argument 1 = input.inp ============================== echo of input deck ============================== scratch_dir /scratch/webmo-scratch/webmo-17623/5883 title "H2O (3-21G*, cartesian)" echo memory total 3 gb charge 0 geometry zmatrix O H 1 B1 H 1 B2 2 A1 variables B1 0.951000000 B2 0.951000000 A1 107.6899717 end end basis * library 3-21G* end scf direct noprint "final vectors analysis" singlet end task scf optimize task scf energy property dipole mulliken end task scf property ================================================================================ Northwest Computational Chemistry Package (NWChem) 7.0.2 -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2020 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 = webmo-leeds program = /usr/bin/nwchem date = Wed Mar 8 15:59:40 2023 compiled = Thu_Oct_15_00:38:38_2020 source = /debichem-team/nwchem/nwchem-7.0.2-release nwchem branch = 7.0.2 nwchem revision = a5f9b34 ga revision = 5.7.2 use scalapack = T input = input.inp prefix = input. data base = ./input.db status = startup nproc = 1 time left = -1s Memory information ------------------ heap = 100663294 doubles = 768.0 Mbytes stack = 100663291 doubles = 768.0 Mbytes global = 201326592 doubles = 1536.0 Mbytes (distinct from heap & stack) total = 402653177 doubles = 3072.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = . 0 scratch = /scratch/webmo-scratch/webmo-17623/5883 NWChem Input Module ------------------- H2O (3-21G*, cartesian) ----------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) C2V symmetry detected Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 -0.11221266 2 H 1.0000 -0.76786001 0.00000000 0.44885062 3 H 1.0000 0.76786001 0.00000000 0.44885062 Atomic Mass ----------- O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 9.2476665060 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 (user) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch B1 2 1 0.95100 2 Stretch B2 3 1 0.95100 3 Bend A1 3 1 2 107.68997 XYZ format geometry ------------------- 3 geometry O 0.00000000 0.00000000 -0.11221266 H -0.76786001 0.00000000 0.44885062 H 0.76786001 0.00000000 0.44885062 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 H | 1 O | 1.79713 | 0.95100 3 H | 1 O | 1.79713 | 0.95100 ------------------------------------------------------------------------------ number of included internuclear distances: 2 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 H | 1 O | 3 H | 107.69 ------------------------------------------------------------------------------ number of included internuclear angles: 1 ============================================================================== Summary of "ao basis" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- * 3-21G* on all atoms NWChem Geometry Optimization ---------------------------- H2O (3-21G*, cartesian) no constraints, skipping 0.0000000000000000 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) = 1.0D-07 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 = user ------------------- Energy Minimization ------------------- Names of Z-matrix variables 1 B1 2 B2 3 A1 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 angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 -0.11221266 2 H 1.0000 -0.76786001 0.00000000 0.44885062 3 H 1.0000 0.76786001 0.00000000 0.44885062 Atomic Mass ----------- O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 9.2476665060 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 Basis "ao basis" -> "ao basis" (cartesian) ----- O (Oxygen) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 3.22037000E+02 0.059239 1 S 4.84308000E+01 0.351500 1 S 1.04206000E+01 0.707658 2 S 7.40294000E+00 -0.404453 2 S 1.57620000E+00 1.221560 3 P 7.40294000E+00 0.244586 3 P 1.57620000E+00 0.853955 4 S 3.73684000E-01 1.000000 5 P 3.73684000E-01 1.000000 H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 5.44717800E+00 0.156285 1 S 8.24547000E-01 0.904691 2 S 1.83192000E-01 1.000000 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O 3-21G* 5 9 3s2p H 3-21G* 2 2 2s NWChem SCF Module ----------------- H2O (3-21G*, cartesian) ao basis = "ao basis" functions = 13 atoms = 3 closed shells = 5 open shells = 0 charge = 0.00 wavefunction = RHF input vectors = atomic output vectors = ./input.movecs use symmetry = T symmetry adapt = T Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O 3-21G* 5 9 3s2p H 3-21G* 2 2 2s Symmetry analysis of basis -------------------------- a1 7 a2 0 b1 4 b2 2 Forming initial guess at 0.0s Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -75.36108718 Non-variational initial energy ------------------------------ Total energy = -75.546638 1-e energy = -121.547895 2-e energy = 36.753591 HOMO = -0.439571 LUMO = 0.165751 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 Starting SCF solution at 0.0s ---------------------------------------------- Quadratically convergent ROHF Convergence threshold : 1.000E-04 Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.5507480592 8.02D-01 3.83D-01 0.0 2 -75.5827621690 2.11D-01 1.19D-01 0.0 3 -75.5854127759 2.85D-02 1.89D-02 0.0 4 -75.5854771297 9.95D-05 4.78D-05 0.0 Final RHF results ------------------ Total SCF energy = -75.585477129714 One-electron energy = -122.752420315087 Two-electron energy = 37.919276679403 Nuclear repulsion energy = 9.247666505971 Time for solution = 0.0s Symmetry analysis of molecular orbitals - final ----------------------------------------------- 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 Final eigenvalues ----------------- 1 1 -20.4239 2 -1.3288 3 -0.6943 4 -0.5320 5 -0.4780 6 0.2661 7 0.3656 8 1.2152 9 1.2964 10 1.7842 11 1.8590 12 2.0233 13 3.1120 center of mass -------------- x = 0.00000000 y = 0.00000000 z = -0.09339274 moments of inertia (a.u.) ------------------ 2.012292303564 -0.000000000000 0.000000000000 -0.000000000000 6.256307186492 -0.000000000000 0.000000000000 -0.000000000000 4.244014882928 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- 1 O 8 8.74 1.99 0.42 2.12 1.48 2.74 2 H 1 0.63 0.44 0.19 3 H 1 0.63 0.44 0.19 Multipole analysis of the density wrt the origin ------------------------------------------------ L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 0.938188 0.000000 0.000000 2 2 0 0 -2.970297 0.000000 4.211063 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.000000 0.000000 0.000000 2 0 2 0 -5.058376 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -4.367085 0.000000 1.798628 NWChem Gradients Module ----------------------- H2O (3-21G*, cartesian) wavefunction = RHF Using symmetry RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 -0.212051 0.000000 0.000000 0.017297 2 H -1.451045 0.000000 0.848205 0.014248 0.000000 -0.008649 3 H 1.451045 0.000000 0.848205 -0.014248 0.000000 -0.008649 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.00 | ---------------------------------------- | WALL | 0.00 | 0.00 | ---------------------------------------- no constraints, skipping 0.0000000000000000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- @ 0 -75.58547713 0.0D+00 0.01661 0.01358 0.00000 0.00000 0.1 Z-matrix (user) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch B1 2 1 0.95100 -0.01661 2 Stretch B2 3 1 0.95100 -0.01661 3 Bend A1 3 1 2 107.68997 -0.00135 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem SCF Module ----------------- H2O (3-21G*, cartesian) ao basis = "ao basis" functions = 13 atoms = 3 closed shells = 5 open shells = 0 charge = 0.00 wavefunction = RHF input vectors = ./input.movecs output vectors = ./input.movecs use symmetry = T symmetry adapt = T Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O 3-21G* 5 9 3s2p H 3-21G* 2 2 2s Symmetry analysis of basis -------------------------- a1 7 a2 0 b1 4 b2 2 Forming initial guess at 0.3s Loading old vectors from job with title : H2O (3-21G*, cartesian) 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 Starting SCF solution at 0.3s ---------------------------------------------- Quadratically convergent ROHF Convergence threshold : 1.000E-04 Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.5853550498 8.43D-02 4.13D-02 0.1 2 -75.5857871603 4.23D-03 2.82D-03 0.1 3 -75.5857898451 1.03D-05 5.59D-06 0.1 Final RHF results ------------------ Total SCF energy = -75.585789845058 One-electron energy = -122.349159630782 Two-electron energy = 37.744935621481 Nuclear repulsion energy = 9.018434164243 Time for solution = 0.0s Symmetry analysis of molecular orbitals - final ----------------------------------------------- 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 Final eigenvalues ----------------- 1 1 -20.4281 2 -1.3160 3 -0.6823 4 -0.5270 5 -0.4763 6 0.2583 7 0.3579 8 1.2071 9 1.2615 10 1.7843 11 1.8640 12 2.0282 13 3.0971 center of mass -------------- x = 0.00000000 y = 0.00000000 z = -0.10218282 moments of inertia (a.u.) ------------------ 2.072887403087 0.000000000000 0.000000000000 0.000000000000 6.581123234047 0.000000000000 0.000000000000 0.000000000000 4.508235830960 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- 1 O 8 8.73 1.99 0.42 2.10 1.48 2.75 2 H 1 0.63 0.43 0.21 3 H 1 0.63 0.43 0.21 Multipole analysis of the density wrt the origin ------------------------------------------------ L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 0.934381 0.000000 -0.073944 2 2 0 0 -2.914257 0.000000 4.473233 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.000000 0.000000 0.000000 2 0 2 0 -5.097170 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -4.403960 0.000000 1.853336 Line search: step= 1.00 grad=-1.5D-03 hess= 1.2D-03 energy= -75.585790 mode=downhill new step= 0.63 predicted energy= -75.585961 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- 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 O 8.0000 0.00000000 0.00000000 -0.11574278 2 H 1.0000 -0.78260481 0.00000000 0.45061568 3 H 1.0000 0.78260481 0.00000000 0.45061568 Atomic Mass ----------- O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 9.1025698929 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 -0.0466967697 Symmetry information -------------------- Group name C2v Group number 16 Group order 4 No. of unique centers 2 Symmetry unique atoms 1 2 NWChem SCF Module ----------------- H2O (3-21G*, cartesian) ao basis = "ao basis" functions = 13 atoms = 3 closed shells = 5 open shells = 0 charge = 0.00 wavefunction = RHF input vectors = ./input.movecs output vectors = ./input.movecs use symmetry = T symmetry adapt = T Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O 3-21G* 5 9 3s2p H 3-21G* 2 2 2s Symmetry analysis of basis -------------------------- a1 7 a2 0 b1 4 b2 2 Forming initial guess at 0.5s Loading old vectors from job with title : H2O (3-21G*, cartesian) 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 Starting SCF solution at 0.5s ---------------------------------------------- Quadratically convergent ROHF Convergence threshold : 1.000E-04 Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.5858925534 3.09D-02 1.54D-02 0.1 2 -75.5859514088 3.55D-04 2.10D-04 0.1 3 -75.5859514268 4.48D-06 1.77D-06 0.1 Final RHF results ------------------ Total SCF energy = -75.585951426764 One-electron energy = -122.497723322449 Two-electron energy = 37.809202002791 Nuclear repulsion energy = 9.102569892894 Time for solution = 0.0s Symmetry analysis of molecular orbitals - final ----------------------------------------------- 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 Final eigenvalues ----------------- 1 1 -20.4266 2 -1.3206 3 -0.6867 4 -0.5288 5 -0.4769 6 0.2613 7 0.3608 8 1.2101 9 1.2741 10 1.7843 11 1.8622 12 2.0262 13 3.1028 center of mass -------------- x = 0.00000000 y = 0.00000000 z = -0.09894384 moments of inertia (a.u.) ------------------ 2.050454644364 0.000000000000 0.000000000000 0.000000000000 6.459025430281 0.000000000000 0.000000000000 0.000000000000 4.408570785917 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- 1 O 8 8.73 1.99 0.42 2.11 1.48 2.74 2 H 1 0.63 0.43 0.20 3 H 1 0.63 0.43 0.20 Multipole analysis of the density wrt the origin ------------------------------------------------ L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 0.935920 0.000000 -0.046697 2 2 0 0 -2.935339 0.000000 4.374342 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.000000 0.000000 0.000000 2 0 2 0 -5.082775 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -4.390266 0.000000 1.832956 NWChem Gradients Module ----------------------- H2O (3-21G*, cartesian) wavefunction = RHF Using symmetry RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 -0.218722 0.000000 0.000000 0.001802 2 H -1.478909 0.000000 0.851540 -0.000370 0.000000 -0.000901 3 H 1.478909 0.000000 0.851540 0.000370 0.000000 -0.000901 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.00 | ---------------------------------------- | WALL | 0.00 | 0.00 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 1 -75.58595143 -4.7D-04 0.00091 0.00056 0.01346 0.02800 0.6 Z-matrix (user) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch B1 2 1 0.96604 -0.00023 2 Stretch B2 3 1 0.96604 -0.00023 3 Bend A1 3 1 2 108.21470 0.00091 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem SCF Module ----------------- H2O (3-21G*, cartesian) ao basis = "ao basis" functions = 13 atoms = 3 closed shells = 5 open shells = 0 charge = 0.00 wavefunction = RHF input vectors = ./input.movecs output vectors = ./input.movecs use symmetry = T symmetry adapt = T Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O 3-21G* 5 9 3s2p H 3-21G* 2 2 2s Symmetry analysis of basis -------------------------- a1 7 a2 0 b1 4 b2 2 Forming initial guess at 0.8s Loading old vectors from job with title : H2O (3-21G*, cartesian) 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 Starting SCF solution at 0.8s ---------------------------------------------- Quadratically convergent ROHF Convergence threshold : 1.000E-04 Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.5859558803 6.73D-03 4.12D-03 0.1 2 -75.5859597305 1.93D-05 1.25D-05 0.1 Final RHF results ------------------ Total SCF energy = -75.585959730483 One-electron energy = -122.485982552942 Two-electron energy = 37.802130820956 Nuclear repulsion energy = 9.097892001503 Time for solution = 0.0s Symmetry analysis of molecular orbitals - final ----------------------------------------------- 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 Final eigenvalues ----------------- 1 1 -20.4272 2 -1.3210 3 -0.6855 4 -0.5299 5 -0.4772 6 0.2611 7 0.3603 8 1.2065 9 1.2768 10 1.7840 11 1.8634 12 2.0247 13 3.1033 center of mass -------------- x = 0.00000000 y = 0.00000000 z = -0.10328507 moments of inertia (a.u.) ------------------ 2.080549275118 0.000000000000 0.000000000000 0.000000000000 6.463900661464 0.000000000000 0.000000000000 0.000000000000 4.383351386347 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- 1 O 8 8.73 1.99 0.42 2.11 1.48 2.74 2 H 1 0.63 0.43 0.20 3 H 1 0.63 0.43 0.20 Multipole analysis of the density wrt the origin ------------------------------------------------ L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 0.939385 0.000000 -0.083216 2 2 0 0 -2.953687 0.000000 4.349318 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.000000 0.000000 0.000000 2 0 2 0 -5.083905 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -4.388657 0.000000 1.860330 Line search: step= 1.00 grad=-1.7D-05 hess= 8.9D-06 energy= -75.585960 mode=accept new step= 1.00 predicted energy= -75.585960 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- 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 O 8.0000 0.00000000 0.00000000 -0.11850351 2 H 1.0000 -0.78036314 0.00000000 0.45199605 3 H 1.0000 0.78036314 0.00000000 0.45199605 Atomic Mass ----------- O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 9.0978920015 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 -0.0832159505 Symmetry information -------------------- Group name C2v Group number 16 Group order 4 No. of unique centers 2 Symmetry unique atoms 1 2 NWChem SCF Module ----------------- H2O (3-21G*, cartesian) ao basis = "ao basis" functions = 13 atoms = 3 closed shells = 5 open shells = 0 charge = 0.00 wavefunction = RHF input vectors = ./input.movecs output vectors = ./input.movecs use symmetry = T symmetry adapt = T Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O 3-21G* 5 9 3s2p H 3-21G* 2 2 2s Symmetry analysis of basis -------------------------- a1 7 a2 0 b1 4 b2 2 The SCF is already converged Total SCF energy = -75.585959730483 NWChem Gradients Module ----------------------- H2O (3-21G*, cartesian) wavefunction = RHF Using symmetry RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 -0.223939 0.000000 0.000000 -0.000046 2 H -1.474673 0.000000 0.854149 0.000034 0.000000 0.000023 3 H 1.474673 0.000000 0.854149 -0.000034 0.000000 0.000023 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.00 | ---------------------------------------- | WALL | 0.00 | 0.00 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 2 -75.58595973 -8.3D-06 0.00004 0.00002 0.00292 0.00521 1.1 ok ok Z-matrix (user) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch B1 2 1 0.96666 -0.00001 2 Stretch B2 3 1 0.96666 -0.00001 3 Bend A1 3 1 2 107.66121 -0.00004 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem SCF Module ----------------- H2O (3-21G*, cartesian) ao basis = "ao basis" functions = 13 atoms = 3 closed shells = 5 open shells = 0 charge = 0.00 wavefunction = RHF input vectors = ./input.movecs output vectors = ./input.movecs use symmetry = T symmetry adapt = T Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O 3-21G* 5 9 3s2p H 3-21G* 2 2 2s Symmetry analysis of basis -------------------------- a1 7 a2 0 b1 4 b2 2 Forming initial guess at 1.2s Loading old vectors from job with title : H2O (3-21G*, cartesian) 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 Starting SCF solution at 1.2s ---------------------------------------------- Quadratically convergent ROHF Convergence threshold : 1.000E-04 Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.5859597390 2.28D-04 1.52D-04 0.2 2 -75.5859597432 3.73D-06 2.08D-06 0.2 Final RHF results ------------------ Total SCF energy = -75.585959743160 One-electron energy = -122.486085455270 Two-electron energy = 37.802253584385 Nuclear repulsion energy = 9.097872127726 Time for solution = 0.0s Symmetry analysis of molecular orbitals - final ----------------------------------------------- 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 Final eigenvalues ----------------- 1 1 -20.4272 2 -1.3210 3 -0.6855 4 -0.5298 5 -0.4772 6 0.2611 7 0.3603 8 1.2067 9 1.2767 10 1.7840 11 1.8633 12 2.0248 13 3.1033 center of mass -------------- x = 0.00000000 y = 0.00000000 z = -0.10313598 moments of inertia (a.u.) ------------------ 2.079512093114 0.000000000000 0.000000000000 0.000000000000 6.463994706816 0.000000000000 0.000000000000 0.000000000000 4.384482613701 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- 1 O 8 8.73 1.99 0.42 2.11 1.48 2.74 2 H 1 0.63 0.43 0.20 3 H 1 0.63 0.43 0.20 Multipole analysis of the density wrt the origin ------------------------------------------------ L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 0.939264 0.000000 -0.081962 2 2 0 0 -2.952959 0.000000 4.350440 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.083896 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -4.388742 0.000000 1.859382 Line search: step= 1.00 grad=-2.5D-08 hess= 1.3D-08 energy= -75.585960 mode=accept new step= 1.00 predicted energy= -75.585960 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- 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 O 8.0000 0.00000000 0.00000000 -0.11840870 2 H 1.0000 -0.78046383 0.00000000 0.45194864 3 H 1.0000 0.78046383 0.00000000 0.45194864 Atomic Mass ----------- O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 9.0978721277 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 -0.0819617642 Symmetry information -------------------- Group name C2v Group number 16 Group order 4 No. of unique centers 2 Symmetry unique atoms 1 2 NWChem SCF Module ----------------- H2O (3-21G*, cartesian) ao basis = "ao basis" functions = 13 atoms = 3 closed shells = 5 open shells = 0 charge = 0.00 wavefunction = RHF input vectors = ./input.movecs output vectors = ./input.movecs use symmetry = T symmetry adapt = T Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O 3-21G* 5 9 3s2p H 3-21G* 2 2 2s Symmetry analysis of basis -------------------------- a1 7 a2 0 b1 4 b2 2 The SCF is already converged Total SCF energy = -75.585959743160 NWChem Gradients Module ----------------------- H2O (3-21G*, cartesian) wavefunction = RHF Using symmetry RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 -0.223760 0.000000 0.000000 0.000001 2 H -1.474863 0.000000 0.854059 0.000001 0.000000 -0.000001 3 H 1.474863 0.000000 0.854059 -0.000001 0.000000 -0.000001 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- | WALL | 0.00 | 0.01 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 3 -75.58595974 -1.3D-08 0.00000 0.00000 0.00012 0.00019 1.4 ok ok ok ok Z-matrix (user) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch B1 2 1 0.96666 -0.00000 2 Stretch B2 3 1 0.96666 -0.00000 3 Bend A1 3 1 2 107.68187 0.00000 ---------------------- Optimization converged ---------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 3 -75.58595974 -1.3D-08 0.00000 0.00000 0.00012 0.00019 1.4 ok ok ok ok Z-matrix (user) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch B1 2 1 0.96666 -0.00000 2 Stretch B2 3 1 0.96666 -0.00000 3 Bend A1 3 1 2 107.68187 0.00000 Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 -0.11840870 2 H 1.0000 -0.78046383 0.00000000 0.45194864 3 H 1.0000 0.78046383 0.00000000 0.45194864 Atomic Mass ----------- O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 9.0978721277 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 -0.0819617642 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 (user) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch B1 2 1 0.96666 0.01566 2 Stretch B2 3 1 0.96666 0.01566 3 Bend A1 3 1 2 107.68187 -0.00810 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 H | 1 O | 1.82672 | 0.96666 3 H | 1 O | 1.82672 | 0.96666 ------------------------------------------------------------------------------ number of included internuclear distances: 2 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 H | 1 O | 3 H | 107.68 ------------------------------------------------------------------------------ number of included internuclear angles: 1 ============================================================================== Task times cpu: 0.2s wall: 1.4s NWChem Input Module ------------------- NWChem SCF Module ----------------- H2O (3-21G*, cartesian) ao basis = "ao basis" functions = 13 atoms = 3 closed shells = 5 open shells = 0 charge = 0.00 wavefunction = RHF input vectors = ./input.movecs output vectors = ./input.movecs use symmetry = T symmetry adapt = T Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O 3-21G* 5 9 3s2p H 3-21G* 2 2 2s Symmetry analysis of basis -------------------------- a1 7 a2 0 b1 4 b2 2 The SCF is already converged Total SCF energy = -75.585959743160 Task times cpu: 0.0s wall: 0.0s NWChem Input Module ------------------- NWChem Property Module ---------------------- H2O (3-21G*, cartesian) NWChem SCF Module ----------------- H2O (3-21G*, cartesian) ao basis = "ao basis" functions = 13 atoms = 3 closed shells = 5 open shells = 0 charge = 0.00 wavefunction = RHF input vectors = ./input.movecs output vectors = ./input.movecs use symmetry = T symmetry adapt = T Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O 3-21G* 5 9 3s2p H 3-21G* 2 2 2s Symmetry analysis of basis -------------------------- a1 7 a2 0 b1 4 b2 2 Forming initial guess at 1.4s Loading old vectors from job with title : H2O (3-21G*, cartesian) 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 Starting SCF solution at 1.4s ---------------------------------------------- Quadratically convergent ROHF Convergence threshold : 1.000E-04 Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.5859597432 3.73D-06 2.08D-06 0.2 Final RHF results ------------------ Total SCF energy = -75.585959743160 One-electron energy = -122.486085455270 Two-electron energy = 37.802253584385 Nuclear repulsion energy = 9.097872127726 Time for solution = 0.0s Symmetry analysis of molecular orbitals - final ----------------------------------------------- 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 Final eigenvalues ----------------- 1 1 -20.4272 2 -1.3210 3 -0.6855 4 -0.5298 5 -0.4772 6 0.2611 7 0.3603 8 1.2067 9 1.2767 10 1.7840 11 1.8633 12 2.0248 13 3.1033 center of mass -------------- x = 0.00000000 y = 0.00000000 z = -0.10313598 moments of inertia (a.u.) ------------------ 2.079512093114 0.000000000000 0.000000000000 0.000000000000 6.463994706816 0.000000000000 0.000000000000 0.000000000000 4.384482613701 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- 1 O 8 8.73 1.99 0.42 2.11 1.48 2.74 2 H 1 0.63 0.43 0.20 3 H 1 0.63 0.43 0.20 Multipole analysis of the density wrt the origin ------------------------------------------------ L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 0.939264 0.000000 -0.081962 2 2 0 0 -2.952959 0.000000 4.350440 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.000000 0.000000 0.000000 2 0 2 0 -5.083896 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -4.388742 0.000000 1.859382 ------------- Dipole Moment ------------- Center of charge (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = -0.0081962 Dipole moment 0.9392638617 A.U. DMX -0.0000000000 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ 0.9392638617 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9392638617 A.U. Dipole moment 2.3873886481 Debye(s) DMX -0.0000000000 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ 2.3873886481 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.3873886481 DEBYE(S) 1 a.u. = 2.541766 Debyes ---------------------------- Mulliken population analysis ---------------------------- Total S,P,D,... shell population -------------------------------- Atom S P -------------------------------------------------------------------------------------- 1 O 3.88508 4.84776 2 H 0.63358 0.00000 3 H 0.63358 0.00000 ----- Total gross population on atoms ---- 1 O 8.0 8.73284 2 H 1.0 0.63358 3 H 1.0 0.63358 ----- Bond indices ----- 1- 1 0.00000 1- 2 0.82751 1- 3 0.82751 2- 1 0.82751 2- 2 0.00000 2- 3 0.00811 3- 1 0.82751 3- 2 0.00811 3- 3 0.00000 Large bond indices ------------------ 1 O - 2 H 0.82751 1 O - 3 H 0.82751 Free electrons Valency Number of Sum of + Bond indices - Bond indices Valency Free electrons Bond indices =Mulliken charge = Net spin population 1 O 1.65503 7.07781 1.65503 8.73284 -0.00000 2 H 0.83562 -0.20204 0.83562 0.63358 -0.00000 3 H 0.83562 -0.20204 0.83562 0.63358 -0.00000 Task times cpu: 0.0s wall: 0.0s Summary of allocated global arrays ----------------------------------- No active global arrays GA Statistics for process 0 ------------------------------ create destroy get put acc scatter gather read&inc calls: 1165 1165 1.26e+04 3075 4153 12 0 1890 number of processes/call -2.26e+14 3.05e+14 -1.39e+14 0.00e+00 0.00e+00 bytes total: 1.96e+06 9.44e+05 6.95e+05 3.20e+01 0.00e+00 1.51e+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: 19848 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- current number of blocks 0 0 maximum number of blocks 20 29 current total bytes 0 0 maximum total bytes 80120 22509432 maximum total K-bytes 81 22510 maximum total M-bytes 1 23 NWChem Input Module ------------------- CITATION -------- Please cite the following reference when publishing results obtained with NWChem: E. Aprà, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, J. Boschen, J. Brabec, A. Bruner, E. Cauët, Y. Chen, G. N. Chuev, C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Früchtl, L. Gagliardi, J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond, V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, B. G. Johnson, H. Jónsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński, A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, and R. J. Harrison "NWChem: Past, present, and future J. Chem. Phys. 152, 184102 (2020) doi:10.1063/5.0004997 AUTHORS ------- E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, D. Mejia-Rodriguez, 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. J. 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, 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: 0.2s wall: 1.4s