - BBBB bgj_rtdb 0 - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 he 0.000000 0.000000 -2.064473 0.000000 0.000000 0.000701 - 2 he 0.000000 0.000000 2.064473 0.000000 0.000000 -0.000701 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.00 | - ---------------------------------------- - | WALL | 0.00 | 0.00 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -5.65364873 -6.2D-04 0.00070 0.00040 0.10512 0.18207 3.1 - - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - he 6-31g 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1g 2 - a1u 0 - a2g 0 - a2u 2 - b1g 0 - b1u 0 - b2g 0 - b2u 0 - eg 0 - eu 0 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 4 - Alpha electrons : 2 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 - AO basis - number of functions: 4 - number of shells: 4 - Convergence on energy requested: 1.00D-07 - 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: fine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - he 0.35 70 7.0 590 - Grid pruning is: on - Number of quadrature shells: 70 - 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 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-11 - AO Gaussian exp screening on grid/accAOfunc: 16 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-12 - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g - 6 b1u 7 b2g 8 b2u 9 eg 10 eu - - Orbital symmetries: - - 1 a1g 2 a2u 3 a1g 4 a2u - - Time after variat. SCF: 3.1 - Time prior to 1st pass: 3.1 - - #quartets = 3.700D+01 #integrals = 3.700D+01 #direct = 0.0% #cached =100.0% - - - Integral file = ./rest.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 275725 - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = ./rest.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 1470420 - - Grid integrated density: 3.999999985116 - Requested integration accuracy: 0.10E-13 - nelec 4.00000000000000 - Resetting Diis - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.78 12778770 - Stack Space remaining (MW): 13.11 13107060 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.6537038187 -6.60D+00 1.82D-04 8.60D-07 3.1 - Grid integrated density: 3.999999985117 - Requested integration accuracy: 0.10E-13 - nelec 4.00000000000000 - d= 0,ls=0.0,diis 2 -5.6537039399 -1.21D-07 2.04D-05 1.07D-08 3.2 - Grid integrated density: 3.999999985117 - Requested integration accuracy: 0.10E-13 - nelec 4.00000000000000 - d= 0,ls=0.0,diis 3 -5.6537039410 -1.05D-09 5.31D-06 1.34D-09 3.2 - - - Total DFT energy = -5.653703940982 - One electron energy = -9.615294510903 - Coulomb energy = 4.981781052399 - Exchange-Corr. energy = -1.964723488203 - Nuclear repulsion energy = 0.944533005725 - - Numeric. integr. density = 3.999999985117 - - Total iterative time = 0.1s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1g 1.0 1.0 - a1u 0.0 0.0 - a2g 0.0 0.0 - a2u 1.0 1.0 - b1g 0.0 0.0 - b1u 0.0 0.0 - b2g 0.0 0.0 - b2u 0.0 0.0 - eg 0.0 0.0 - eu 0.0 0.0 - - xlm distr 1 24 1 4 - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-5.682691D-01 Symmetry=a1g - MO Center= 0.0D+00, 0.0D+00, 5.1D-17, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.399056 1 He s 3 0.399056 2 He s - 2 0.373652 1 He s 4 0.373652 2 He s - - Vector 2 Occ=2.000000D+00 E=-5.448961D-01 Symmetry=a2u - MO Center= 0.0D+00, 0.0D+00, -3.5D-18, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.415292 1 He s 3 -0.415292 2 He s - 2 0.376305 1 He s 4 -0.376305 2 He s - - Vector 3 Occ=0.000000D+00 E= 1.003034D+00 Symmetry=a1g - MO Center= 0.0D+00, 0.0D+00, -2.0D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.809078 1 He s 3 0.809078 2 He s - 2 -0.788433 1 He s 4 -0.788433 2 He s - - Vector 4 Occ=0.000000D+00 E= 1.192065D+00 Symmetry=a2u - MO Center= 0.0D+00, 0.0D+00, 3.0D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 -0.886816 1 He s 4 0.886816 2 He s - 1 0.831529 1 He s 3 -0.831529 2 He s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 35.892019996970 0.000000000000 0.000000000000 - 0.000000000000 35.892019996970 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -2.000000 -2.000000 4.000000 - - 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 -1.598645 -0.799323 -0.799323 0.000000 - 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 -1.598645 -0.799323 -0.799323 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -1.602337 -9.768345 -9.768345 17.934353 - - - Parallel integral file used 1 records with 0 large values - - Line search: - step= 1.00 grad=-7.4D-05 hess= 1.9D-05 energy= -5.653704 mode=downhill - new step= 1.95 predicted energy= -5.653721 - - -------- - Step 3 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 he 2.0000 0.00000000 0.00000000 -1.14708465 - 2 he 2.0000 0.00000000 0.00000000 1.14708465 - - Atomic Mass - ----------- - - he 4.002600 - - - Effective nuclear repulsion energy (a.u.) 0.9226472469 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - Symmetry information - -------------------- - - Group name D4h - Group number 28 - Group order 16 - No. of unique centers 1 - - Symmetry unique atoms - - 1 - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - he 6-31g 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1g 2 - a1u 0 - a2g 0 - a2u 2 - b1g 0 - b1u 0 - b2g 0 - b2u 0 - eg 0 - eu 0 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 4 - Alpha electrons : 2 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 - AO basis - number of functions: 4 - number of shells: 4 - Convergence on energy requested: 1.00D-07 - 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: fine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - he 0.35 70 7.0 590 - Grid pruning is: on - Number of quadrature shells: 70 - 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 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-11 - AO Gaussian exp screening on grid/accAOfunc: 16 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-12 - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g - 6 b1u 7 b2g 8 b2u 9 eg 10 eu - - Orbital symmetries: - - 1 a1g 2 a2u 3 a1g 4 a2u - - Time after variat. SCF: 3.2 - Time prior to 1st pass: 3.2 - - #quartets = 3.700D+01 #integrals = 3.700D+01 #direct = 0.0% #cached =100.0% - - - Integral file = ./rest.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 275725 - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = ./rest.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 1470420 - - Grid integrated density: 4.000000037580 - Requested integration accuracy: 0.10E-13 - nelec 4.00000000000000 - Resetting Diis - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.78 12778770 - Stack Space remaining (MW): 13.11 13107060 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.6537277190 -6.58D+00 9.32D-05 2.27D-07 3.2 - Grid integrated density: 4.000000037580 - Requested integration accuracy: 0.10E-13 - nelec 4.00000000000000 - d= 0,ls=0.0,diis 2 -5.6537277490 -3.00D-08 1.62D-05 6.82D-09 3.2 - Grid integrated density: 4.000000037580 - Requested integration accuracy: 0.10E-13 - nelec 4.00000000000000 - d= 0,ls=0.0,diis 3 -5.6537277497 -6.69D-10 4.24D-06 8.52D-10 3.2 - - - Total DFT energy = -5.653727749700 - One electron energy = -9.571736783739 - Coulomb energy = 4.959774329136 - Exchange-Corr. energy = -1.964412541970 - Nuclear repulsion energy = 0.922647246873 - - Numeric. integr. density = 4.000000037580 - - Total iterative time = 0.1s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1g 1.0 1.0 - a1u 0.0 0.0 - a2g 0.0 0.0 - a2u 1.0 1.0 - b1g 0.0 0.0 - b1u 0.0 0.0 - b2g 0.0 0.0 - b2u 0.0 0.0 - eg 0.0 0.0 - eu 0.0 0.0 - - xlm distr 1 24 1 4 - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-5.669326D-01 Symmetry=a1g - MO Center= 0.0D+00, 0.0D+00, 6.1D-15, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.399673 1 He s 3 0.399673 2 He s - 2 0.374281 1 He s 4 0.374281 2 He s - - Vector 2 Occ=2.000000D+00 E=-5.462587D-01 Symmetry=a2u - MO Center= 0.0D+00, 0.0D+00, -6.2D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.414681 1 He s 3 -0.414681 2 He s - 2 0.375610 1 He s 4 -0.375610 2 He s - - Vector 3 Occ=0.000000D+00 E= 1.007152D+00 Symmetry=a1g - MO Center= 0.0D+00, 0.0D+00, -1.2D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.809767 1 He s 3 0.809767 2 He s - 2 -0.792868 1 He s 4 -0.792868 2 He s - - Vector 4 Occ=0.000000D+00 E= 1.184851D+00 Symmetry=a2u - MO Center= 0.0D+00, 0.0D+00, 9.2D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 -0.880912 1 He s 4 0.880912 2 He s - 1 0.830285 1 He s 3 -0.830285 2 He s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 37.614976747411 0.000000000000 0.000000000000 - 0.000000000000 37.614976747411 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -2.000000 -2.000000 4.000000 - - 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 -1.598711 -0.799356 -0.799356 0.000000 - 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 -1.598711 -0.799356 -0.799356 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -1.600747 -10.198009 -10.198009 18.795271 - - - Parallel integral file used 1 records with 0 large values - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 4 - Alpha electrons : 2 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 - AO basis - number of functions: 4 - number of shells: 4 - Convergence on energy requested: 1.00D-07 - 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: fine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - he 0.35 70 7.0 590 - Grid pruning is: on - Number of quadrature shells: 70 - 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 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-11 - AO Gaussian exp screening on grid/accAOfunc: 16 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-12 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - BBBB bgj_rtdb 0 - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 he 0.000000 0.000000 -2.167676 0.000000 0.000000 0.000127 - 2 he 0.000000 0.000000 2.167676 0.000000 0.000000 -0.000127 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.00 | - ---------------------------------------- - | WALL | 0.00 | 0.00 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -5.65372775 -7.9D-05 0.00013 0.00007 0.05958 0.10320 3.3 - ok ok - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - he 6-31g 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1g 2 - a1u 0 - a2g 0 - a2u 2 - b1g 0 - b1u 0 - b2g 0 - b2u 0 - eg 0 - eu 0 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 4 - Alpha electrons : 2 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 - AO basis - number of functions: 4 - number of shells: 4 - Convergence on energy requested: 1.00D-07 - 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: fine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - he 0.35 70 8.0 590 - Grid pruning is: on - Number of quadrature shells: 70 - 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 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-11 - AO Gaussian exp screening on grid/accAOfunc: 16 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-12 - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g - 6 b1u 7 b2g 8 b2u 9 eg 10 eu - - Orbital symmetries: - - 1 a1g 2 a2u 3 a1g 4 a2u - - Time after variat. SCF: 3.3 - Time prior to 1st pass: 3.3 - - #quartets = 3.700D+01 #integrals = 3.700D+01 #direct = 0.0% #cached =100.0% - - - Integral file = ./rest.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 275725 - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = ./rest.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 1470420 - - Grid integrated density: 3.999999999237 - Requested integration accuracy: 0.10E-13 - nelec 4.00000000000000 - Resetting Diis - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.78 12778770 - Stack Space remaining (MW): 13.11 13107060 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.6537315962 -6.57D+00 2.26D-05 1.33D-08 3.3 - Grid integrated density: 3.999999999236 - Requested integration accuracy: 0.10E-13 - nelec 4.00000000000000 - d= 0,ls=0.0,diis 2 -5.6537315977 -1.46D-09 6.57D-06 1.12D-09 3.3 - - - Total DFT energy = -5.653731597670 - One electron energy = -9.552615635959 - Coulomb energy = 4.950155459237 - Exchange-Corr. energy = -1.964308598039 - Nuclear repulsion energy = 0.913037177091 - - Numeric. integr. density = 3.999999999236 - - Total iterative time = 0.1s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1g 1.0 1.0 - a1u 0.0 0.0 - a2g 0.0 0.0 - a2u 1.0 1.0 - b1g 0.0 0.0 - b1u 0.0 0.0 - b2g 0.0 0.0 - b2u 0.0 0.0 - eg 0.0 0.0 - eu 0.0 0.0 - - xlm distr 1 24 1 4 - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-5.663695D-01 Symmetry=a1g - MO Center= 0.0D+00, 0.0D+00, -3.9D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.399940 1 He s 3 0.399940 2 He s - 2 0.374531 1 He s 4 0.374531 2 He s - - Vector 2 Occ=2.000000D+00 E=-5.468191D-01 Symmetry=a2u - MO Center= 0.0D+00, 0.0D+00, 3.7D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.414415 1 He s 3 -0.414415 2 He s - 2 0.375339 1 He s 4 -0.375339 2 He s - - Vector 3 Occ=0.000000D+00 E= 1.009182D+00 Symmetry=a1g - MO Center= 0.0D+00, 0.0D+00, 6.9D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.810096 1 He s 3 0.810096 2 He s - 2 -0.794797 1 He s 4 -0.794797 2 He s - - Vector 4 Occ=0.000000D+00 E= 1.181565D+00 Symmetry=a2u - MO Center= 0.0D+00, 0.0D+00, -9.5D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 -0.878409 1 He s 4 0.878409 2 He s - 1 0.829734 1 He s 3 -0.829734 2 He s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 38.410968263227 0.000000000000 0.000000000000 - 0.000000000000 38.410968263227 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -2.000000 -2.000000 4.000000 - - 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 -1.598737 -0.799368 -0.799368 0.000000 - 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 -1.598737 -0.799368 -0.799368 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -1.600180 -10.396594 -10.396594 19.193009 - - - Parallel integral file used 1 records with 0 large values - - Line search: - step= 1.00 grad=-5.8D-06 hess= 1.9D-06 energy= -5.653732 mode=accept - new step= 1.00 predicted energy= -5.653732 - - -------- - Step 4 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 he 2.0000 0.00000000 0.00000000 -1.15915816 - 2 he 2.0000 0.00000000 0.00000000 1.15915816 - - Atomic Mass - ----------- - - he 4.002600 - - - Effective nuclear repulsion energy (a.u.) 0.9130371771 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - Symmetry information - -------------------- - - Group name D4h - Group number 28 - Group order 16 - No. of unique centers 1 - - Symmetry unique atoms - - 1 - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - he 6-31g 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1g 2 - a1u 0 - a2g 0 - a2u 2 - b1g 0 - b1u 0 - b2g 0 - b2u 0 - eg 0 - eu 0 - - - The DFT is already converged - - Total DFT energy = -5.653731597670 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 4 - Alpha electrons : 2 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 - AO basis - number of functions: 4 - number of shells: 4 - Convergence on energy requested: 1.00D-07 - 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: fine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - he 0.35 70 8.0 590 - Grid pruning is: on - Number of quadrature shells: 70 - 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 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-11 - AO Gaussian exp screening on grid/accAOfunc: 16 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-12 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - BBBB bgj_rtdb 0 - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 he 0.000000 0.000000 -2.190491 0.000000 0.000000 0.000045 - 2 he 0.000000 0.000000 2.190491 0.000000 0.000000 -0.000045 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.00 | - ---------------------------------------- - | WALL | 0.00 | 0.00 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -5.65373160 -3.8D-06 0.00004 0.00003 0.01317 0.02282 3.4 - ok ok - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - he 6-31g 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1g 2 - a1u 0 - a2g 0 - a2u 2 - b1g 0 - b1u 0 - b2g 0 - b2u 0 - eg 0 - eu 0 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 4 - Alpha electrons : 2 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 - AO basis - number of functions: 4 - number of shells: 4 - Convergence on energy requested: 1.00D-07 - 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: fine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - he 0.35 70 8.0 590 - Grid pruning is: on - Number of quadrature shells: 70 - 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 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-11 - AO Gaussian exp screening on grid/accAOfunc: 16 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-12 - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g - 6 b1u 7 b2g 8 b2u 9 eg 10 eu - - Orbital symmetries: - - 1 a1g 2 a2u 3 a1g 4 a2u - - Time after variat. SCF: 3.4 - Time prior to 1st pass: 3.4 - - #quartets = 3.700D+01 #integrals = 3.700D+01 #direct = 0.0% #cached =100.0% - - - Integral file = ./rest.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 275725 - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = ./rest.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 1470420 - - Grid integrated density: 3.999999981303 - Requested integration accuracy: 0.10E-13 - nelec 4.00000000000000 - Resetting Diis - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.78 12778770 - Stack Space remaining (MW): 13.11 13107060 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.6537322101 -6.56D+00 1.20D-05 3.75D-09 3.4 - Grid integrated density: 3.999999981302 - Requested integration accuracy: 0.10E-13 - nelec 4.00000000000000 - d= 0,ls=0.0,diis 2 -5.6537322104 -3.67D-10 4.23D-06 4.64D-10 3.4 - - - Total DFT energy = -5.653732210419 - One electron energy = -9.542304210425 - Coulomb energy = 4.944954079292 - Exchange-Corr. energy = -1.964245378749 - Nuclear repulsion energy = 0.907863299462 - - Numeric. integr. density = 3.999999981302 - - Total iterative time = 0.1s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1g 1.0 1.0 - a1u 0.0 0.0 - a2g 0.0 0.0 - a2u 1.0 1.0 - b1g 0.0 0.0 - b1u 0.0 0.0 - b2g 0.0 0.0 - b2u 0.0 0.0 - eg 0.0 0.0 - eu 0.0 0.0 - - xlm distr 1 24 1 4 - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-5.660769D-01 Symmetry=a1g - MO Center= 0.0D+00, 0.0D+00, -9.8D-19, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.400085 1 He s 3 0.400085 2 He s - 2 0.374658 1 He s 4 0.374658 2 He s - - Vector 2 Occ=2.000000D+00 E=-5.471161D-01 Symmetry=a2u - MO Center= 0.0D+00, 0.0D+00, -1.7D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.414274 1 He s 3 -0.414274 2 He s - 2 0.375201 1 He s 4 -0.375201 2 He s - - Vector 3 Occ=0.000000D+00 E= 1.010323D+00 Symmetry=a1g - MO Center= 0.0D+00, 0.0D+00, -1.5D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.810278 1 He s 3 0.810278 2 He s - 2 -0.795829 1 He s 4 -0.795829 2 He s - - Vector 4 Occ=0.000000D+00 E= 1.179765D+00 Symmetry=a2u - MO Center= 0.0D+00, 0.0D+00, 1.8D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 -0.877087 1 He s 4 0.877087 2 He s - 1 0.829437 1 He s 3 -0.829437 2 He s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 38.850021008703 0.000000000000 0.000000000000 - 0.000000000000 38.850021008703 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -2.000000 -2.000000 4.000000 - - 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 -1.598745 -0.799372 -0.799372 0.000000 - 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 -1.598745 -0.799372 -0.799372 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -1.599901 -10.506147 -10.506147 19.412392 - - - Parallel integral file used 1 records with 0 large values - - Line search: - step= 1.00 grad=-1.1D-06 hess= 5.1D-07 energy= -5.653732 mode=accept - new step= 1.00 predicted energy= -5.653732 - - -------- - Step 5 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 he 2.0000 0.00000000 0.00000000 -1.16576416 - 2 he 2.0000 0.00000000 0.00000000 1.16576416 - - Atomic Mass - ----------- - - he 4.002600 - - - Effective nuclear repulsion energy (a.u.) 0.9078632995 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - Symmetry information - -------------------- - - Group name D4h - Group number 28 - Group order 16 - No. of unique centers 1 - - Symmetry unique atoms - - 1 - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - he 6-31g 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1g 2 - a1u 0 - a2g 0 - a2u 2 - b1g 0 - b1u 0 - b2g 0 - b2u 0 - eg 0 - eu 0 - - - The DFT is already converged - - Total DFT energy = -5.653732210419 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 4 - Alpha electrons : 2 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 - AO basis - number of functions: 4 - number of shells: 4 - Convergence on energy requested: 1.00D-07 - 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: fine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - he 0.35 70 8.0 590 - Grid pruning is: on - Number of quadrature shells: 70 - 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 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-11 - AO Gaussian exp screening on grid/accAOfunc: 16 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-12 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - BBBB bgj_rtdb 0 - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 he 0.000000 0.000000 -2.202975 0.000000 0.000000 0.000005 - 2 he 0.000000 0.000000 2.202975 0.000000 0.000000 -0.000005 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.00 | - ---------------------------------------- - | WALL | 0.00 | 0.00 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -5.65373221 -6.1D-07 0.00001 0.00000 0.00721 0.01248 3.5 - ok ok - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - he 6-31g 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1g 2 - a1u 0 - a2g 0 - a2u 2 - b1g 0 - b1u 0 - b2g 0 - b2u 0 - eg 0 - eu 0 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 4 - Alpha electrons : 2 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 - AO basis - number of functions: 4 - number of shells: 4 - Convergence on energy requested: 1.00D-07 - 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: fine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - he 0.35 70 8.0 590 - Grid pruning is: on - Number of quadrature shells: 70 - 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 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-11 - AO Gaussian exp screening on grid/accAOfunc: 16 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-12 - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g - 6 b1u 7 b2g 8 b2u 9 eg 10 eu - - Orbital symmetries: - - 1 a1g 2 a2u 3 a1g 4 a2u - - Time after variat. SCF: 3.5 - Time prior to 1st pass: 3.5 - - #quartets = 3.700D+01 #integrals = 3.700D+01 #direct = 0.0% #cached =100.0% - - - Integral file = ./rest.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 275725 - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = ./rest.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 1470420 - - Grid integrated density: 3.999999979011 - Requested integration accuracy: 0.10E-13 - nelec 4.00000000000000 - Resetting Diis - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.78 12778770 - Stack Space remaining (MW): 13.11 13107060 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.6537322192 -6.56D+00 2.78D-06 2.00D-10 3.5 - Grid integrated density: 3.999999979011 - Requested integration accuracy: 0.10E-13 - nelec 4.00000000000000 - d= 0,ls=0.0,diis 2 -5.6537322192 -1.98D-11 9.83D-07 2.50D-11 3.5 - - - Total DFT energy = -5.653732219176 - One electron energy = -9.540911000370 - Coulomb energy = 4.944245471551 - Exchange-Corr. energy = -1.964233311790 - Nuclear repulsion energy = 0.907166621433 - - Numeric. integr. density = 3.999999979011 - - Total iterative time = 0.1s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1g 1.0 1.0 - a1u 0.0 0.0 - a2g 0.0 0.0 - a2u 1.0 1.0 - b1g 0.0 0.0 - b1u 0.0 0.0 - b2g 0.0 0.0 - b2u 0.0 0.0 - eg 0.0 0.0 - eu 0.0 0.0 - - xlm distr 1 24 1 4 - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-5.660396D-01 Symmetry=a1g - MO Center= 0.0D+00, 0.0D+00, 5.9D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.400105 1 He s 3 0.400105 2 He s - 2 0.374674 1 He s 4 0.374674 2 He s - - Vector 2 Occ=2.000000D+00 E=-5.471574D-01 Symmetry=a2u - MO Center= 0.0D+00, 0.0D+00, -5.8D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.414255 1 He s 3 -0.414255 2 He s - 2 0.375182 1 He s 4 -0.375182 2 He s - - Vector 3 Occ=0.000000D+00 E= 1.010478D+00 Symmetry=a1g - MO Center= 0.0D+00, 0.0D+00, -2.8D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.810303 1 He s 3 0.810303 2 He s - 2 -0.795968 1 He s 4 -0.795968 2 He s - - Vector 4 Occ=0.000000D+00 E= 1.179520D+00 Symmetry=a2u - MO Center= 0.0D+00, 0.0D+00, 4.7D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 -0.876910 1 He s 4 0.876910 2 He s - 1 0.829397 1 He s 3 -0.829397 2 He s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 38.909715332413 0.000000000000 0.000000000000 - 0.000000000000 38.909715332413 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -2.000000 -2.000000 4.000000 - - 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 -1.598744 -0.799372 -0.799372 0.000000 - 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 -1.598744 -0.799372 -0.799372 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -1.599862 -10.521041 -10.521041 19.442220 - - - Parallel integral file used 1 records with 0 large values - - Line search: - step= 1.00 grad=-1.8D-08 hess= 9.4D-09 energy= -5.653732 mode=accept - new step= 1.00 predicted energy= -5.653732 - - -------- - Step 6 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 he 2.0000 0.00000000 0.00000000 -1.16665943 - 2 he 2.0000 0.00000000 0.00000000 1.16665943 - - Atomic Mass - ----------- - - he 4.002600 - - - Effective nuclear repulsion energy (a.u.) 0.9071666214 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - Symmetry information - -------------------- - - Group name D4h - Group number 28 - Group order 16 - No. of unique centers 1 - - Symmetry unique atoms - - 1 - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - he 6-31g 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1g 2 - a1u 0 - a2g 0 - a2u 2 - b1g 0 - b1u 0 - b2g 0 - b2u 0 - eg 0 - eu 0 - - - The DFT is already converged - - Total DFT energy = -5.653732219176 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 4 - Alpha electrons : 2 - Beta electrons : 2 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 - AO basis - number of functions: 4 - number of shells: 4 - Convergence on energy requested: 1.00D-07 - 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: fine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - he 0.35 70 8.0 590 - Grid pruning is: on - Number of quadrature shells: 70 - 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 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-11 - AO Gaussian exp screening on grid/accAOfunc: 16 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-12 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - BBBB bgj_rtdb 0 - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 he 0.000000 0.000000 -2.204667 0.000000 0.000000 0.000000 - 2 he 0.000000 0.000000 2.204667 0.000000 0.000000 -0.000000 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.00 | - ---------------------------------------- - | WALL | 0.00 | 0.00 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -5.65373222 -8.8D-09 0.00000 0.00000 0.00098 0.00169 3.5 - ok ok ok ok - - - ---------------------- - Optimization converged - ---------------------- - - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -5.65373222 -8.8D-09 0.00000 0.00000 0.00098 0.00169 3.5 - ok ok ok ok - - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 he 2.0000 0.00000000 0.00000000 -1.16665943 - 2 he 2.0000 0.00000000 0.00000000 1.16665943 - - Atomic Mass - ----------- - - he 4.002600 - - - Effective nuclear repulsion energy (a.u.) 0.9071666214 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - Symmetry information - -------------------- - - Group name D4h - Group number 28 - Group order 16 - No. of unique centers 1 - - Symmetry unique atoms - - 1 - - - Task times cpu: 1.6s wall: 1.0s + Task times cpu: 0.8s wall: 1.1s NWChem Input Module @@ -7828,11 +785,11 @@ Iterative solution of linear equations ------------------------------ create destroy get put acc scatter gather read&inc -calls: 3452 3452 9.73e+04 1.71e+04 7.42e+04 301 0 5928 -number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 -bytes total: 1.56e+07 3.12e+06 1.24e+07 3.20e+02 0.00e+00 4.74e+04 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 144832 bytes +calls: 366 366 1.07e+04 1396 1.18e+04 74 0 238 +number of processes/call 1.11e+00 1.84e+00 1.28e+00 0.00e+00 0.00e+00 +bytes total: 2.09e+06 3.01e+05 2.15e+06 0.00e+00 0.00e+00 1.90e+03 +bytes remote: 8.98e+04 6.85e+04 1.09e+06 -3.20e+02 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 71136 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks @@ -7842,11 +799,11 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 26 53 + maximum number of blocks 26 49 current total bytes 0 0 - maximum total bytes 5187872 63869336 - maximum total K-bytes 5188 63870 - maximum total M-bytes 6 64 + maximum total bytes 6367568 63869320 + maximum total K-bytes 6368 63870 + maximum total M-bytes 7 64 CITATION @@ -7883,4 +840,4 @@ MA usage statistics: K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 6.3s wall: 3.6s + Total times cpu: 0.8s wall: 1.1s diff --git a/QA/tests/dft_hess_start/dft_hess_start.nw b/QA/tests/dft_hess_start/dft_hess_start.nw new file mode 100644 index 0000000000..b0cc0a5d6e --- /dev/null +++ b/QA/tests/dft_hess_start/dft_hess_start.nw @@ -0,0 +1,19 @@ +echo + +start rest + +geometry units au + O 0.00000000 0.00000000 0.20754950 + H -1.51015507 0.00000000 -0.87899878 + H 1.51015507 0.00000000 -0.87899878 +end + +basis + * library 6-31g +end + +dft;convergence energy 1d-11;grid xfine;end + +task dft freq + + diff --git a/QA/tests/dft_hess_start/dft_hess_start.out b/QA/tests/dft_hess_start/dft_hess_start.out new file mode 100644 index 0000000000..98fece7e5d --- /dev/null +++ b/QA/tests/dft_hess_start/dft_hess_start.out @@ -0,0 +1,996 @@ + argument 1 = /home/edo/park/nwchem-6.8/QA/tests/dft_hess_start/dft_hess_start.nw + + + +============================== echo of input deck ============================== +echo + +start rest + +permanent_dir /tmp + +geometry units au + O 0.00000000 0.00000000 0.20754950 + H -1.51015507 0.00000000 -0.87899878 + H 1.51015507 0.00000000 -0.87899878 +end + +basis + * library 6-31g +end + +dft;convergence energy 1d-11;grid xfine;end + +task dft freq + + +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.8 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2017 + 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 = lagrange + program = /home/edo/park/nwchem-6.8/bin/LINUX64/nwchem + date = Wed Sep 13 14:10:53 2017 + + compiled = Wed_Sep_13_11:12:04_2017 + source = /home/edo/park/nwchem-6.8 + nwchem branch = 6.8 + nwchem revision = 29434 + ga revision = N/A + input = /home/edo/park/nwchem-6.8/QA/tests/dft_hess_start/dft_hess_start.nw + prefix = rest. + data base = /tmp/rest.db + status = startup + nproc = 3 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107200 doubles = 100.0 Mbytes + stack = 13107197 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428797 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = /tmp + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + C2V symmetry detected + + ------ + auto-z + ------ + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + + 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 0.21730966 + 2 H 1.0000 -1.51015507 0.00000000 -0.86923862 + 3 H 1.0000 1.51015507 0.00000000 -0.86923862 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 8.9313091726 + + 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 0.98449 + 2 Stretch 1 3 0.98449 + 3 Bend 2 1 3 108.53038 + + + XYZ format geometry + ------------------- + 3 + geometry + O 0.00000000 0.00000000 0.11499533 + H -0.79913971 0.00000000 -0.45998130 + H 0.79913971 0.00000000 -0.45998130 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | a.u. + ------------------------------------------------------------------------------ + 2 H | 1 O | 1.86042 | 1.86042 + 3 H | 1 O | 1.86042 | 1.86042 + ------------------------------------------------------------------------------ + number of included internuclear distances: 2 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 O | 3 H | 108.53 + ------------------------------------------------------------------------------ + number of included internuclear angles: 1 + ============================================================================== + + + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * 6-31g on all atoms + + + + + NWChem Nuclear Hessian and Frequency Analysis + --------------------------------------------- + + + + NWChem Analytic Hessian + ----------------------- + + + NWChem DFT Module + ----------------- + + + Basis "ao 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 + + 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 + ---------------- ------------------------------ ------ --------------------- + O 6-31g 5 9 3s2p + H 6-31g 2 2 2s + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31g 5 9 3s2p + H 6-31g 2 2 2s + + + Caching 1-el integrals + tol_rho modified to match energy + convergence criterion. + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 13 + number of shells: 9 + Convergence on energy requested: 1.00D-11 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 1.00D-06 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 7.0 1454 + H 0.35 100 8.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + 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 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-14 + AO Gaussian exp screening on grid/accAOfunc: 25 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-12 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -75.75081731 + + Non-variational initial energy + ------------------------------ + + Total energy = -75.862955 + 1-e energy = -121.306760 + 2-e energy = 36.512497 + HOMO = -0.460893 + LUMO = 0.106695 + + Time after variat. SCF: 0.2 + Time prior to 1st pass: 0.2 + + #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./rest.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 57314 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./rest.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 54 Max. recs in file = 305657 + + Grid integrated density: 9.999999991841 + Requested integration accuracy: 0.10E-13 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.31 12311232 + Stack Space remaining (MW): 13.11 13106972 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -75.7815711391 -8.47D+01 7.06D-02 4.29D-01 0.3 + Grid integrated density: 9.999999972383 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 2 -75.7366578370 4.49D-02 4.44D-02 8.70D-01 0.4 + Grid integrated density: 10.000000013395 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 3 -75.8177134120 -8.11D-02 5.05D-03 2.43D-02 0.4 + Grid integrated density: 10.000000013165 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 4 -75.8198896018 -2.18D-03 6.26D-04 8.05D-05 0.5 + Grid integrated density: 10.000000013146 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 5 -75.8199006906 -1.11D-05 1.44D-05 1.54D-07 0.5 + Grid integrated density: 10.000000013147 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 6 -75.8199007072 -1.66D-08 1.69D-06 2.86D-09 0.5 + Grid integrated density: 10.000000013147 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 7 -75.8199007075 -2.49D-10 2.59D-07 3.49D-11 0.6 + Grid integrated density: 10.000000013147 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 8 -75.8199007075 -3.60D-12 1.51D-09 1.24D-16 0.6 + + + Total DFT energy = -75.819900707478 + One electron energy = -122.558438752675 + Coulomb energy = 46.562561049629 + Exchange-Corr. energy = -8.755332177081 + Nuclear repulsion energy = 8.931309172649 + + Numeric. integr. density = 10.000000013147 + + Total iterative time = 0.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.859150D+01 + MO Center= 4.3D-14, 2.3D-16, 1.1D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.994160 1 O s 2 0.033225 1 O s + + Vector 2 Occ=2.000000D+00 E=-9.052288D-01 + MO Center= 1.2D-10, 5.7D-14, -1.2D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.460388 1 O s 2 0.453557 1 O s + 1 -0.210257 1 O s 5 -0.159113 1 O pz + 10 0.144356 2 H s 12 0.144356 3 H s + 9 -0.077907 1 O pz + + Vector 3 Occ=2.000000D+00 E=-4.735327D-01 + MO Center= -5.5D-11, -5.1D-25, -1.1D-01, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.516411 1 O px 10 -0.257335 2 H s + 12 0.257335 3 H s 7 0.238284 1 O px + 11 -0.153788 2 H s 13 0.153788 3 H s + + Vector 4 Occ=2.000000D+00 E=-2.856703D-01 + MO Center= 5.0D-11, 6.8D-14, 2.5D-01, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.544363 1 O pz 9 0.387223 1 O pz + 6 0.375168 1 O s 2 0.198903 1 O s + 10 -0.130357 2 H s 12 -0.130357 3 H s + 11 -0.111630 2 H s 13 -0.111630 3 H s + 1 -0.092462 1 O s + + Vector 5 Occ=2.000000D+00 E=-2.266938D-01 + MO Center= 7.5D-28, -1.4D-13, 1.1D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.641036 1 O py 8 0.510632 1 O py + + Vector 6 Occ=0.000000D+00 E= 2.584182D-02 + MO Center= 7.6D-10, 2.8D-14, -5.5D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.029721 1 O s 11 -0.900345 2 H s + 13 -0.900345 3 H s 9 -0.416940 1 O pz + 5 -0.309610 1 O pz 2 0.176466 1 O s + 10 -0.121686 2 H s 12 -0.121686 3 H s + 1 -0.091879 1 O s + + Vector 7 Occ=0.000000D+00 E= 1.125837D-01 + MO Center= -8.6D-10, -5.5D-25, -5.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.196222 2 H s 13 -1.196222 3 H s + 7 0.723407 1 O px 3 0.450082 1 O px + 10 0.118252 2 H s 12 -0.118252 3 H s + + Vector 8 Occ=0.000000D+00 E= 7.854633D-01 + MO Center= 1.0D-08, -7.1D-23, -2.7D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.969728 2 H s 12 -0.969728 3 H s + 11 -0.776543 2 H s 13 0.776543 3 H s + 7 0.343775 1 O px 3 0.266113 1 O px + + Vector 9 Occ=0.000000D+00 E= 7.947844D-01 + MO Center= -1.0D-08, -5.0D-14, -2.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.754359 2 H s 12 0.754359 3 H s + 5 0.700402 1 O pz 11 -0.643492 2 H s + 13 -0.643492 3 H s 9 -0.429933 1 O pz + 6 0.309637 1 O s 2 -0.182034 1 O s + 1 0.033078 1 O s + + Vector 10 Occ=0.000000D+00 E= 8.291218D-01 + MO Center= 1.9D-27, 9.3D-14, 1.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.036968 1 O py 4 0.961831 1 O py + + Vector 11 Occ=0.000000D+00 E= 8.908362D-01 + MO Center= 1.4D-11, -1.1D-14, 1.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.129107 1 O pz 5 -0.659082 1 O pz + 10 0.614617 2 H s 12 0.614617 3 H s + 2 -0.409382 1 O s 11 -0.152078 2 H s + 13 -0.152078 3 H s 1 0.072749 1 O s + 6 0.060837 1 O s + + Vector 12 Occ=0.000000D+00 E= 1.000657D+00 + MO Center= -6.8D-11, 3.8D-26, 1.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.735053 1 O px 3 -0.953329 1 O px + 11 0.847860 2 H s 13 -0.847860 3 H s + 10 0.130506 2 H s 12 -0.130506 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.345493D+00 + MO Center= -6.9D-11, -4.3D-14, -2.0D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.685185 1 O s 2 -1.676627 1 O s + 9 -0.775408 1 O pz 11 -0.610633 2 H s + 13 -0.610633 3 H s 10 -0.417395 2 H s + 12 -0.417395 3 H s 5 0.170395 1 O pz + 1 0.062525 1 O s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.09570872 + + moments of inertia (a.u.) + ------------------ + 2.113332171659 0.000000000000 0.000000000000 + 0.000000000000 6.710159737002 0.000000000000 + 0.000000000000 0.000000000000 4.596827565343 + + 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 -0.966651 -0.483325 -0.483325 0.000000 + + 2 2 0 0 -3.035330 -3.798233 -3.798233 4.561137 + 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 -5.419892 -2.709946 -2.709946 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.682619 -3.285779 -3.285779 1.888939 + + + Parallel integral file used 3 records with 0 large values + + stpr_wrt_fd_from_sq: overwrite of existing file:/tmp/rest.hess + stpr_wrt_fd_dipole: overwrite of existing file/tmp/rest.fd_ddipole + + HESSIAN: the one electron contributions are done in 0.0s + + + HESSIAN: 2-el 1st deriv. term done in 0.0s + + + HESSIAN: 2-el 2nd deriv. term done in 0.0s + + stpr_wrt_fd_from_sq: overwrite of existing file:/tmp/rest.hess + stpr_wrt_fd_dipole: overwrite of existing file/tmp/rest.fd_ddipole + + HESSIAN: the two electron contributions are done in 0.3s + + NWChem CPHF Module + ------------------ + + + scftype = RHF + nclosed = 5 + nopen = 0 + variables = 40 + # of vectors = 9 + tolerance = 0.10D-03 + level shift = 0.00D+00 + max iterations = 50 + max subspace = 90 + + + #quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./rest.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 57309 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + Grid integrated density: 10.000000013147 + Requested integration accuracy: 0.10E-13 + SCF residual: 1.109325444488499E-009 + + +Iterative solution of linear equations + No. of variables 40 + No. of equations 9 + Maximum subspace 90 + Iterations 50 + Convergence 1.0D-04 + Start time 1.1 + + + iter nsub residual time + ---- ------ -------- --------- + 1 9 5.32D-01 1.2 + 2 18 2.38D-01 1.4 + 3 27 1.38D-03 1.5 + 4 36 1.48D-04 1.6 + 5 45 1.03D-06 1.8 + + Parallel integral file used 3 records with 0 large values + + HESSIAN: the CPHF contributions are done + stpr_wrt_fd_from_sq: overwrite of existing file:/tmp/rest.hess + stpr_wrt_fd_dipole: overwrite of existing file/tmp/rest.fd_ddipole + + Derivative Dipole + + + + X vector of derivative dipole (au) [debye/angstrom] + d_dipole_x/ = -0.4111 [ -1.9746] + d_dipole_x/ = 0.0000 [ 0.0000] + d_dipole_x/ = -0.0000 [ -0.0000] + d_dipole_x/ = 0.2056 [ 0.9873] + d_dipole_x/ = -0.0000 [ -0.0000] + d_dipole_x/ = -0.1722 [ -0.8269] + d_dipole_x/ = 0.2056 [ 0.9873] + d_dipole_x/ = -0.0000 [ -0.0000] + d_dipole_x/ = 0.1722 [ 0.8269] + + Y vector of derivative dipole (au) [debye/angstrom] + d_dipole_y/ = 0.0000 [ 0.0000] + d_dipole_y/ = -0.8897 [ -4.2732] + d_dipole_y/ = -0.0000 [ -0.0000] + d_dipole_y/ = -0.0000 [ -0.0000] + d_dipole_y/ = 0.4448 [ 2.1366] + d_dipole_y/ = -0.0000 [ -0.0000] + d_dipole_y/ = 0.0000 [ 0.0000] + d_dipole_y/ = 0.4448 [ 2.1366] + d_dipole_y/ = -0.0000 [ -0.0000] + + Z vector of derivative dipole (au) [debye/angstrom] + d_dipole_z/ = -0.0000 [ -0.0000] + d_dipole_z/ = -0.0000 [ -0.0000] + d_dipole_z/ = -0.2585 [ -1.2415] + d_dipole_z/ = -0.1414 [ -0.6792] + d_dipole_z/ = -0.0000 [ -0.0000] + d_dipole_z/ = 0.1292 [ 0.6208] + d_dipole_z/ = 0.1414 [ 0.6792] + d_dipole_z/ = -0.0000 [ -0.0000] + d_dipole_z/ = 0.1292 [ 0.6208] + + + HESSIAN: the Hessian is done + + + Vibrational analysis via the FX method + + See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross + + Vib: Default input used + + Nuclear Hessian passed symmetry test + + + + ---------------------------- Atom information ---------------------------- + atom # X Y Z mass + -------------------------------------------------------------------------- + O 1 0.0000000D+00 0.0000000D+00 2.1730966D-01 1.5994910D+01 + H 2 -1.5101551D+00 0.0000000D+00 -8.6923862D-01 1.0078250D+00 + H 3 1.5101551D+00 0.0000000D+00 -8.6923862D-01 1.0078250D+00 + -------------------------------------------------------------------------- + + + + + ---------------------------------------------------- + MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu) + ---------------------------------------------------- + + + 1 2 3 4 5 6 7 8 9 + ----- ----- ----- ----- ----- + 1 4.01049D+01 + 2 1.82297D-10 6.39548D-04 + 3 -5.81773D-10 -2.60476D-10 2.10849D+01 + 4 -7.98851D+01 4.08754D-13 -3.97256D+01 3.46405D+02 + 5 -9.91593D-12 -1.27595D-03 3.63491D-13 2.14991D-11 6.99098D-03 + 6 -5.74759D+01 2.96458D-12 -4.19992D+01 1.93616D+02 1.68556D-11 1.66035D+02 + 7 -7.98851D+01 2.62682D-12 3.97256D+01 -2.81588D+01 4.87335D-12 3.53571D+01 3.46405D+02 + 8 4.03730D-12 -1.27594D-03 -2.38045D-12 -4.90950D-12 -1.90887D-03 4.23713D-12 -2.21441D-11 6.99096D-03 + 9 5.74759D+01 -6.37541D-12 -4.19992D+01 -3.53571D+01 4.39114D-12 1.28140D+00 -1.93616D+02 1.82437D-11 1.66035D+02 + + + + ------------------------------------------------- + NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES + ------------------------------------------------- + (Frequencies expressed in cm-1) + + 1 2 3 4 5 6 + + Frequency -0.55 -0.16 0.42 12.30 14.45 15.34 + + 1 0.00170 -0.00000 -0.23562 0.00000 0.04696 0.00000 + 2 -0.00001 0.23563 -0.00000 0.08365 0.00000 -0.00000 + 3 -0.23563 -0.00001 -0.00170 -0.00000 -0.00001 -0.00000 + 4 0.00171 -0.00000 -0.23565 0.00000 -0.37249 0.00000 + 5 -0.00001 0.23563 -0.00000 -0.66377 0.00000 0.70436 + 6 -0.23564 -0.00001 -0.00166 -0.00000 0.58297 -0.00000 + 7 0.00171 -0.00000 -0.23565 0.00000 -0.37249 0.00000 + 8 -0.00001 0.23563 -0.00000 -0.66378 0.00000 -0.70435 + 9 -0.23561 -0.00001 -0.00174 -0.00000 -0.58299 -0.00000 + + 7 8 9 + + Frequency 1537.66 3537.20 3717.88 + + 1 0.00000 0.00000 -0.06923 + 2 0.00000 0.00000 0.00000 + 3 -0.07207 0.04246 0.00000 + 4 -0.35750 -0.60689 0.54939 + 5 0.00000 0.00000 0.00000 + 6 0.57192 -0.33690 0.39529 + 7 0.35750 0.60689 0.54939 + 8 0.00000 0.00000 0.00000 + 9 0.57192 -0.33690 -0.39529 + + + + ---------------------------------------------------------------------------- + Normal Eigenvalue || Derivative Dipole Moments (debye/angs) + Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] + ------ ---------- || ------------------ ------------------ ----------------- + 1 -0.550 || -0.000 -0.000 -0.000 + 2 -0.164 || 0.000 0.000 0.000 + 3 0.424 || 0.000 0.000 -0.000 + 4 12.297 || -0.000 3.194 -0.000 + 5 14.447 || 1.792 -0.000 0.000 + 6 15.335 || 0.000 0.000 -0.000 + 7 1537.658 || -0.000 -0.000 1.285 + 8 3537.195 || -0.000 0.000 0.353 + 9 3717.881 || 0.568 -0.000 0.000 + ---------------------------------------------------------------------------- + + + + + + ---------------------------------------------------------------------------- + Normal Eigenvalue || Infra Red Intensities + Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] + ------ ---------- || -------------- ----------------- ---------- ----------- + 1 -0.550 || 0.000000 0.000 0.000 0.000 + 2 -0.164 || 0.000000 0.000 0.000 0.000 + 3 0.424 || 0.000000 0.000 0.000 0.000 + 4 12.297 || 0.442152 10.201 431.031 59.183 + 5 14.447 || 0.139254 3.213 135.752 18.639 + 6 15.335 || 0.000000 0.000 0.000 0.000 + 7 1537.658 || 0.071588 1.652 69.788 9.582 + 8 3537.195 || 0.005414 0.125 5.278 0.725 + 9 3717.881 || 0.013974 0.322 13.623 1.871 + ---------------------------------------------------------------------------- + + + + + + Vibrational analysis via the FX method + --- with translations and rotations projected out --- + --- via the Eckart algorithm --- + Projected Nuclear Hessian trans-rot subspace norm:1.7526D-32 + (should be close to zero!) + + -------------------------------------------------------- + MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu) + -------------------------------------------------------- + + + 1 2 3 4 5 6 7 8 9 + ----- ----- ----- ----- ----- + 1 4.01048D+01 + 2 -3.78774D-26 0.00000D+00 + 3 1.32302D-08 5.05032D-26 2.10849D+01 + 4 -7.98848D+01 3.92959D-26 -3.97256D+01 3.46405D+02 + 5 -3.79205D-26 2.10968D-19 6.28734D-26 7.24031D-26 0.00000D+00 + 6 -5.74767D+01 -5.89438D-26 -4.19992D+01 1.93618D+02 -7.20117D-26 1.66032D+02 + 7 -7.98848D+01 5.65861D-26 3.97256D+01 -2.81593D+01 7.35772D-26 3.53586D+01 3.46405D+02 + 8 -3.77240D-26 0.00000D+00 6.28734D-26 7.59254D-26 0.00000D+00 -7.12290D-26 7.43599D-26 0.00000D+00 + 9 5.74767D+01 -1.06099D-25 -4.19992D+01 -3.53586D+01 -1.79247D-25 1.28476D+00 -1.93618D+02 -1.78464D-25 1.66032D+02 + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.09570872 + + moments of inertia (a.u.) + ------------------ + 2.113332171659 0.000000000000 0.000000000000 + 0.000000000000 6.710159737002 0.000000000000 + 0.000000000000 0.000000000000 4.596827565343 + + Rotational Constants + -------------------- + A= 28.485903 cm-1 ( 40.983945 K) + B= 13.096027 cm-1 ( 18.841840 K) + C= 8.971497 cm-1 ( 12.907694 K) + + + Temperature = 298.15K + frequency scaling parameter = 1.0000 + + Zero-Point correction to Energy = 12.564 kcal/mol ( 0.020022 au) + Thermal correction to Energy = 14.343 kcal/mol ( 0.022857 au) + Thermal correction to Enthalpy = 14.935 kcal/mol ( 0.023801 au) + + Total Entropy = 45.174 cal/mol-K + - Translational = 34.593 cal/mol-K (mol. weight = 18.0106) + - Rotational = 10.571 cal/mol-K (symmetry # = 2) + - Vibrational = 0.010 cal/mol-K + + Cv (constant volume heat capacity) = 6.025 cal/mol-K + - Translational = 2.979 cal/mol-K + - Rotational = 2.979 cal/mol-K + - Vibrational = 0.066 cal/mol-K + + + + ------------------------------------------------- + NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES + ------------------------------------------------- + (Projected Frequencies expressed in cm-1) + + 1 2 3 4 5 6 + + P.Frequency -0.00 -0.00 0.00 0.00 0.00 0.00 + + 1 0.04336 -0.23574 0.00000 0.00000 0.00000 -0.01657 + 2 0.00000 0.00000 0.25004 0.00000 0.00000 0.00000 + 3 -0.08412 -0.00000 0.00000 0.00000 0.00000 -0.22011 + 4 -0.34845 -0.23480 0.00000 0.00000 0.00000 0.13318 + 5 0.00000 0.00000 0.00000 0.99611 0.00000 0.00000 + 6 0.46044 -0.00130 0.00000 0.00000 0.00000 -0.42823 + 7 -0.34845 -0.23480 0.00000 0.00000 0.00000 0.13318 + 8 0.00000 0.00000 0.00000 0.00000 0.99611 0.00000 + 9 -0.62869 0.00130 0.00000 0.00000 0.00000 -0.01198 + + 7 8 9 + + P.Frequency 1537.66 3537.20 3717.88 + + 1 0.00000 0.00000 -0.06923 + 2 0.00000 0.00000 0.00000 + 3 -0.07207 0.04246 0.00000 + 4 -0.35750 -0.60689 0.54939 + 5 0.00000 0.00000 0.00000 + 6 0.57192 -0.33690 0.39528 + 7 0.35750 0.60689 0.54939 + 8 0.00000 0.00000 0.00000 + 9 0.57192 -0.33690 -0.39528 + + + + ---------------------------------------------------------------------------- + Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) + Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] + ------ ---------- || ------------------ ------------------ ----------------- + 1 -0.000 || 1.674 -0.000 0.000 + 2 -0.000 || 0.004 -0.000 0.000 + 3 0.000 || 0.000 -1.068 -0.000 + 4 0.000 || -0.000 2.128 -0.000 + 5 0.000 || -0.000 2.128 -0.000 + 6 0.000 || 0.640 0.000 -0.000 + 7 1537.658 || -0.000 -0.000 1.285 + 8 3537.195 || -0.000 0.000 0.353 + 9 3717.881 || 0.568 -0.000 0.000 + ---------------------------------------------------------------------------- + + + + + + ---------------------------------------------------------------------------- + Normal Eigenvalue || Projected Infra Red Intensities + Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] + ------ ---------- || -------------- ----------------- ---------- ----------- + 1 -0.000 || 0.121505 2.803 118.449 16.264 + 2 -0.000 || 0.000001 0.000 0.001 0.000 + 3 0.000 || 0.049483 1.142 48.239 6.623 + 4 0.000 || 0.196334 4.530 191.396 26.280 + 5 0.000 || 0.196334 4.530 191.396 26.280 + 6 0.000 || 0.017748 0.409 17.302 2.376 + 7 1537.658 || 0.071588 1.652 69.788 9.582 + 8 3537.195 || 0.005414 0.125 5.278 0.725 + 9 3717.881 || 0.013975 0.322 13.623 1.871 + ---------------------------------------------------------------------------- + + + + vib:animation F + + Task times cpu: 1.5s wall: 1.7s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 590 590 3.43e+04 2770 2.90e+04 227 0 260 +number of processes/call 1.08e+00 1.96e+00 1.26e+00 0.00e+00 0.00e+00 +bytes total: 6.46e+06 7.14e+05 4.91e+06 0.00e+00 0.00e+00 2.08e+03 +bytes remote: 2.42e+05 1.51e+05 2.36e+06 -3.20e+02 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 71136 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 26 49 + current total bytes 0 0 + maximum total bytes 6367568 63869320 + maximum total K-bytes 6368 63870 + maximum total M-bytes 7 64 + + + 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 + ------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, + V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus, + M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, + R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, + R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, + J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, 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. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 1.6s wall: 1.8s