argument 1 = qmmm_freq.nw ============================== echo of input deck ============================== echo memory total 500 Mb start nacl charge 0 basis "ao basis" * library "3-21G" end dft XC b3lyp iterations 5000 end md system nacl_ref cutoff 8.0 qmmm 8.0 noshake solute end qmmm region qmlink end task qmmm dft freq numerical ================================================================================ Northwest Computational Chemistry Package (NWChem) 6.0 ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2010 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = arcen program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem date = Tue Oct 26 20:00:08 2010 compiled = Tue_Oct_26_14:47:56_2010 source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev nwchem branch = Development input = qmmm_freq.nw prefix = nacl. data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/nacl.db status = startup nproc = 4 time left = -1s Memory information ------------------ heap = 16384001 doubles = 125.0 Mbytes stack = 16384001 doubles = 125.0 Mbytes global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) total = 65536002 doubles = 500.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir NWChem Input Module ------------------- library name resolved from: .nwchemrc library file name is: Summary of "ao basis" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- * 3-21G on all atoms in qmmm_input: out of qmmm_input: **************************************************** * NWChem QM/MM Interface Module * * * * Developed Marat Valiev 2004 * **************************************************** QM/MM Interface Parameters -------------------------- operation task:operation freq reference energy qmmm:uqmatm 0.000000 <--- Warning zero value is not advisable !!! bqzone radius qmmm:bqzone 80.000000 excluded bq's qmmm:bq_exclude none link atom type qmmm:linkatm hydrogens optimization method qmmm:optimization bfgs qmmm:region * qmlink ecp on link atoms qmmm:link_ecp auto interface api qmmm:interface qm ------------------------------------------------------ number of quantum atoms 2 Total number of Bq charges 804 Number of solute Bq charges 0 Number of solvent Bq charges 804 Total Bq charge: 0.00000000000000 NWChem Nuclear Hessian and Frequency Analysis --------------------------------------------- NWChem Finite-difference Hessian -------------------------------- Total number of active Bq charges 0 frozen_density,esp F F NWChem DFT Module ----------------- Basis "ao basis" -> "ao basis" (cartesian) ----- Na (Sodium) ----------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 5.47613000E+02 0.067491 1 S 8.20678000E+01 0.393505 1 S 1.76917000E+01 0.665605 2 S 1.75407000E+01 -0.111937 2 S 3.79398000E+00 0.254654 2 S 9.06441000E-01 0.844417 3 P 1.75407000E+01 0.128233 3 P 3.79398000E+00 0.471533 3 P 9.06441000E-01 0.604273 4 S 5.01824000E-01 -0.219660 4 S 6.09458000E-02 1.089120 5 P 5.01824000E-01 0.009067 5 P 6.09458000E-02 0.997202 6 S 2.44349000E-02 1.000000 7 P 2.44349000E-02 1.000000 Cl (Chlorine) ------------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.37640000E+03 0.064583 1 S 2.07857000E+02 0.380363 1 S 4.51554000E+01 0.678190 2 S 6.08014000E+01 -0.098764 2 S 1.39765000E+01 0.051134 2 S 3.88710000E+00 0.991337 3 P 6.08014000E+01 0.108598 3 P 1.39765000E+01 0.458682 3 P 3.88710000E+00 0.601962 4 S 1.35299000E+00 -0.222401 4 S 5.26955000E-01 1.182520 5 P 1.35299000E+00 0.219216 5 P 5.26955000E-01 0.822321 6 S 1.66714000E-01 1.000000 7 P 1.66714000E-01 1.000000 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Na 3-21G 7 13 4s3p Cl 3-21G 7 13 4s3p Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 2 No. of electrons : 28 Alpha electrons : 14 Beta electrons : 14 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 26 number of shells: 14 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 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. --- ---------- --------- --------- --------- Na 1.80 88 11.0 434 Cl 1.00 88 10.0 590 Grid pruning is: on Number of quadrature shells: 176 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 *** iters *** 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 Nuclear repulsion energy = 39.7721380481487 Bq nuclear interaction energy = 0.135228883314798 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -618.13829678 Nuclear repulsion energy = 39.7721380481487 Bq nuclear interaction energy = 0.135228883314798 Non-variational initial energy ------------------------------ Total energy = -618.006621 1-e energy = -938.593886 2-e energy = 280.679898 HOMO = -0.500322 LUMO = 0.008335 Nuclear repulsion energy = 39.7721380481487 Bq nuclear interaction energy = 0.135228883314798 Time after variat. SCF: 0.2 Time prior to 1st pass: 0.2 #quartets = 5.108D+03 #integrals = 5.490D+04 #direct = 0.0% #cached =100.0% Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/nacl.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 20842 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Nuclear repulsion energy = 39.7721380481487 Bq nuclear interaction energy = 0.135228883314798 Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/nacl.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 11 Max. recs in file = 111154 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 0.00 0 Stack Space remaining (MW): 16.35 16349196 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -619.4488565429 -6.59D+02 2.98D-02 2.29D-01 0.3 Nuclear repulsion energy = 39.7721380481487 Bq nuclear interaction energy = 0.135228883314798 d= 0,ls=0.0,diis 2 -619.4537340159 -4.88D-03 1.45D-02 1.44D-01 0.5 Nuclear repulsion energy = 39.7721380481487 Bq nuclear interaction energy = 0.135228883314798 d= 0,ls=0.0,diis 3 -619.4730572725 -1.93D-02 1.78D-03 2.33D-03 0.6 Nuclear repulsion energy = 39.7721380481487 Bq nuclear interaction energy = 0.135228883314798 d= 0,ls=0.0,diis 4 -619.4734058320 -3.49D-04 3.97D-05 1.17D-06 0.7 Nuclear repulsion energy = 39.7721380481487 Bq nuclear interaction energy = 0.135228883314798 d= 0,ls=0.0,diis 5 -619.4734059984 -1.66D-07 3.03D-06 4.97D-09 0.8 Nuclear repulsion energy = 39.7721380481487 Bq nuclear interaction energy = 0.135228883314798 Total DFT energy = -619.473405998400 One electron energy = -941.549344827214 Coulomb energy = 324.896711372747 Exchange-Corr. energy = -42.728139475397 Nuclear repulsion energy = 39.907366931463 Numeric. integr. density = 27.999999947127 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 4 Occ=2.000000D+00 E=-7.049837D+00 MO Center= -1.0D+00, -2.7D-01, -9.1D-01, r^2= 5.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.807623 2 Cl px 17 0.389807 2 Cl py 18 0.371851 2 Cl pz Vector 5 Occ=2.000000D+00 E=-7.049367D+00 MO Center= -1.0D+00, -2.7D-01, -9.1D-01, r^2= 5.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.895755 2 Cl pz 16 -0.311148 2 Cl px 17 -0.210263 2 Cl py Vector 6 Occ=2.000000D+00 E=-7.048264D+00 MO Center= -1.0D+00, -2.7D-01, -9.1D-01, r^2= 5.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 -0.864425 2 Cl py 16 0.440226 2 Cl px Vector 7 Occ=2.000000D+00 E=-2.188575D+00 MO Center= 8.8D-01, 6.0D-01, 4.5D-01, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 -1.021441 1 Na s 1 0.269282 1 Na s Vector 8 Occ=2.000000D+00 E=-1.115855D+00 MO Center= 8.8D-01, 5.9D-01, 4.4D-01, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.895166 1 Na px 5 -0.417651 1 Na pz Vector 9 Occ=2.000000D+00 E=-1.114954D+00 MO Center= 8.8D-01, 5.9D-01, 4.4D-01, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.811612 1 Na pz 4 0.441410 1 Na py 3 0.350789 1 Na px Vector 10 Occ=2.000000D+00 E=-1.113467D+00 MO Center= 8.8D-01, 6.0D-01, 4.4D-01, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 -0.884337 1 Na py 5 0.381325 1 Na pz 3 0.229744 1 Na px Vector 11 Occ=2.000000D+00 E=-7.042152D-01 MO Center= -9.7D-01, -2.7D-01, -8.9D-01, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 -0.578657 2 Cl s 23 -0.540777 2 Cl s 15 0.478507 2 Cl s Vector 12 Occ=2.000000D+00 E=-2.583068D-01 MO Center= -1.0D+00, -2.7D-01, -8.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.434473 2 Cl px 24 0.416777 2 Cl px 26 -0.261513 2 Cl pz 21 0.257060 2 Cl py 25 0.249742 2 Cl py 22 -0.245269 2 Cl pz 16 -0.208357 2 Cl px Vector 13 Occ=2.000000D+00 E=-2.561341D-01 MO Center= -1.0D+00, -2.6D-01, -9.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 -0.507488 2 Cl pz 26 -0.478088 2 Cl pz 18 0.242648 2 Cl pz 20 -0.234009 2 Cl px 24 -0.195856 2 Cl px Vector 14 Occ=2.000000D+00 E=-2.461145D-01 MO Center= -1.0D+00, -2.5D-01, -9.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.498732 2 Cl py 25 -0.478089 2 Cl py 20 0.280723 2 Cl px 24 0.267718 2 Cl px 17 0.238290 2 Cl py Vector 15 Occ=0.000000D+00 E=-3.118167D-03 MO Center= 8.5D-01, 8.7D-01, 9.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.816880 1 Na s 6 0.244546 1 Na s 2 -0.185397 1 Na s 23 -0.167572 2 Cl s Vector 16 Occ=0.000000D+00 E= 4.498943D-02 MO Center= 6.5D-01, 2.8D-01, 4.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.796411 1 Na px 12 0.767851 1 Na py 10 -0.315231 1 Na s 23 0.284582 2 Cl s 13 0.281599 1 Na pz 6 0.177755 1 Na s Vector 17 Occ=0.000000D+00 E= 4.859139D-02 MO Center= 9.8D-01, 6.0D-01, 4.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -0.645664 1 Na py 13 -0.553113 1 Na pz 11 0.527231 1 Na px 6 0.274076 1 Na s Vector 18 Occ=0.000000D+00 E= 5.235773D-02 MO Center= 8.1D-01, 9.4D-01, 3.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 -0.903195 1 Na pz 12 0.603925 1 Na py 11 -0.322087 1 Na px 10 0.289582 1 Na s 6 -0.199626 1 Na s Vector 19 Occ=0.000000D+00 E= 1.123918D-01 MO Center= 1.9D+00, 7.3D-01, 1.1D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.857792 1 Na s 10 -1.797237 1 Na s 9 0.443557 1 Na pz 11 -0.437773 1 Na px 7 0.400769 1 Na px 13 -0.323290 1 Na pz 8 0.228331 1 Na py Vector 20 Occ=0.000000D+00 E= 1.372911D-01 MO Center= 8.8D-01, 6.0D-01, 4.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.240994 1 Na px 9 -1.044289 1 Na pz 11 -0.970847 1 Na px 13 0.829226 1 Na pz Vector 21 Occ=0.000000D+00 E= 1.590408D-01 MO Center= 9.2D-01, 4.3D-01, 4.9D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.568397 1 Na py 12 -1.056259 1 Na py 9 -0.318888 1 Na pz 13 0.234796 1 Na pz 4 -0.194638 1 Na py 6 -0.181993 1 Na s Vector 22 Occ=0.000000D+00 E= 1.868802D-01 MO Center= 5.2D-01, 5.3D-01, -6.1D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.264846 1 Na px 9 1.242323 1 Na pz 6 -1.120620 1 Na s 13 -0.760554 1 Na pz 11 -0.752428 1 Na px 10 0.684502 1 Na s 23 0.494118 2 Cl s 8 0.429413 1 Na py 24 0.379681 2 Cl px 26 0.252672 2 Cl pz Vector 23 Occ=0.000000D+00 E= 6.308315D-01 MO Center= -1.1D+00, -5.7D-01, -1.2D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.814847 2 Cl s 19 -1.686981 2 Cl s 21 0.427242 2 Cl py 22 0.422314 2 Cl pz 25 -0.397485 2 Cl py 26 -0.383330 2 Cl pz 15 0.371747 2 Cl s 10 -0.359186 1 Na s 20 0.221556 2 Cl px 11 0.212631 1 Na px Vector 24 Occ=0.000000D+00 E= 6.439494D-01 MO Center= -1.0D+00, -2.8D-01, -8.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.002934 2 Cl pz 26 -0.982376 2 Cl pz 20 -0.591624 2 Cl px 24 0.580592 2 Cl px 21 -0.445717 2 Cl py 25 0.437672 2 Cl py 18 -0.291451 2 Cl pz 16 0.171895 2 Cl px Nuclear repulsion energy = 39.7721380481487 Bq nuclear interaction energy = 0.135228883314798 center of mass -------------- x = -0.50638891 y = 0.13966413 z = -0.70408099 moments of inertia (a.u.) ------------------ 127.364415278896 -81.357604097160 -127.333435494130 -81.357604097160 269.714438743321 -57.786758292387 -127.333435494130 -57.786758292387 216.193820813739 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -14.000000 -14.000000 28.000000 1 1 0 0 3.291232 8.926395 8.926395 -14.561557 1 0 1 0 1.534985 -1.100974 -1.100974 3.736933 1 0 0 1 2.362697 11.174383 11.174383 -19.986069 2 2 0 0 -14.262810 -54.076437 -54.076437 93.890064 2 1 1 0 1.059955 -18.084663 -18.084663 37.229282 2 1 0 1 -1.291119 -36.497241 -36.497241 71.703364 2 0 2 0 -13.034395 -15.655289 -15.655289 18.276182 2 0 1 1 0.225973 -12.465134 -12.465134 25.156241 2 0 0 2 -15.916332 -36.864560 -36.864560 57.812789 Parallel integral file used 4 records with 0 large values Bq nuclear interaction energy = 0.135228883314798 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ quantum energy -619.473405998 (-.162643E+07 kjoule/mol) quantum energy adjusted -619.473405998 (-.162643E+07 kjoule/mol) quantum energy internal -619.352858708 (-.162611E+07 kjoule/mol) Bq-nuclear energy 0.135228883 (0.355043E+03 kjoule/mol) Bq-electron energy -0.255776173 (-.671540E+03 kjoule/mol) classical energy -5.012963760 (-.131615E+05 kjoule/mol) total qmmm energy -624.486369759 (-.163959E+07 kjoule/mol) ------------------------------------------------------------------------ Saving state for dft with suffix hess /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/nacl.movecs initial hessian zero matrix atom: 1 xyz: 1(+) wall time: 0.9 date: Tue Oct 26 20:00:09 2010 Total number of active Bq charges 0 frozen_density,esp F F NWChem DFT Module ----------------- Nuclear repulsion energy = 39.7075272797093 Bq nuclear interaction energy = 0.133532356386200 Caching 1-el integrals Nuclear repulsion energy = 39.7075272797093 Bq nuclear interaction energy = 0.133532356386200 Nuclear repulsion energy = 39.7075272797093 Bq nuclear interaction energy = 0.133532356386200 Time after variat. SCF: 0.8 Time prior to 1st pass: 0.8 Nuclear repulsion energy = 39.7075272797093 Bq nuclear interaction energy = 0.133532356386200 Nuclear repulsion energy = 39.7075272797093 Bq nuclear interaction energy = 0.133532356386200 Nuclear repulsion energy = 39.7075272797093 Bq nuclear interaction energy = 0.133532356386200 Nuclear repulsion energy = 39.7075272797093 Bq nuclear interaction energy = 0.133532356386200 Total DFT energy = -619.473444966076 One electron energy = -941.421503360700 Coulomb energy = 324.835005431081 Exchange-Corr. energy = -42.728006672552 Nuclear repulsion energy = 39.841059636095 Numeric. integr. density = 27.999999946328 Total iterative time = 0.4s Nuclear repulsion energy = 39.7075272797093 Bq nuclear interaction energy = 0.133532356386200 DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Na 1.672664 1.124029 0.836556 -0.003733 -0.004178 0.000438 2 Cl -1.932403 -0.507493 -1.716952 0.000000 0.000000 0.000000 Bq nuclear interaction energy = 0.133532356386200 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ quantum energy -619.473444966 (-.162643E+07 kjoule/mol) quantum energy adjusted -619.473444966 (-.162643E+07 kjoule/mol) quantum energy internal -619.352763468 (-.162611E+07 kjoule/mol) Bq-nuclear energy 0.133532356 (0.350589E+03 kjoule/mol) Bq-electron energy -0.254213854 (-.667438E+03 kjoule/mol) classical energy -5.012952040 (-.131615E+05 kjoule/mol) total qmmm energy -624.486397006 (-.163959E+07 kjoule/mol) ------------------------------------------------------------------------ atom: 1 xyz: 1(-) wall time: 1.7 date: Tue Oct 26 20:00:10 2010 Total number of active Bq charges 0 frozen_density,esp F F NWChem DFT Module ----------------- Nuclear repulsion energy = 39.8368844533743 Bq nuclear interaction energy = 0.136933737956169 Caching 1-el integrals Nuclear repulsion energy = 39.8368844533743 Bq nuclear interaction energy = 0.136933737956169 Nuclear repulsion energy = 39.8368844533743 Bq nuclear interaction energy = 0.136933737956169 Time after variat. SCF: 1.5 Time prior to 1st pass: 1.5 Nuclear repulsion energy = 39.8368844533743 Bq nuclear interaction energy = 0.136933737956169 Nuclear repulsion energy = 39.8368844533743 Bq nuclear interaction energy = 0.136933737956169 Nuclear repulsion energy = 39.8368844533743 Bq nuclear interaction energy = 0.136933737956169 Nuclear repulsion energy = 39.8368844533743 Bq nuclear interaction energy = 0.136933737956169 Total DFT energy = -619.473363700931 One electron energy = -941.678276693771 Coulomb energy = 324.959431723586 Exchange-Corr. energy = -42.728336922076 Nuclear repulsion energy = 39.973818191330 Numeric. integr. density = 27.999999944429 Total iterative time = 0.4s Nuclear repulsion energy = 39.8368844533743 Bq nuclear interaction energy = 0.136933737956169 DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Na 1.652664 1.124029 0.836556 -0.004395 -0.004481 0.000096 2 Cl -1.932403 -0.507493 -1.716952 0.000000 0.000000 0.000000 Bq nuclear interaction energy = 0.136933737956169 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ quantum energy -619.473363701 (-.162643E+07 kjoule/mol) quantum energy adjusted -619.473363701 (-.162643E+07 kjoule/mol) quantum energy internal -619.352948985 (-.162611E+07 kjoule/mol) Bq-nuclear energy 0.136933738 (0.359520E+03 kjoule/mol) Bq-electron energy -0.257348454 (-.675668E+03 kjoule/mol) classical energy -5.012975398 (-.131616E+05 kjoule/mol) total qmmm energy -624.486339098 (-.163959E+07 kjoule/mol) ------------------------------------------------------------------------ atom: 1 xyz: 2(+) wall time: 2.5 date: Tue Oct 26 20:00:10 2010 Total number of active Bq charges 0 frozen_density,esp F F NWChem DFT Module ----------------- Nuclear repulsion energy = 39.7427281537961 Bq nuclear interaction energy = 0.134138160895299 Caching 1-el integrals Nuclear repulsion energy = 39.7427281537961 Bq nuclear interaction energy = 0.134138160895299 Nuclear repulsion energy = 39.7427281537961 Bq nuclear interaction energy = 0.134138160895299 Time after variat. SCF: 2.2 Time prior to 1st pass: 2.2 Nuclear repulsion energy = 39.7427281537961 Bq nuclear interaction energy = 0.134138160895299 Nuclear repulsion energy = 39.7427281537961 Bq nuclear interaction energy = 0.134138160895299 Nuclear repulsion energy = 39.7427281537961 Bq nuclear interaction energy = 0.134138160895299 Total DFT energy = -619.473449337414 One electron energy = -941.489715348603 Coulomb energy = 324.867394060666 Exchange-Corr. energy = -42.727994364168 Nuclear repulsion energy = 39.876866314691 Numeric. integr. density = 27.999999946853 Total iterative time = 0.3s Nuclear repulsion energy = 39.7427281537961 Bq nuclear interaction energy = 0.134138160895299 DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Na 1.662664 1.134029 0.836556 -0.003911 -0.004339 0.000391 2 Cl -1.932403 -0.507493 -1.716952 0.000000 0.000000 0.000000 Bq nuclear interaction energy = 0.134138160895299 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ quantum energy -619.473449337 (-.162643E+07 kjoule/mol) quantum energy adjusted -619.473449337 (-.162643E+07 kjoule/mol) quantum energy internal -619.352817159 (-.162611E+07 kjoule/mol) Bq-nuclear energy 0.134138161 (0.352180E+03 kjoule/mol) Bq-electron energy -0.254770340 (-.668900E+03 kjoule/mol) classical energy -5.012929998 (-.131614E+05 kjoule/mol) total qmmm energy -624.486379335 (-.163959E+07 kjoule/mol) ------------------------------------------------------------------------ atom: 1 xyz: 2(-) wall time: 3.2 date: Tue Oct 26 20:00:11 2010 Total number of active Bq charges 0 frozen_density,esp F F NWChem DFT Module ----------------- Nuclear repulsion energy = 39.8014330214980 Bq nuclear interaction energy = 0.136310634108769 Caching 1-el integrals Nuclear repulsion energy = 39.8014330214980 Bq nuclear interaction energy = 0.136310634108769 Nuclear repulsion energy = 39.8014330214980 Bq nuclear interaction energy = 0.136310634108769 Time after variat. SCF: 2.7 Time prior to 1st pass: 2.7 Nuclear repulsion energy = 39.8014330214980 Bq nuclear interaction energy = 0.136310634108769 Nuclear repulsion energy = 39.8014330214980 Bq nuclear interaction energy = 0.136310634108769 Nuclear repulsion energy = 39.8014330214980 Bq nuclear interaction energy = 0.136310634108769 Total DFT energy = -619.473362792904 One electron energy = -941.609507058628 Coulomb energy = 324.926743972751 Exchange-Corr. energy = -42.728343362633 Nuclear repulsion energy = 39.937743655607 Numeric. integr. density = 27.999999970050 Total iterative time = 0.3s Nuclear repulsion energy = 39.8014330214980 Bq nuclear interaction energy = 0.136310634108769 DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Na 1.662664 1.114029 0.836556 -0.004215 -0.004318 0.000146 2 Cl -1.932403 -0.507493 -1.716952 0.000000 0.000000 0.000000 Bq nuclear interaction energy = 0.136310634108769 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ quantum energy -619.473362793 (-.162643E+07 kjoule/mol) quantum energy adjusted -619.473362793 (-.162643E+07 kjoule/mol) quantum energy internal -619.352897471 (-.162611E+07 kjoule/mol) Bq-nuclear energy 0.136310634 (0.357884E+03 kjoule/mol) Bq-electron energy -0.256775956 (-.674165E+03 kjoule/mol) classical energy -5.012996090 (-.131616E+05 kjoule/mol) total qmmm energy -624.486358883 (-.163959E+07 kjoule/mol) ------------------------------------------------------------------------ atom: 1 xyz: 3(+) wall time: 3.9 date: Tue Oct 26 20:00:12 2010 Total number of active Bq charges 0 frozen_density,esp F F NWChem DFT Module ----------------- Nuclear repulsion energy = 39.7261878705376 Bq nuclear interaction energy = 0.134339120482798 Caching 1-el integrals Nuclear repulsion energy = 39.7261878705376 Bq nuclear interaction energy = 0.134339120482798 Nuclear repulsion energy = 39.7261878705376 Bq nuclear interaction energy = 0.134339120482798 Time after variat. SCF: 3.3 Time prior to 1st pass: 3.3 Nuclear repulsion energy = 39.7261878705376 Bq nuclear interaction energy = 0.134339120482798 Nuclear repulsion energy = 39.7261878705376 Bq nuclear interaction energy = 0.134339120482798 Nuclear repulsion energy = 39.7261878705376 Bq nuclear interaction energy = 0.134339120482798 Nuclear repulsion energy = 39.7261878705376 Bq nuclear interaction energy = 0.134339120482798 Total DFT energy = -619.473402589291 One electron energy = -941.458798372541 Coulomb energy = 324.852920906109 Exchange-Corr. energy = -42.728052113880 Nuclear repulsion energy = 39.860526991020 Numeric. integr. density = 27.999999940506 Total iterative time = 0.4s Nuclear repulsion energy = 39.7261878705376 Bq nuclear interaction energy = 0.134339120482798 DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Na 1.662664 1.124029 0.846556 -0.003893 -0.004207 0.000412 2 Cl -1.932403 -0.507493 -1.716952 0.000000 0.000000 0.000000 Bq nuclear interaction energy = 0.134339120482798 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ quantum energy -619.473402589 (-.162643E+07 kjoule/mol) quantum energy adjusted -619.473402589 (-.162643E+07 kjoule/mol) quantum energy internal -619.352792129 (-.162611E+07 kjoule/mol) Bq-nuclear energy 0.134339120 (0.352707E+03 kjoule/mol) Bq-electron energy -0.254949581 (-.669370E+03 kjoule/mol) classical energy -5.012985193 (-.131616E+05 kjoule/mol) total qmmm energy -624.486387782 (-.163959E+07 kjoule/mol) ------------------------------------------------------------------------ atom: 1 xyz: 3(-) wall time: 4.7 date: Tue Oct 26 20:00:13 2010 Total number of active Bq charges 0 frozen_density,esp F F NWChem DFT Module ----------------- Nuclear repulsion energy = 39.8180675088609 Bq nuclear interaction energy = 0.136119290059936 Caching 1-el integrals Nuclear repulsion energy = 39.8180675088609 Bq nuclear interaction energy = 0.136119290059936 Nuclear repulsion energy = 39.8180675088609 Bq nuclear interaction energy = 0.136119290059936 Time after variat. SCF: 3.9 Time prior to 1st pass: 3.9 Nuclear repulsion energy = 39.8180675088609 Bq nuclear interaction energy = 0.136119290059936 Nuclear repulsion energy = 39.8180675088609 Bq nuclear interaction energy = 0.136119290059936 Nuclear repulsion energy = 39.8180675088609 Bq nuclear interaction energy = 0.136119290059936 Nuclear repulsion energy = 39.8180675088609 Bq nuclear interaction energy = 0.136119290059936 Total DFT energy = -619.473407958657 One electron energy = -941.640670694619 Coulomb energy = 324.941366346234 Exchange-Corr. energy = -42.728290409194 Nuclear repulsion energy = 39.954186798921 Numeric. integr. density = 27.999999947976 Total iterative time = 0.4s Nuclear repulsion energy = 39.8180675088609 Bq nuclear interaction energy = 0.136119290059936 DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Na 1.662664 1.124029 0.826556 -0.004235 -0.004451 0.000124 2 Cl -1.932403 -0.507493 -1.716952 0.000000 0.000000 0.000000 Bq nuclear interaction energy = 0.136119290059936 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ quantum energy -619.473407959 (-.162643E+07 kjoule/mol) quantum energy adjusted -619.473407959 (-.162643E+07 kjoule/mol) quantum energy internal -619.352921600 (-.162611E+07 kjoule/mol) Bq-nuclear energy 0.136119290 (0.357381E+03 kjoule/mol) Bq-electron energy -0.256605649 (-.673718E+03 kjoule/mol) classical energy -5.012941730 (-.131615E+05 kjoule/mol) total qmmm energy -624.486349689 (-.163959E+07 kjoule/mol) ------------------------------------------------------------------------ atom: 2 xyz: 1(+) wall time: 5.5 date: Tue Oct 26 20:00:13 2010 Total number of active Bq charges 0 frozen_density,esp F F NWChem DFT Module ----------------- Nuclear repulsion energy = 39.8368844533743 Bq nuclear interaction energy = 0.133789719707313 Caching 1-el integrals Nuclear repulsion energy = 39.8368844533743 Bq nuclear interaction energy = 0.133789719707313 Nuclear repulsion energy = 39.8368844533743 Bq nuclear interaction energy = 0.133789719707313 Time after variat. SCF: 4.6 Time prior to 1st pass: 4.6 Nuclear repulsion energy = 39.8368844533743 Bq nuclear interaction energy = 0.133789719707313 Nuclear repulsion energy = 39.8368844533743 Bq nuclear interaction energy = 0.133789719707313 Nuclear repulsion energy = 39.8368844533743 Bq nuclear interaction energy = 0.133789719707313 Nuclear repulsion energy = 39.8368844533743 Bq nuclear interaction energy = 0.133789719707313 Nuclear repulsion energy = 39.8368844533743 Bq nuclear interaction energy = 0.133789719707313 Total DFT energy = -619.473411723630 One electron energy = -941.676801185894 Coulomb energy = 324.961191047489 Exchange-Corr. energy = -42.728475758306 Nuclear repulsion energy = 39.970674173082 Numeric. integr. density = 27.999999942856 Total iterative time = 0.5s Nuclear repulsion energy = 39.8368844533743 Bq nuclear interaction energy = 0.133789719707313 DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Na 1.662664 1.124029 0.836556 -0.004315 -0.004433 0.000108 2 Cl -1.922403 -0.507493 -1.716952 -0.000415 0.005632 0.005704 Bq nuclear interaction energy = 0.133789719707313 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ quantum energy -619.473411724 (-.162643E+07 kjoule/mol) quantum energy adjusted -619.473411724 (-.162643E+07 kjoule/mol) quantum energy internal -619.352926400 (-.162611E+07 kjoule/mol) Bq-nuclear energy 0.133789720 (0.351265E+03 kjoule/mol) Bq-electron energy -0.254275043 (-.667599E+03 kjoule/mol) classical energy -5.012927860 (-.131614E+05 kjoule/mol) total qmmm energy -624.486339583 (-.163959E+07 kjoule/mol) ------------------------------------------------------------------------ atom: 2 xyz: 1(-) wall time: 6.4 date: Tue Oct 26 20:00:14 2010 Total number of active Bq charges 0 frozen_density,esp F F NWChem DFT Module ----------------- Nuclear repulsion energy = 39.7075272797093 Bq nuclear interaction energy = 0.136662161532620 Caching 1-el integrals Nuclear repulsion energy = 39.7075272797093 Bq nuclear interaction energy = 0.136662161532620 Nuclear repulsion energy = 39.7075272797093 Bq nuclear interaction energy = 0.136662161532620 Time after variat. SCF: 5.4 Time prior to 1st pass: 5.4 Nuclear repulsion energy = 39.7075272797093 Bq nuclear interaction energy = 0.136662161532620 Nuclear repulsion energy = 39.7075272797093 Bq nuclear interaction energy = 0.136662161532620 Nuclear repulsion energy = 39.7075272797093 Bq nuclear interaction energy = 0.136662161532620 Nuclear repulsion energy = 39.7075272797093 Bq nuclear interaction energy = 0.136662161532620 Nuclear repulsion energy = 39.7075272797093 Bq nuclear interaction energy = 0.136662161532620 Total DFT energy = -619.473397132124 One electron energy = -941.422950645846 Coulomb energy = 324.833230702287 Exchange-Corr. energy = -42.727866629806 Nuclear repulsion energy = 39.844189441242 Numeric. integr. density = 27.999999946404 Total iterative time = 0.5s Nuclear repulsion energy = 39.7075272797093 Bq nuclear interaction energy = 0.136662161532620 DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Na 1.662664 1.124029 0.836556 -0.003813 -0.004226 0.000426 2 Cl -1.942403 -0.507493 -1.716952 -0.001043 0.005411 0.005320 Bq nuclear interaction energy = 0.136662161532620 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ quantum energy -619.473397132 (-.162643E+07 kjoule/mol) quantum energy adjusted -619.473397132 (-.162643E+07 kjoule/mol) quantum energy internal -619.352786135 (-.162611E+07 kjoule/mol) Bq-nuclear energy 0.136662162 (0.358806E+03 kjoule/mol) Bq-electron energy -0.257273159 (-.675471E+03 kjoule/mol) classical energy -5.012996653 (-.131616E+05 kjoule/mol) total qmmm energy -624.486393785 (-.163959E+07 kjoule/mol) ------------------------------------------------------------------------ atom: 2 xyz: 2(+) wall time: 7.3 date: Tue Oct 26 20:00:15 2010 Total number of active Bq charges 0 frozen_density,esp F F NWChem DFT Module ----------------- Nuclear repulsion energy = 39.8014330214980 Bq nuclear interaction energy = 0.133014424579828 Caching 1-el integrals Nuclear repulsion energy = 39.8014330214980 Bq nuclear interaction energy = 0.133014424579828 Nuclear repulsion energy = 39.8014330214980 Bq nuclear interaction energy = 0.133014424579828 Time after variat. SCF: 6.2 Time prior to 1st pass: 6.2 Nuclear repulsion energy = 39.8014330214980 Bq nuclear interaction energy = 0.133014424579828 Nuclear repulsion energy = 39.8014330214980 Bq nuclear interaction energy = 0.133014424579828 Nuclear repulsion energy = 39.8014330214980 Bq nuclear interaction energy = 0.133014424579828 Total DFT energy = -619.473350240427 One electron energy = -941.605628145403 Coulomb energy = 324.926134268526 Exchange-Corr. energy = -42.728303809628 Nuclear repulsion energy = 39.934447446078 Numeric. integr. density = 27.999999947651 Total iterative time = 0.3s Nuclear repulsion energy = 39.8014330214980 Bq nuclear interaction energy = 0.133014424579828 DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Na 1.662664 1.124029 0.836556 -0.004167 -0.004400 0.000196 2 Cl -1.932403 -0.497493 -1.716952 -0.000619 0.005631 0.005601 Bq nuclear interaction energy = 0.133014424579828 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ quantum energy -619.473350240 (-.162643E+07 kjoule/mol) quantum energy adjusted -619.473350240 (-.162643E+07 kjoule/mol) quantum energy internal -619.352895937 (-.162611E+07 kjoule/mol) Bq-nuclear energy 0.133014425 (0.349229E+03 kjoule/mol) Bq-electron energy -0.253468728 (-.665482E+03 kjoule/mol) classical energy -5.013007743 (-.131617E+05 kjoule/mol) total qmmm energy -624.486357983 (-.163959E+07 kjoule/mol) ------------------------------------------------------------------------ atom: 2 xyz: 2(-) wall time: 7.9 date: Tue Oct 26 20:00:16 2010 Total number of active Bq charges 0 frozen_density,esp F F NWChem DFT Module ----------------- Nuclear repulsion energy = 39.7427281537961 Bq nuclear interaction energy = 0.137442169967172 Caching 1-el integrals Nuclear repulsion energy = 39.7427281537961 Bq nuclear interaction energy = 0.137442169967172 Nuclear repulsion energy = 39.7427281537961 Bq nuclear interaction energy = 0.137442169967172 Time after variat. SCF: 6.7 Time prior to 1st pass: 6.7 Nuclear repulsion energy = 39.7427281537961 Bq nuclear interaction energy = 0.137442169967172 Nuclear repulsion energy = 39.7427281537961 Bq nuclear interaction energy = 0.137442169967172 Nuclear repulsion energy = 39.7427281537961 Bq nuclear interaction energy = 0.137442169967172 Total DFT energy = -619.473460651799 One electron energy = -941.493606524327 Coulomb energy = 324.868009889500 Exchange-Corr. energy = -42.728034340734 Nuclear repulsion energy = 39.880170323763 Numeric. integr. density = 27.999999944905 Total iterative time = 0.3s Nuclear repulsion energy = 39.7427281537961 Bq nuclear interaction energy = 0.137442169967172 DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Na 1.662664 1.124029 0.836556 -0.003959 -0.004256 0.000341 2 Cl -1.932403 -0.517493 -1.716952 -0.000841 0.005410 0.005420 Bq nuclear interaction energy = 0.137442169967172 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ quantum energy -619.473460652 (-.162643E+07 kjoule/mol) quantum energy adjusted -619.473460652 (-.162643E+07 kjoule/mol) quantum energy internal -619.352818648 (-.162611E+07 kjoule/mol) Bq-nuclear energy 0.137442170 (0.360854E+03 kjoule/mol) Bq-electron energy -0.258084173 (-.677600E+03 kjoule/mol) classical energy -5.012917259 (-.131614E+05 kjoule/mol) total qmmm energy -624.486377911 (-.163959E+07 kjoule/mol) ------------------------------------------------------------------------ atom: 2 xyz: 3(+) wall time: 8.6 date: Tue Oct 26 20:00:16 2010 Total number of active Bq charges 0 frozen_density,esp F F NWChem DFT Module ----------------- Nuclear repulsion energy = 39.8180675088609 Bq nuclear interaction energy = 0.132989402668570 Caching 1-el integrals Nuclear repulsion energy = 39.8180675088609 Bq nuclear interaction energy = 0.132989402668570 Nuclear repulsion energy = 39.8180675088609 Bq nuclear interaction energy = 0.132989402668570 Time after variat. SCF: 7.3 Time prior to 1st pass: 7.3 Nuclear repulsion energy = 39.8180675088609 Bq nuclear interaction energy = 0.132989402668570 Nuclear repulsion energy = 39.8180675088609 Bq nuclear interaction energy = 0.132989402668570 Nuclear repulsion energy = 39.8180675088609 Bq nuclear interaction energy = 0.132989402668570 Nuclear repulsion energy = 39.8180675088609 Bq nuclear interaction energy = 0.132989402668570 Total DFT energy = -619.473350089403 One electron energy = -941.637286887965 Coulomb energy = 324.941162888751 Exchange-Corr. energy = -42.728283001718 Nuclear repulsion energy = 39.951056911529 Numeric. integr. density = 27.999999947981 Total iterative time = 0.4s Nuclear repulsion energy = 39.8180675088609 Bq nuclear interaction energy = 0.132989402668570 DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Na 1.662664 1.124029 0.836556 -0.004224 -0.004402 0.000126 2 Cl -1.932403 -0.507493 -1.706952 -0.000538 0.005611 0.005670 Bq nuclear interaction energy = 0.132989402668570 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ quantum energy -619.473350089 (-.162643E+07 kjoule/mol) quantum energy adjusted -619.473350089 (-.162643E+07 kjoule/mol) quantum energy internal -619.352916176 (-.162611E+07 kjoule/mol) Bq-nuclear energy 0.132989403 (0.349164E+03 kjoule/mol) Bq-electron energy -0.253423316 (-.665363E+03 kjoule/mol) classical energy -5.012999900 (-.131616E+05 kjoule/mol) total qmmm energy -624.486349989 (-.163959E+07 kjoule/mol) ------------------------------------------------------------------------ atom: 2 xyz: 3(-) wall time: 9.4 date: Tue Oct 26 20:00:17 2010 Total number of active Bq charges 0 frozen_density,esp F F NWChem DFT Module ----------------- Nuclear repulsion energy = 39.7261878705376 Bq nuclear interaction energy = 0.137475421221816 Caching 1-el integrals Nuclear repulsion energy = 39.7261878705376 Bq nuclear interaction energy = 0.137475421221816 Nuclear repulsion energy = 39.7261878705376 Bq nuclear interaction energy = 0.137475421221816 Time after variat. SCF: 7.9 Time prior to 1st pass: 7.9 Nuclear repulsion energy = 39.7261878705376 Bq nuclear interaction energy = 0.137475421221816 Nuclear repulsion energy = 39.7261878705376 Bq nuclear interaction energy = 0.137475421221816 Nuclear repulsion energy = 39.7261878705376 Bq nuclear interaction energy = 0.137475421221816 Nuclear repulsion energy = 39.7261878705376 Bq nuclear interaction energy = 0.137475421221816 Total DFT energy = -619.473460296726 One electron energy = -941.462188024128 Coulomb energy = 324.853123955968 Exchange-Corr. energy = -42.728059520326 Nuclear repulsion energy = 39.863663291759 Numeric. integr. density = 27.999999947414 Total iterative time = 0.4s Nuclear repulsion energy = 39.7261878705376 Bq nuclear interaction energy = 0.137475421221816 DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Na 1.662664 1.124029 0.836556 -0.003903 -0.004256 0.000411 2 Cl -1.932403 -0.507493 -1.726952 -0.000921 0.005431 0.005350 Bq nuclear interaction energy = 0.137475421221816 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ quantum energy -619.473460297 (-.162643E+07 kjoule/mol) quantum energy adjusted -619.473460297 (-.162643E+07 kjoule/mol) quantum energy internal -619.352797505 (-.162611E+07 kjoule/mol) Bq-nuclear energy 0.137475421 (0.360942E+03 kjoule/mol) Bq-electron energy -0.258138213 (-.677742E+03 kjoule/mol) classical energy -5.012924694 (-.131614E+05 kjoule/mol) total qmmm energy -624.486384991 (-.163959E+07 kjoule/mol) ------------------------------------------------------------------------ finite difference hessian delta = 1.000000000000000E-002 1 2 3 4 5 6 1 0.0340 0.0133 0.0182 -0.0251 -0.0104 -0.0160 2 0.0133 0.0133 0.0059 -0.0104 -0.0072 -0.0073 3 0.0182 0.0059 0.0204 -0.0159 -0.0072 -0.0143 4 -0.0251 -0.0104 -0.0159 0.0615 0.0204 -0.0063 5 -0.0104 -0.0072 -0.0072 0.0204 0.0362 -0.0052 6 -0.0160 -0.0073 -0.0143 -0.0063 -0.0052 0.0453 finite difference derivative dipole; delta = 1.000000000000000E-002 X vector of derivative dipole (au) [debye/angstrom] d_dipole_x/ = 0.8735 [ 4.1954] d_dipole_x/ = -0.0007 [ -0.0035] d_dipole_x/ = -0.0084 [ -0.0402] d_dipole_x/ = -0.8080 [ -3.8810] d_dipole_x/ = -0.0039 [ -0.0186] d_dipole_x/ = 0.0440 [ 0.2114] Y vector of derivative dipole (au) [debye/angstrom] d_dipole_y/ = -0.0081 [ -0.0391] d_dipole_y/ = 0.8920 [ 4.2844] d_dipole_y/ = -0.0109 [ -0.0524] d_dipole_y/ = 0.0213 [ 0.1022] d_dipole_y/ = -0.8682 [ -4.1699] d_dipole_y/ = 0.0234 [ 0.1123] Z vector of derivative dipole (au) [debye/angstrom] d_dipole_z/ = -0.0082 [ -0.0394] d_dipole_z/ = -0.0054 [ -0.0260] d_dipole_z/ = 0.8742 [ 4.1991] d_dipole_z/ = 0.0639 [ 0.3068] d_dipole_z/ = 0.0142 [ 0.0680] d_dipole_z/ = -0.8790 [ -4.2220] triangle hessian written to /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/nacl.hess derivative dipole written to /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/nacl.fd_ddipole Deleting state for dft with suffix hess /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/nacl.movecs 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 -------------------------------------------------------------------------- Na 1 1.6626637D+00 1.1240287D+00 8.3655581D-01 2.2989800D+01 Cl 2 -1.9324034D+00 -5.0749309D-01 -1.7169519D+00 3.4968850D+01 -------------------------------------------------------------------------- ---------------------------------------------------- MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu) ---------------------------------------------------- 1 2 3 4 5 6 ----- ----- ----- ----- ----- 1 1.47706D+00 2 5.79141D-01 5.77595D-01 3 7.90043D-01 2.56288D-01 8.86685D-01 4 -8.85898D-01-3.66026D-01-5.61212D-01 1.75847D+00 5 -3.66346D-01-2.54336D-01-2.54949D-01 5.83632D-01 1.03611D+00 6 -5.64510D-01-2.56934D-01-5.03287D-01-1.80510D-01-1.49996D-01 1.29476D+00 ------------------------------------------------- NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES ------------------------------------------------- (Frequencies expressed in cm-1) 1 2 3 4 5 6 Frequency 74.16 96.30 111.44 138.44 217.75 303.33 1 0.10025 -0.09062 0.09118 0.01630 0.04088 0.12241 2 -0.13577 0.05598 0.13086 -0.03902 0.01541 0.05520 3 -0.11151 -0.10252 -0.10951 0.00636 0.04248 0.08196 4 -0.00553 -0.07560 0.03378 -0.07636 0.08355 -0.09433 5 -0.02729 -0.00907 0.03201 0.14579 0.05744 -0.04680 6 -0.03036 -0.09182 0.04269 0.01758 -0.12600 -0.03517 ---------------------------------------------------------------------------- Normal Eigenvalue || Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- 1 74.161 || -0.441 0.470 0.344 2 96.299 || 0.102 -0.269 0.065 3 111.445 || 0.264 0.438 -0.635 4 138.440 || 0.366 -0.782 -0.061 5 217.753 || 0.182 0.183 -0.738 6 303.327 || 0.870 0.409 0.454 ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- Normal Eigenvalue || Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- 1 74.161 || 0.023135 0.534 22.553 8.486 2 96.299 || 0.003758 0.087 3.664 1.379 3 111.445 || 0.028769 0.664 28.045 10.552 4 138.440 || 0.032453 0.749 31.637 11.904 5 217.753 || 0.026490 0.611 25.824 9.716 6 303.327 || 0.048974 1.130 47.743 17.963 ---------------------------------------------------------------------------- Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- Dependent rotation vector no. 3 found in ECKART; assuming linear geometry Projected Nuclear Hessian trans-rot subspace norm:1.7115D-34 (should be close to zero!) From the projected analysis The Zero-Point Energy (Kcal/mol) = 0.43201584 center of mass -------------- x = -0.50638891 y = 0.13966413 z = -0.70408099 moments of inertia (a.u.) ------------------ 127.364415278896 -81.357604097160 -127.333435494130 -81.357604097160 269.714438743321 -57.786758292387 -127.333435494130 -57.786758292387 216.193820813739 Rotational Constants -------------------- A= 0.000000 cm-1 ( 0.000000 K) B= 0.196324 cm-1 ( 0.282461 K) C= 0.196324 cm-1 ( 0.282461 K) Temperature = 298.15K frequency scaling parameter = 1.0000 Linear Molecule Zero-Point correction to Energy = 0.432 kcal/mol ( 0.000688 au) Thermal correction to Energy = 2.174 kcal/mol ( 0.003465 au) Thermal correction to Enthalpy = 2.766 kcal/mol ( 0.004408 au) Total Entropy = 55.294 cal/mol-K - Translational = 38.075 cal/mol-K (mol. weight = 57.9587) - Rotational = 15.815 cal/mol-K (symmetry # = 1) - Vibrational = 1.405 cal/mol-K Cv (constant volume heat capacity) = 6.635 cal/mol-K - Translational = 2.979 cal/mol-K - Rotational = 1.986 cal/mol-K - Vibrational = 1.669 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 0.00 302.11 1 -0.06684 0.01765 -0.11414 0.09427 -0.03822 0.12387 2 -0.03033 0.00801 0.15448 0.04278 -0.11688 0.05621 3 -0.01805 -0.03028 -0.02594 -0.17593 -0.05375 0.08798 4 0.03591 0.00009 -0.06246 0.00433 -0.12944 -0.08144 5 -0.08001 0.14017 0.00000 -0.03440 0.00000 -0.03696 6 -0.13096 -0.09000 0.00000 0.00000 0.00000 -0.05784 ---------------------------------------------------------------------------- Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- 1 0.000 || 0.445 -0.196 -0.486 2 0.000 || 0.053 -0.559 0.261 3 0.000 || -0.236 0.661 -0.128 4 0.000 || 0.386 0.333 -0.745 5 0.000 || 0.345 -0.510 -0.261 6 302.109 || 0.820 0.371 0.580 ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- Normal Eigenvalue || Projected Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- 1 0.000 || 0.020500 0.473 19.984 7.519 2 0.000 || 0.016650 0.384 16.231 6.107 3 0.000 || 0.022073 0.509 21.518 8.096 4 0.000 || 0.035296 0.814 34.408 12.946 5 0.000 || 0.019357 0.447 18.870 7.100 6 302.109 || 0.049705 1.147 48.455 18.231 ---------------------------------------------------------------------------- vib:animation F Task times cpu: 8.6s wall: 10.2s Summary of allocated global arrays ----------------------------------- No active global arrays GA Statistics for process 0 ------------------------------ create destroy get put acc scatter gather read&inc calls: 1273 1273 5.74e+04 2385 1619 0 0 7089 number of processes/call 1.15e+00 1.66e+00 1.07e+00 0.00e+00 0.00e+00 bytes total: 9.35e+06 2.57e+06 2.86e+06 0.00e+00 0.00e+00 5.67e+04 bytes remote: 4.85e+06 8.51e+05 1.24e+06 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 247448 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 60 138 current total bytes 0 0 maximum total bytes 133279688 246104432 maximum total K-bytes 133280 246105 maximum total M-bytes 134 247 NWChem Input Module ------------------- CITATION -------- Please cite the following reference when publishing results obtained with NWChem: M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 AUTHORS & CONTRIBUTORS ---------------------- E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. Total times cpu: 8.6s wall: 10.2s