From 7d968836fc90d5d8f8bfd849e4c36c65ebd04403 Mon Sep 17 00:00:00 2001 From: Edoardo Apra Date: Tue, 26 Jul 2016 22:43:57 +0000 Subject: [PATCH] dimqm test case --- QA/tests/dimqm_fd_pol/dimqm_fd_pol.nw | 107 ++ QA/tests/dimqm_fd_pol/dimqm_fd_pol.out | 1682 ++++++++++++++++++++++++ 2 files changed, 1789 insertions(+) create mode 100644 QA/tests/dimqm_fd_pol/dimqm_fd_pol.nw create mode 100644 QA/tests/dimqm_fd_pol/dimqm_fd_pol.out diff --git a/QA/tests/dimqm_fd_pol/dimqm_fd_pol.nw b/QA/tests/dimqm_fd_pol/dimqm_fd_pol.nw new file mode 100644 index 0000000000..c0df95d010 --- /dev/null +++ b/QA/tests/dimqm_fd_pol/dimqm_fd_pol.nw @@ -0,0 +1,107 @@ + +echo +start +title "H2O on Ag" +#print high +geometry units angstrom nocenter noautoz + O 8.77800 .0000000000 .0000000000 + H 9.30230 .0000000000 .7545655371 + H 9.30230 .0000000000 -.7545655371 +symmetry c1 +end + +basis spherical + * library 6-311G +end + +driver + maxiter 100 +end + +dft + iterations 200 + xc xpbe96 1.0 cpbe96 1.0 + grid medium +end + +dimqm + PIM + Algorithm 1 + screen GAU 1.0d0 + tolerance 1.0d-7 +end + +dimpar + Ag + rad 1.4445 + bound 3.7180 + drude 9.2093 0.0200 EV + END + + xyz + 55 + Ag 0.0000000 0.0000000 0.0000000 + Ag 2.8890000 0.0000000 0.0000000 + Ag 5.7780000 0.0000000 0.0000000 + Ag 1.2913830 2.5827660 0.0000000 + Ag 4.1803830 2.5827660 0.0000000 + Ag 2.5827660 5.1655320 0.0000000 + Ag 1.2971610 0.8031420 2.4527610 + Ag 4.1861610 0.8031420 2.4527610 + Ag 2.5885440 3.3859080 2.4527610 + Ag 2.5943220 1.6062840 4.9055220 + Ag -1.2856050 2.0916360 1.5196140 + Ag 0.0115560 2.8918890 3.9723750 + Ag 0.0057780 4.6744020 1.5196140 + Ag -2.5712100 4.1832720 3.0392280 + Ag 1.2913830 0.7981186 -2.4563564 + Ag 4.1803830 0.7981186 -2.4563564 + Ag 2.5827660 1.5962373 -4.9127128 + Ag 2.5885440 3.3790175 -2.4622450 + Ag -1.2856050 2.0915899 -1.5196775 + Ag 0.0115560 4.6715960 -1.5228184 + Ag 0.0057780 2.8897085 -3.9760339 + Ag -2.5712100 4.1831798 -3.0393549 + Ag 1.2913830 -2.0895015 -1.5181119 + Ag 4.1803830 -2.0895015 -1.5181119 + Ag 2.5827660 -4.1790030 -3.0362237 + Ag 2.5885440 -1.2975602 -3.9745122 + Ag -1.2856050 -0.7989623 -2.4588264 + Ag 0.0115560 -0.0046837 -4.9135286 + Ag 0.0057780 -2.8884638 -3.9769382 + Ag -2.5712100 -1.5979245 -4.9176528 + Ag 1.2913830 -2.0895017 1.5181116 + Ag 4.1803830 -2.0895017 1.5181116 + Ag 2.5827660 -4.1790034 3.0362233 + Ag 2.5885440 -4.1809539 0.0058612 + Ag -1.2856050 -2.5853758 0.0000391 + Ag 0.0115560 -4.6744907 -1.5139095 + Ag 0.0057780 -4.6748775 1.5181507 + Ag -2.5712100 -5.1707515 0.0000782 + Ag 2.5885440 -1.2864116 3.9781346 + Ag -1.2856050 -0.7988879 2.4588505 + Ag 0.0115560 -2.8843106 3.9778810 + Ag 0.0057780 -0.0007696 4.9152070 + Ag -2.5712100 -1.5977759 4.9177011 + Ag -2.8890000 0.0000000 0.0000000 + Ag -5.7780000 0.0000000 0.0000000 + Ag -4.1803830 2.0895016 -1.5181117 + Ag -4.1861610 2.0914523 1.5122503 + Ag -2.5885440 4.1809539 -0.0058614 + Ag -4.1803830 -0.7981185 -2.4563565 + Ag -2.5885440 1.2864113 -3.9781347 + Ag -4.1803830 -2.5827660 -0.0000001 + Ag -2.5885440 -3.3859079 -2.4527612 + Ag -4.1803830 -0.7981188 2.4563564 + Ag -2.5885440 -3.3790176 2.4622448 + Ag -2.5885440 1.2975600 3.9745122 + end +END + +property + aoresponse 1 0.14 +end +set dbg:xterm /usr/bin/xterm +set dbg:gdb /opt/intel/compilers_and_libraries_2017.0.064/linux/bin/intel64/gdb-ia +task dft property #debug + diff --git a/QA/tests/dimqm_fd_pol/dimqm_fd_pol.out b/QA/tests/dimqm_fd_pol/dimqm_fd_pol.out new file mode 100644 index 0000000000..0f6e00483a --- /dev/null +++ b/QA/tests/dimqm_fd_pol/dimqm_fd_pol.out @@ -0,0 +1,1682 @@ + argument 1 = dimqm_fd_pol.nw + + + +============================== echo of input deck ============================== + +echo +start +title "H2O on Ag" +#print high +geometry units angstrom nocenter noautoz + O 8.77800 .0000000000 .0000000000 + H 9.30230 .0000000000 .7545655371 + H 9.30230 .0000000000 -.7545655371 +symmetry c1 +end + +basis spherical + * library 6-311G +end + +driver + maxiter 100 +end + +dft + iterations 200 + xc xpbe96 1.0 cpbe96 1.0 + grid medium +end + +dimqm + PIM + Algorithm 1 + screen GAU 1.0d0 + tolerance 1.0d-7 +end + +dimpar + Ag + rad 1.4445 + bound 3.7180 + drude 9.2093 0.0200 EV + END + + xyz + 55 + Ag 0.0000000 0.0000000 0.0000000 + Ag 2.8890000 0.0000000 0.0000000 + Ag 5.7780000 0.0000000 0.0000000 + Ag 1.2913830 2.5827660 0.0000000 + Ag 4.1803830 2.5827660 0.0000000 + Ag 2.5827660 5.1655320 0.0000000 + Ag 1.2971610 0.8031420 2.4527610 + Ag 4.1861610 0.8031420 2.4527610 + Ag 2.5885440 3.3859080 2.4527610 + Ag 2.5943220 1.6062840 4.9055220 + Ag -1.2856050 2.0916360 1.5196140 + Ag 0.0115560 2.8918890 3.9723750 + Ag 0.0057780 4.6744020 1.5196140 + Ag -2.5712100 4.1832720 3.0392280 + Ag 1.2913830 0.7981186 -2.4563564 + Ag 4.1803830 0.7981186 -2.4563564 + Ag 2.5827660 1.5962373 -4.9127128 + Ag 2.5885440 3.3790175 -2.4622450 + Ag -1.2856050 2.0915899 -1.5196775 + Ag 0.0115560 4.6715960 -1.5228184 + Ag 0.0057780 2.8897085 -3.9760339 + Ag -2.5712100 4.1831798 -3.0393549 + Ag 1.2913830 -2.0895015 -1.5181119 + Ag 4.1803830 -2.0895015 -1.5181119 + Ag 2.5827660 -4.1790030 -3.0362237 + Ag 2.5885440 -1.2975602 -3.9745122 + Ag -1.2856050 -0.7989623 -2.4588264 + Ag 0.0115560 -0.0046837 -4.9135286 + Ag 0.0057780 -2.8884638 -3.9769382 + Ag -2.5712100 -1.5979245 -4.9176528 + Ag 1.2913830 -2.0895017 1.5181116 + Ag 4.1803830 -2.0895017 1.5181116 + Ag 2.5827660 -4.1790034 3.0362233 + Ag 2.5885440 -4.1809539 0.0058612 + Ag -1.2856050 -2.5853758 0.0000391 + Ag 0.0115560 -4.6744907 -1.5139095 + Ag 0.0057780 -4.6748775 1.5181507 + Ag -2.5712100 -5.1707515 0.0000782 + Ag 2.5885440 -1.2864116 3.9781346 + Ag -1.2856050 -0.7988879 2.4588505 + Ag 0.0115560 -2.8843106 3.9778810 + Ag 0.0057780 -0.0007696 4.9152070 + Ag -2.5712100 -1.5977759 4.9177011 + Ag -2.8890000 0.0000000 0.0000000 + Ag -5.7780000 0.0000000 0.0000000 + Ag -4.1803830 2.0895016 -1.5181117 + Ag -4.1861610 2.0914523 1.5122503 + Ag -2.5885440 4.1809539 -0.0058614 + Ag -4.1803830 -0.7981185 -2.4563565 + Ag -2.5885440 1.2864113 -3.9781347 + Ag -4.1803830 -2.5827660 -0.0000001 + Ag -2.5885440 -3.3859079 -2.4527612 + Ag -4.1803830 -0.7981188 2.4563564 + Ag -2.5885440 -3.3790176 2.4622448 + Ag -2.5885440 1.2975600 3.9745122 + end +END + +property + aoresponse 1 0.14 +end + +task dft property + +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.6 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2015 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = lagrange + program = /home/edo/nwchem/bin/LINUX64/nwchem + date = Tue Jul 26 14:13:53 2016 + + compiled = Tue_Jul_26_14:12:10_2016 + source = /home/edo/nwchem + nwchem branch = Development + nwchem revision = 28369 + ga revision = 10684 + input = dimqm_fd_pol.nw + prefix = dimqm_fd_pol. + data base = ./dimqm_fd_pol.db + status = startup + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107200 doubles = 100.0 Mbytes + stack = 13107197 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428797 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + H2O on Ag + --------- + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + Turning off AUTOSYM since + SYMMETRY directive was 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 8.77800000 0.00000000 0.00000000 + 2 H 1.0000 9.30230000 0.00000000 0.75456554 + 3 H 1.0000 9.30230000 0.00000000 -0.75456554 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.5653912874 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 167.8617139492 0.0000000000 0.0000000000 + + + XYZ format geometry + ------------------- + 3 + geometry + O 8.77800000 0.00000000 0.00000000 + H 9.30230000 0.00000000 0.75456554 + H 9.30230000 0.00000000 -0.75456554 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 O | 1.73635 | 0.91884 + 3 H | 1 O | 1.73635 | 0.91884 + ------------------------------------------------------------------------------ + number of included internuclear distances: 2 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 O | 3 H | 110.41 + ------------------------------------------------------------------------------ + number of included internuclear angles: 1 + ============================================================================== + + + + + + Summary of "ao basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * 6-311G on all atoms + + + pbe96 is a nonlocal functional; adding pw91lda local functional. + Start Input Read + NWChem Property Module + ---------------------- + + + H2O on Ag + + 0 cgtheory = dft + + NWChem DFT Module + ----------------- + + + H2O on Ag + + + Basis "ao basis" -> "ao basis" (spherical) + ----- + O (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 8.58850000E+03 0.001895 + 1 S 1.29723000E+03 0.014386 + 1 S 2.99296000E+02 0.070732 + 1 S 8.73771000E+01 0.240001 + 1 S 2.56789000E+01 0.594797 + 1 S 3.74004000E+00 0.280802 + + 2 S 4.21175000E+01 0.113889 + 2 S 9.62837000E+00 0.920811 + 2 S 2.85332000E+00 -0.003274 + + 3 P 4.21175000E+01 0.036511 + 3 P 9.62837000E+00 0.237153 + 3 P 2.85332000E+00 0.819702 + + 4 S 9.05661000E-01 1.000000 + + 5 P 9.05661000E-01 1.000000 + + 6 S 2.55611000E-01 1.000000 + + 7 P 2.55611000E-01 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.38650000E+01 0.025494 + 1 S 5.09479000E+00 0.190373 + 1 S 1.15879000E+00 0.852161 + + 2 S 3.25840000E-01 1.000000 + + 3 S 1.02741000E-01 1.000000 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-311G 7 13 4s3p + H 6-311G 3 3 3s + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-311G 7 13 4s3p + H 6-311G 3 3 3s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 200 + AO basis - number of functions: 19 + number of shells: 13 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PerdewBurkeErnzerhof Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 5.0 434 + H 0.35 45 7.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + 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 200 iters 200 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -75.77574266 + 1 1 13 + iat = 1 dens_norm = 8.000 + 2 14 16 + iat = 2 dens_norm = 1.000 + 3 17 19 + iat = 3 dens_norm = 1.000 + + Non-variational initial energy + ------------------------------ + + Total energy = -76.008172 + 1-e energy = -122.354579 + 2-e energy = 36.781016 + HOMO = -0.485304 + LUMO = 0.080417 + + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 + + #quartets = 4.186D+03 #integrals = 1.018D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./dimqm_fd_pol.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 233395 + No. of bits per label = 8 No. of bits per value = 64 + + gm -1 wg -1 + + Grid_pts file = ./dimqm_fd_pol.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = 1244677 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.69 12692072 + Stack Space remaining (MW): 13.11 13106948 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.2789788526 -8.58D+01 3.75D-02 4.70D-01 0.2 + User requested tolerance below 1.000000000000000E-004 + Setting pre-seed tolerance to 1.000000000000000E-004 + Seeding QMR + Converged in 14 iterations + Took 1.450490951538086E-002 seconds + Induced dipoles: + 0.826176283366419 -1.843959626582575E-004 -2.383861333206234E-004 + + Max error in dipoles: 0.383765466317690 + + d= 0,ls=0.0,diis 2 -76.2556735758 2.33D-02 2.21D-02 7.91D-01 0.3 + Seeding QMR + Converged in 14 iterations + Took 1.448202133178711E-002 seconds + Induced dipoles: + 1.22188334615786 -2.770891729166765E-004 -3.427728503729356E-004 + + Max error in dipoles: 0.172899115056942 + + d= 0,ls=0.0,diis 3 -76.3238518135 -6.82D-02 2.69D-03 2.37D-02 0.4 + Seeding QMR + Converged in 14 iterations + Took 1.455998420715332E-002 seconds + Induced dipoles: + 1.22797965716444 -2.786073441872259E-004 -3.452100716288095E-004 + + Max error in dipoles: 2.758611038842229E-003 + + d= 0,ls=0.0,diis 4 -76.3255957322 -1.74D-03 2.25D-04 1.02D-04 0.5 + Seeding QMR + Converged in 14 iterations + Took 1.454901695251465E-002 seconds + Induced dipoles: + 1.22264087233748 -2.774061975508739E-004 -3.437267226148559E-004 + + Max error in dipoles: 2.270062328563527E-003 + + d= 0,ls=0.0,diis 5 -76.3256062897 -1.06D-05 8.02D-06 6.95D-08 0.6 + Seeding QMR + Converged in 14 iterations + Took 1.448202133178711E-002 seconds + Induced dipoles: + 1.22256347837721 -2.773867148229421E-004 -3.437555368239436E-004 + + Max error in dipoles: 3.161531452944288E-005 + + Dipole error below 1.000000000000000E-004 + Setting current system as seed + Reverting tolerance back to 1.000000000000000E-007 + Resetting Diis + d= 0,ls=0.0,diis 6 -76.3256062957 -5.99D-09 6.93D-07 4.50D-10 0.7 + ================================================== + DIM/QM Energy + -------------------------------------------------- + Polarization (Dipole, el.) = 0.0000000000 + Polarization (Dipole, nuc) = 0.0000000000 + Total Energy = 0.0000000000 + ================================================== + ================================================== + DIM/QM Energy + -------------------------------------------------- + Polarization (Dipole, el.) = 0.0000000000 + Polarization (Dipole, nuc) = 0.0000000000 + Total Energy = 0.0000000000 + ================================================== + + + Total DFT energy = -76.325606295672 + One electron energy = -123.763583008036 + Coulomb energy = 47.189123589826 + Exchange-Corr. energy = -9.313100746835 + Nuclear repulsion energy = 9.565391287357 + + Numeric. integr. density = 10.000000850564 + + Total iterative time = 0.7s + + + Using previous dipoles + res_0: 1.156349261592735E-002 + Projecting 14 steps + Converged in 12 iterations + Took 1.383709907531738E-002 seconds + DIM/QM Results + -------------- + + + ================================================== + DIM/QM Energy + -------------------------------------------------- + Polarization (Dipole, el.) = -0.1128960357 + Polarization (Dipole, nuc) = 0.1094586731 + Total Energy = -0.0034373626 + ================================================== + ElementsAg + + ================================================== + DIM COORDINATES + -------------------------------------------------- + X Y Z + -------------------------------------------------- + 1 Ag 0.00000 0.00000 0.00000 + 2 Ag 5.45942 0.00000 0.00000 + 3 Ag 10.91884 0.00000 0.00000 + 4 Ag 2.44036 4.88072 0.00000 + 5 Ag 7.89978 4.88072 0.00000 + 6 Ag 4.88072 9.76144 0.00000 + 7 Ag 2.45128 1.51772 4.63505 + 8 Ag 7.91070 1.51772 4.63505 + 9 Ag 4.89164 6.39844 4.63505 + 10 Ag 4.90256 3.03544 9.27009 + 11 Ag -2.42944 3.95262 2.87165 + 12 Ag 0.02184 5.46488 7.50670 + 13 Ag 0.01092 8.83334 2.87165 + 14 Ag -4.85888 7.90524 5.74331 + 15 Ag 2.44036 1.50823 -4.64184 + 16 Ag 7.89978 1.50823 -4.64184 + 17 Ag 4.88072 3.01645 -9.28368 + 18 Ag 4.89164 6.38542 -4.65297 + 19 Ag -2.42944 3.95253 -2.87177 + 20 Ag 0.02184 8.82804 -2.87771 + 21 Ag 0.01092 5.46076 -7.51362 + 22 Ag -4.85888 7.90506 -5.74355 + 23 Ag 2.44036 -3.94859 -2.86882 + 24 Ag 7.89978 -3.94859 -2.86882 + 25 Ag 4.88072 -7.89717 -5.73763 + 26 Ag 4.89164 -2.45203 -7.51074 + 27 Ag -2.42944 -1.50982 -4.64651 + 28 Ag 0.02184 -0.00885 -9.28522 + 29 Ag 0.01092 -5.45841 -7.51532 + 30 Ag -4.85888 -3.01964 -9.29302 + 31 Ag 2.44036 -3.94859 2.86882 + 32 Ag 7.89978 -3.94859 2.86882 + 33 Ag 4.88072 -7.89717 5.73763 + 34 Ag 4.89164 -7.90086 0.01108 + 35 Ag -2.42944 -4.88565 0.00007 + 36 Ag 0.02184 -8.83351 -2.86087 + 37 Ag 0.01092 -8.83424 2.86889 + 38 Ag -4.85888 -9.77130 0.00015 + 39 Ag 4.89164 -2.43097 7.51759 + 40 Ag -2.42944 -1.50968 4.64655 + 41 Ag 0.02184 -5.45056 7.51711 + 42 Ag 0.01092 -0.00145 9.28840 + 43 Ag -4.85888 -3.01936 9.29311 + 44 Ag -5.45942 0.00000 0.00000 + 45 Ag -10.91884 0.00000 0.00000 + 46 Ag -7.89978 3.94859 -2.86882 + 47 Ag -7.91070 3.95227 2.85774 + 48 Ag -4.89164 7.90086 -0.01108 + 49 Ag -7.89978 -1.50823 -4.64184 + 50 Ag -4.89164 2.43097 -7.51759 + 51 Ag -7.89978 -4.88072 -0.00000 + 52 Ag -4.89164 -6.39844 -4.63505 + 53 Ag -7.89978 -1.50823 4.64184 + 54 Ag -4.89164 -6.38542 4.65297 + 55 Ag -4.89164 2.45203 7.51074 + + ================================================== + Total induced dipole moment in DIM system : + -------------------------------------------------- + A.U.: 1.22260652 -0.00027555 -0.00034227 + Debye: 3.10755569 -0.00070038 -0.00086996 + ================================================== + + ================================================== + Induced dipoles for each DIM atom : + -------------------------------------------------- + ATOM Dipole + X Y Z + -------------------------------------------------- + 1 Ag 0.07302 0.00001 0.00001 + 2 Ag 0.19726 -0.00007 -0.00007 + 3 Ag 0.55712 -0.00005 -0.00011 + 4 Ag 0.01812 -0.02035 0.00000 + 5 Ag 0.02667 -0.06402 -0.00006 + 6 Ag 0.00427 -0.02513 0.00001 + 7 Ag 0.01172 -0.00624 -0.01994 + 8 Ag 0.00970 -0.01902 -0.06484 + 9 Ag 0.00304 -0.00595 -0.00635 + 10 Ag 0.00189 -0.00776 -0.02444 + 11 Ag 0.00827 -0.00789 -0.00687 + 12 Ag 0.00475 -0.00533 -0.00449 + 13 Ag 0.00521 -0.00601 -0.00480 + 14 Ag 0.00700 -0.00741 -0.00547 + 15 Ag 0.01172 -0.00622 0.01984 + 16 Ag 0.00972 -0.01879 0.06448 + 17 Ag 0.00181 -0.00771 0.02430 + 18 Ag 0.00290 -0.00596 0.00629 + 19 Ag 0.00825 -0.00792 0.00690 + 20 Ag 0.00516 -0.00598 0.00488 + 21 Ag 0.00461 -0.00530 0.00452 + 22 Ag 0.00696 -0.00742 0.00549 + 23 Ag 0.01567 0.01635 0.01241 + 24 Ag 0.02024 0.05080 0.04107 + 25 Ag 0.00334 0.02024 0.01513 + 26 Ag 0.00244 0.00196 0.00958 + 27 Ag 0.00763 0.00269 0.01016 + 28 Ag 0.00461 0.00183 0.00681 + 29 Ag 0.00496 0.00214 0.00720 + 30 Ag 0.00685 0.00282 0.00884 + 31 Ag 0.01570 0.01642 -0.01236 + 32 Ag 0.02025 0.05087 -0.04098 + 33 Ag 0.00335 0.02027 -0.01509 + 34 Ag 0.00322 0.00783 0.00009 + 35 Ag 0.00863 0.01045 0.00002 + 36 Ag 0.00496 0.00735 0.00003 + 37 Ag 0.00498 0.00736 -0.00005 + 38 Ag 0.00703 0.00919 0.00001 + 39 Ag 0.00239 0.00208 -0.00951 + 40 Ag 0.00760 0.00271 -0.01016 + 41 Ag 0.00493 0.00211 -0.00721 + 42 Ag 0.00463 0.00184 -0.00683 + 43 Ag 0.00685 0.00284 -0.00883 + 44 Ag 0.02733 0.00001 0.00000 + 45 Ag 0.01313 0.00001 0.00000 + 46 Ag 0.00448 -0.00296 0.00209 + 47 Ag 0.00450 -0.00298 -0.00207 + 48 Ag 0.00400 -0.00320 0.00002 + 49 Ag 0.00433 0.00118 0.00349 + 50 Ag 0.00419 -0.00101 0.00351 + 51 Ag 0.00457 0.00361 -0.00000 + 52 Ag 0.00407 0.00260 0.00217 + 53 Ag 0.00433 0.00118 -0.00348 + 54 Ag 0.00406 0.00261 -0.00216 + 55 Ag 0.00421 -0.00096 -0.00351 + ================================================== + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.873323D+01 + MO Center= 8.8D+00, -4.1D-10, -3.1D-10, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.551722 1 O s 2 0.469122 1 O s + + Vector 2 Occ=2.000000D+00 E=-9.642339D-01 + MO Center= 9.0D+00, -2.1D-07, -4.9D-07, r^2= 4.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.533762 1 O s 10 0.399536 1 O s + 2 -0.183174 1 O s 7 0.121558 1 O px + 1 -0.114836 1 O s 14 0.113456 2 H s + 17 0.113456 3 H s 3 0.066660 1 O px + 11 0.064711 1 O px 15 0.044462 2 H s + + Vector 3 Occ=2.000000D+00 E=-5.241756D-01 + MO Center= 9.0D+00, -7.7D-15, 9.1D-08, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.361919 1 O pz 5 0.238510 1 O pz + 13 0.198667 1 O pz 15 0.186025 2 H s + 18 -0.186026 3 H s 14 0.172494 2 H s + 17 -0.172494 3 H s 16 0.066154 2 H s + 19 -0.066155 3 H s + + Vector 4 Occ=2.000000D+00 E=-3.164309D-01 + MO Center= 8.6D+00, -4.5D-07, -4.4D-07, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.400383 1 O px 7 0.363305 1 O px + 10 -0.318464 1 O s 3 0.264334 1 O px + 6 -0.229745 1 O s 15 0.087064 2 H s + 18 0.087066 3 H s 14 0.081211 2 H s + 17 0.081211 3 H s 2 0.077531 1 O s + + Vector 5 Occ=2.000000D+00 E=-2.581470D-01 + MO Center= 8.8D+00, 5.0D-07, 7.8D-15, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.498878 1 O py 8 0.423208 1 O py + 4 0.302773 1 O py + + Vector 6 Occ=0.000000D+00 E=-1.303637D-03 + MO Center= 9.5D+00, -2.5D-07, -1.8D-05, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.907762 1 O s 16 -0.741514 2 H s + 19 -0.741538 3 H s 11 0.242939 1 O px + 6 0.202466 1 O s 7 0.166693 1 O px + 15 -0.138249 2 H s 18 -0.138247 3 H s + 3 0.097799 1 O px 2 -0.072331 1 O s + + Vector 7 Occ=0.000000D+00 E= 7.994416D-02 + MO Center= 9.4D+00, -1.5D-13, 1.8D-05, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.373065 2 H s 19 -1.373054 3 H s + 13 -0.554384 1 O pz 9 -0.235662 1 O pz + 5 -0.167223 1 O pz 15 0.115522 2 H s + 18 -0.115519 3 H s 14 0.030386 2 H s + 17 -0.030385 3 H s + + Vector 8 Occ=0.000000D+00 E= 3.566430D-01 + MO Center= 8.9D+00, 3.7D-13, -3.0D-05, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.473060 2 H s 18 -1.473138 3 H s + 13 -1.070884 1 O pz 16 -0.962772 2 H s + 19 0.962803 3 H s 9 -0.208341 1 O pz + 5 -0.132984 1 O pz 14 0.121478 2 H s + 17 -0.121484 3 H s + + Vector 9 Occ=0.000000D+00 E= 3.706120D-01 + MO Center= 9.4D+00, 7.1D-08, 3.0D-05, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.639927 2 H s 18 1.639857 3 H s + 10 -1.151880 1 O s 11 -0.834739 1 O px + 16 -0.686199 2 H s 19 -0.686153 3 H s + 7 -0.191761 1 O px 6 -0.154311 1 O s + 14 0.121956 2 H s 17 0.121950 3 H s + + Vector 10 Occ=0.000000D+00 E= 7.000042D-01 + MO Center= 8.8D+00, -6.6D-06, 1.1D-12, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.120692 1 O py 8 -0.806319 1 O py + 4 -0.273235 1 O py + + Vector 11 Occ=0.000000D+00 E= 7.038613D-01 + MO Center= 8.5D+00, 6.6D-06, -5.3D-07, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.417486 1 O px 7 -0.793719 1 O px + 10 0.531288 1 O s 15 -0.395272 2 H s + 18 -0.395274 3 H s 3 -0.255053 1 O px + 6 0.088156 1 O s 16 -0.078603 2 H s + 19 -0.078594 3 H s 14 -0.039325 2 H s + + Vector 12 Occ=0.000000D+00 E= 8.313475D-01 + MO Center= 8.7D+00, -1.1D-13, 3.8D-07, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.862572 1 O pz 9 -0.836014 1 O pz + 16 -0.839542 2 H s 19 0.839543 3 H s + 15 -0.325483 2 H s 18 0.325488 3 H s + 5 -0.255616 1 O pz + + Vector 13 Occ=0.000000D+00 E= 1.092292D+00 + MO Center= 9.0D+00, 3.2D-07, 1.6D-06, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.980505 1 O s 6 -1.814285 1 O s + 11 0.690309 1 O px 15 -0.675437 2 H s + 18 -0.675436 3 H s 16 -0.389277 2 H s + 19 -0.389274 3 H s 2 0.243691 1 O s + 1 0.123388 1 O s 7 -0.076540 1 O px + + Vector 14 Occ=0.000000D+00 E= 2.051179D+00 + MO Center= 9.3D+00, -1.3D-09, -1.1D-05, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.687772 2 H s 18 1.687795 3 H s + 14 -1.088444 2 H s 17 -1.088460 3 H s + 10 -0.593618 1 O s 16 -0.512831 2 H s + 19 -0.512842 3 H s 11 -0.404003 1 O px + 3 0.159930 1 O px 6 -0.073867 1 O s + + Vector 15 Occ=0.000000D+00 E= 2.105658D+00 + MO Center= 9.3D+00, -6.6D-16, 1.2D-05, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.719408 2 H s 18 -1.719385 3 H s + 14 -1.099415 2 H s 17 1.099400 3 H s + 16 -0.834650 2 H s 19 0.834643 3 H s + 13 -0.350552 1 O pz 5 0.200124 1 O pz + 9 -0.039208 1 O pz + + Vector 16 Occ=0.000000D+00 E= 4.618562D+00 + MO Center= 8.8D+00, 6.6D-09, 5.0D-16, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.393755 1 O py 4 -1.261295 1 O py + 12 -0.546794 1 O py + + Vector 17 Occ=0.000000D+00 E= 4.723593D+00 + MO Center= 8.8D+00, 5.0D-09, -2.6D-08, r^2= 4.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.441554 1 O px 3 -1.262382 1 O px + 11 -0.699058 1 O px 15 0.366776 2 H s + 18 0.366775 3 H s 10 -0.349390 1 O s + 14 -0.242015 2 H s 17 -0.242015 3 H s + 6 0.084895 1 O s + + Vector 18 Occ=0.000000D+00 E= 4.893854D+00 + MO Center= 8.8D+00, 4.0D-16, 4.7D-08, r^2= 4.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.537567 1 O pz 5 -1.272999 1 O pz + 13 -0.894430 1 O pz 15 0.395055 2 H s + 18 -0.395055 3 H s 14 -0.316350 2 H s + 17 0.316351 3 H s 16 0.166774 2 H s + 19 -0.166774 3 H s + + Vector 19 Occ=0.000000D+00 E= 4.933804D+01 + MO Center= 8.8D+00, 1.4D-10, 2.1D-10, r^2= 3.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -2.330429 1 O s 1 2.245702 1 O s + 10 -0.253518 1 O s 6 0.249350 1 O s + 11 -0.048946 1 O px 15 0.046308 2 H s + 18 0.046308 3 H s 16 0.032618 2 H s + 19 0.032618 3 H s + + + center of mass + -------------- + x = 16.69889814 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.098328124931 0.000000000000 0.000000000000 + 0.000000000000 5.855551995131 0.000000000000 + 0.000000000000 0.000000000000 1.757223870200 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.974958 -83.443378 -83.443378 167.861714 + 1 0 1 0 0.000001 0.000000 0.000000 0.000000 + 1 0 0 1 0.000003 0.000002 0.000002 0.000000 + + 2 2 0 0 27.984397 -1395.670873 -1395.670873 2819.326144 + 2 1 1 0 0.000010 0.000005 0.000005 0.000000 + 2 1 0 1 0.000054 0.000027 0.000027 0.000000 + 2 0 2 0 -5.403319 -2.701660 -2.701660 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.040394 -3.553451 -3.553451 4.066508 + + + Parallel integral file used 1 records with 0 large values + + *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS *** + Entering AOResponse driver routine + + +-------------------------------------------------------------------------------- + + **************** + *** RESPONSE *** + **************** + + Response module for NWChem and dynamic CPKS solver + developed by J. Autschbach and coworkers, SUNY Buffalo + The methodology used in this program is described in + ChemPhysChem 12 (2011), 3224-3235 (main reference) + J. Chem. Phys. 123 (2005), 114103 + J. Chem. Phys. 122 (2005), 224115 + J. Chem. Phys. 122 (2005), 074105 + Comp. Lett. 3 (2007), 131-150 (contact JA for a copy) + Please cite this work in publications based on results + obtained with this code. Thank you! + + For extension of response module to open shell + calculations please acknowledge: + F. Aquino, Northwestern University, Schatz Rsrch Group + The update to the methodology is described in + J. Phys. Chem. A 118 (2014) 517-525 + + + + ----------------------------------------------- + Solving response equations for perturbing field + ----------------------------------------------- + + number of frequencies: 1 + frequency in a.u.: 0.1400000E+00 + Perturbing field: electric + Using El. Dipole Length Gauge + + Setting up CPKS with frequency omega = 0.14000000 a.u. + + + NWChem Dynamic CPHF Module + -------------------------- + + + scftype = RHF + nclosed = 5 + nopen = 0 + variables = 140 + num. vecs = 3 + tolerance = 1.0D-04 + max. iter = 50 + + User requested tolerance below 1.000000000000000E-004 + Setting pre-seed tolerance to 1.000000000000000E-004 + Seeding QMR + Converged in 14 iterations + Took 1.444101333618164E-002 seconds + DIM/QM Results + -------------- + + + ================================================== + DIM/QM Energy + -------------------------------------------------- + Polarization (Dipole, el.) = -0.1128959681 + Polarization (Dipole, nuc) = 0.1094586057 + Total Energy = -0.0034373624 + ================================================== + ElementsAg + + ================================================== + DIM COORDINATES + -------------------------------------------------- + X Y Z + -------------------------------------------------- + 1 Ag 0.00000 0.00000 0.00000 + 2 Ag 5.45942 0.00000 0.00000 + 3 Ag 10.91884 0.00000 0.00000 + 4 Ag 2.44036 4.88072 0.00000 + 5 Ag 7.89978 4.88072 0.00000 + 6 Ag 4.88072 9.76144 0.00000 + 7 Ag 2.45128 1.51772 4.63505 + 8 Ag 7.91070 1.51772 4.63505 + 9 Ag 4.89164 6.39844 4.63505 + 10 Ag 4.90256 3.03544 9.27009 + 11 Ag -2.42944 3.95262 2.87165 + 12 Ag 0.02184 5.46488 7.50670 + 13 Ag 0.01092 8.83334 2.87165 + 14 Ag -4.85888 7.90524 5.74331 + 15 Ag 2.44036 1.50823 -4.64184 + 16 Ag 7.89978 1.50823 -4.64184 + 17 Ag 4.88072 3.01645 -9.28368 + 18 Ag 4.89164 6.38542 -4.65297 + 19 Ag -2.42944 3.95253 -2.87177 + 20 Ag 0.02184 8.82804 -2.87771 + 21 Ag 0.01092 5.46076 -7.51362 + 22 Ag -4.85888 7.90506 -5.74355 + 23 Ag 2.44036 -3.94859 -2.86882 + 24 Ag 7.89978 -3.94859 -2.86882 + 25 Ag 4.88072 -7.89717 -5.73763 + 26 Ag 4.89164 -2.45203 -7.51074 + 27 Ag -2.42944 -1.50982 -4.64651 + 28 Ag 0.02184 -0.00885 -9.28522 + 29 Ag 0.01092 -5.45841 -7.51532 + 30 Ag -4.85888 -3.01964 -9.29302 + 31 Ag 2.44036 -3.94859 2.86882 + 32 Ag 7.89978 -3.94859 2.86882 + 33 Ag 4.88072 -7.89717 5.73763 + 34 Ag 4.89164 -7.90086 0.01108 + 35 Ag -2.42944 -4.88565 0.00007 + 36 Ag 0.02184 -8.83351 -2.86087 + 37 Ag 0.01092 -8.83424 2.86889 + 38 Ag -4.85888 -9.77130 0.00015 + 39 Ag 4.89164 -2.43097 7.51759 + 40 Ag -2.42944 -1.50968 4.64655 + 41 Ag 0.02184 -5.45056 7.51711 + 42 Ag 0.01092 -0.00145 9.28840 + 43 Ag -4.85888 -3.01936 9.29311 + 44 Ag -5.45942 0.00000 0.00000 + 45 Ag -10.91884 0.00000 0.00000 + 46 Ag -7.89978 3.94859 -2.86882 + 47 Ag -7.91070 3.95227 2.85774 + 48 Ag -4.89164 7.90086 -0.01108 + 49 Ag -7.89978 -1.50823 -4.64184 + 50 Ag -4.89164 2.43097 -7.51759 + 51 Ag -7.89978 -4.88072 -0.00000 + 52 Ag -4.89164 -6.39844 -4.63505 + 53 Ag -7.89978 -1.50823 4.64184 + 54 Ag -4.89164 -6.38542 4.65297 + 55 Ag -4.89164 2.45203 7.51074 + + ================================================== + Total induced dipole moment in DIM system : + -------------------------------------------------- + A.U.: 1.22255361 -0.00027738 -0.00034373 + Debye: 3.10742121 -0.00070504 -0.00087368 + ================================================== + + ================================================== + Induced dipoles for each DIM atom : + -------------------------------------------------- + ATOM Dipole + X Y Z + -------------------------------------------------- + 1 Ag 0.07298 0.00001 0.00001 + 2 Ag 0.19727 -0.00007 -0.00007 + 3 Ag 0.55712 -0.00005 -0.00011 + 4 Ag 0.01813 -0.02037 0.00000 + 5 Ag 0.02667 -0.06402 -0.00006 + 6 Ag 0.00426 -0.02513 0.00001 + 7 Ag 0.01172 -0.00625 -0.01996 + 8 Ag 0.00970 -0.01901 -0.06483 + 9 Ag 0.00303 -0.00595 -0.00635 + 10 Ag 0.00188 -0.00776 -0.02444 + 11 Ag 0.00827 -0.00788 -0.00687 + 12 Ag 0.00475 -0.00533 -0.00450 + 13 Ag 0.00522 -0.00602 -0.00480 + 14 Ag 0.00699 -0.00741 -0.00547 + 15 Ag 0.01173 -0.00622 0.01986 + 16 Ag 0.00973 -0.01879 0.06447 + 17 Ag 0.00180 -0.00771 0.02430 + 18 Ag 0.00289 -0.00596 0.00628 + 19 Ag 0.00825 -0.00792 0.00690 + 20 Ag 0.00516 -0.00598 0.00489 + 21 Ag 0.00461 -0.00531 0.00452 + 22 Ag 0.00696 -0.00742 0.00549 + 23 Ag 0.01568 0.01637 0.01242 + 24 Ag 0.02024 0.05079 0.04106 + 25 Ag 0.00334 0.02024 0.01514 + 26 Ag 0.00244 0.00195 0.00958 + 27 Ag 0.00763 0.00269 0.01016 + 28 Ag 0.00461 0.00183 0.00682 + 29 Ag 0.00496 0.00215 0.00720 + 30 Ag 0.00685 0.00282 0.00884 + 31 Ag 0.01571 0.01643 -0.01237 + 32 Ag 0.02025 0.05086 -0.04098 + 33 Ag 0.00334 0.02028 -0.01510 + 34 Ag 0.00322 0.00782 0.00009 + 35 Ag 0.00864 0.01044 0.00002 + 36 Ag 0.00496 0.00735 0.00003 + 37 Ag 0.00498 0.00736 -0.00005 + 38 Ag 0.00703 0.00919 0.00001 + 39 Ag 0.00238 0.00208 -0.00951 + 40 Ag 0.00761 0.00270 -0.01016 + 41 Ag 0.00493 0.00211 -0.00722 + 42 Ag 0.00463 0.00184 -0.00683 + 43 Ag 0.00685 0.00284 -0.00883 + 44 Ag 0.02731 0.00001 0.00000 + 45 Ag 0.01311 0.00001 0.00000 + 46 Ag 0.00448 -0.00296 0.00209 + 47 Ag 0.00450 -0.00297 -0.00207 + 48 Ag 0.00400 -0.00320 0.00002 + 49 Ag 0.00433 0.00118 0.00349 + 50 Ag 0.00419 -0.00100 0.00351 + 51 Ag 0.00457 0.00361 -0.00000 + 52 Ag 0.00407 0.00261 0.00217 + 53 Ag 0.00433 0.00118 -0.00348 + 54 Ag 0.00406 0.00261 -0.00216 + 55 Ag 0.00421 -0.00096 -0.00351 + ================================================== + + + #quartets = 4.186D+03 #integrals = 1.018D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./dimqm_fd_pol.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 233393 + No. of bits per label = 8 No. of bits per value = 64 + + gm -1 wg -1 + SCF residual: 2.060587675005741E-006 + + +Iterative solution of linear equations + No. of variables 140 + No. of equations 3 + Maximum subspace 30 + Convergence 1.0D-04 + Start time 1.0 + + + iter nsub residual time + ---- ------ -------- --------- + DM absmax 0.445502E+00 + DM abssum 0.168048E+02 + 1 ps= 0.000000000000000E+000 + DM absmax 0.362539E+00 + DM abssum 0.950650E+01 + 2 ps= 0.000000000000000E+000 + DM absmax 0.486020E+00 + DM abssum 0.213822E+02 + 3 ps= 0.000000000000000E+000 + First cycle, no old dipoles! + Requested tolerance below 1.0d-4 + Setting x+ dir tolerance to 1.0d-4 to start + Seeding QMR + Converged in 65 iterations + Took 6.200814247131348E-002 seconds + Total induced dipole moment for x+ perturbation + X: 0.136739334010378 0.268608822092356 + Y: -2.722093738941325E-003 -2.101124794847038E-005 + Z: 1.189744989467894E-002 -1.882708045723824E-003 + + Max error in real dipoles: 5.55753009723405 + Max error in imag dipoles: 0.900571151791098 + First cycle, no old dipoles! + Requested tolerance below 1.0d-4 + Setting x- dir tolerance to 1.0d-4 to start + Seeding QMR + Converged in 69 iterations + Took 6.600713729858398E-002 seconds + Total induced dipole moment for x- perturbation + X: -4.37539836815302 -0.145923432390985 + Y: 4.453817628467119E-004 1.375365449792620E-004 + Z: -4.003140985626034E-002 -1.486757864625809E-003 + + Max error in real dipoles: 0.201537783713366 + Max error in imag dipoles: 2.666218482800670E-002 + First cycle, no old dipoles! + Requested tolerance below 1.0d-4 + Setting y+ dir tolerance to 1.0d-4 to start + Seeding QMR + Converged in 70 iterations + Took 6.568479537963867E-002 seconds + Total induced dipole moment for y+ perturbation + X: 1.528580297569866E-003 7.902069921771364E-005 + Y: -1.25162195662795 -4.349488170685127E-002 + Z: 4.839574893411788E-004 -5.415393738697847E-004 + + Max error in real dipoles: 0.220251144818526 + Max error in imag dipoles: 5.754375752789318E-002 + First cycle, no old dipoles! + Requested tolerance below 1.0d-4 + Setting y- dir tolerance to 1.0d-4 to start + Seeding QMR + Converged in 70 iterations + Took 6.609201431274414E-002 seconds + Total induced dipole moment for y- perturbation + X: 1.530345530288552E-003 8.475533849998471E-005 + Y: -1.25403362882590 -4.303029607720897E-002 + Z: 3.972470959737046E-004 -5.276921511547412E-004 + + Max error in real dipoles: 0.226356603919953 + Max error in imag dipoles: 5.921635414743263E-002 + First cycle, no old dipoles! + Requested tolerance below 1.0d-4 + Setting z+ dir tolerance to 1.0d-4 to start + Seeding QMR + Converged in 72 iterations + Took 6.851506233215332E-002 seconds + Total induced dipole moment for z+ perturbation + X: -6.670346627858093E-003 -2.728198839075241E-004 + Y: -2.358652906526357E-003 2.326648559198712E-003 + Z: -2.96181920943831 -0.104333592271396 + + Max error in real dipoles: 0.479312910959255 + Max error in imag dipoles: 0.131166359912329 + First cycle, no old dipoles! + Requested tolerance below 1.0d-4 + Setting z- dir tolerance to 1.0d-4 to start + Seeding QMR + Converged in 74 iterations + Took 7.137989997863770E-002 seconds + Total induced dipole moment for z- perturbation + X: -0.241480972053958 -1.757521825848065E-002 + Y: -9.217768328455833E-004 1.016635888845827E-003 + Z: -1.27138218088850 -4.589012252025459E-002 + + Max error in real dipoles: 0.250079980745126 + Max error in imag dipoles: 5.322006917562955E-002 + 1 3 1.85D+00 1.8 + DM absmax 0.202622E+00 + DM abssum 0.108874E+02 + 1 ps= 0.000000000000000E+000 + DM absmax 0.341695E+00 + DM abssum 0.899739E+01 + 2 ps= 0.000000000000000E+000 + DM absmax 0.366600E+00 + DM abssum 0.163049E+02 + 3 ps= 0.000000000000000E+000 + Seeding QMR + Converged in 65 iterations + Took 6.236600875854492E-002 seconds + Total induced dipole moment for x+ perturbation + X: 9.929231780400019E-002 0.151325252294390 + Y: -1.499924537916817E-003 -1.247839599864773E-005 + Z: 6.713344294275012E-003 -1.055674214234789E-003 + + Max error in real dipoles: 2.43761859185850 + Max error in imag dipoles: 0.394755418922503 + Seeding QMR + Converged in 75 iterations + Took 7.151222229003906E-002 seconds + Total induced dipole moment for x- perturbation + X: -1.43346209613346 1.313875773561797E-002 + Y: -4.167983138683620E-004 4.909061480342530E-005 + Z: -3.272531572918972E-002 -1.743367727751076E-003 + + Max error in real dipoles: 1.28524369918756 + Max error in imag dipoles: 0.223933669483264 + Seeding QMR + Converged in 71 iterations + Took 6.693100929260254E-002 seconds + Total induced dipole moment for y+ perturbation + X: 1.406395068605563E-003 7.174517091025753E-005 + Y: -1.15355797505114 -4.014745893655017E-002 + Z: 5.071950741597359E-004 -4.964600957166193E-004 + + Max error in real dipoles: 1.788701319396557E-002 + Max error in imag dipoles: 4.682261286970225E-003 + Seeding QMR + Converged in 71 iterations + Took 6.769800186157227E-002 seconds + Total induced dipole moment for y- perturbation + X: 1.402241138455169E-003 8.035090244609862E-005 + Y: -1.12468648658139 -3.858528423637980E-002 + Z: 3.799845226232154E-004 -4.728075295211253E-004 + + Max error in real dipoles: 2.329774045422489E-002 + Max error in imag dipoles: 6.086082104986248E-003 + Seeding QMR + Converged in 72 iterations + Took 6.764388084411621E-002 seconds + Total induced dipole moment for z+ perturbation + X: -4.829313036673499E-003 -2.011859487292440E-004 + Y: -1.660761155971802E-003 1.687180754984682E-003 + Z: -2.14952030676709 -7.577040099342865E-002 + + Max error in real dipoles: 0.131864836881270 + Max error in imag dipoles: 3.611800954248726E-002 + Seeding QMR + Converged in 74 iterations + Took 6.925511360168457E-002 seconds + Total induced dipole moment for z- perturbation + X: -0.247214386906457 -1.799730629688963E-002 + Y: -6.314116732694143E-004 7.947714941461534E-004 + Z: -0.989892750831350 -3.568399533491348E-002 + + Max error in real dipoles: 4.420423534422627E-002 + Max error in imag dipoles: 1.170095424429379E-002 + 2 6 1.44D+00 2.6 + DM absmax 0.271434E+00 + DM abssum 0.113109E+02 + 1 ps= 0.000000000000000E+000 + DM absmax 0.343270E+00 + DM abssum 0.896907E+01 + 2 ps= 0.000000000000000E+000 + DM absmax 0.377737E+00 + DM abssum 0.166931E+02 + 3 ps= 0.000000000000000E+000 + Seeding QMR + Converged in 65 iterations + Took 6.228995323181152E-002 seconds + Total induced dipole moment for x+ perturbation + X: 0.114469505955431 0.169009565251693 + Y: -1.682032076172723E-003 -6.995518183427682E-006 + Z: 7.504354141608591E-003 -1.174410783813216E-003 + + Max error in real dipoles: 0.363766394930639 + Max error in imag dipoles: 5.903328084830661E-002 + Seeding QMR + Converged in 74 iterations + Took 7.140898704528809E-002 seconds + Total induced dipole moment for x- perturbation + X: -2.35487184422120 -5.242075888900683E-002 + Y: -5.006633619799965E-007 7.783627858066047E-005 + Z: -3.098661134779480E-002 -1.374201714939578E-003 + + Max error in real dipoles: 0.731431434413580 + Max error in imag dipoles: 0.123325020617129 + Seeding QMR + Converged in 71 iterations + Took 6.774902343750000E-002 seconds + Total induced dipole moment for y+ perturbation + X: 1.411446660579303E-003 6.926393964132218E-005 + Y: -1.15748619512371 -4.027402116414275E-002 + Z: 5.087496356239590E-004 -5.031783039076265E-004 + + Max error in real dipoles: 7.952772124912577E-004 + Max error in imag dipoles: 2.095492405959562E-004 + Seeding QMR + Converged in 70 iterations + Took 6.586384773254395E-002 seconds + Total induced dipole moment for y- perturbation + X: 1.431394908759320E-003 8.114804014885089E-005 + Y: -1.14072483319132 -3.913619128570041E-002 + Z: 3.810763341580634E-004 -4.812255277790393E-004 + + Max error in real dipoles: 2.887831674773800E-003 + Max error in imag dipoles: 7.513939490247645E-004 + Seeding QMR + Converged in 72 iterations + Took 6.792402267456055E-002 seconds + Total induced dipole moment for z+ perturbation + X: -4.978605632632083E-003 -2.110526787718059E-004 + Y: -1.712059859462017E-003 1.736665570486587E-003 + Z: -2.21383389533984 -7.801898127430712E-002 + + Max error in real dipoles: 1.056108391033711E-002 + Max error in imag dipoles: 2.894636200043404E-003 + Seeding QMR + Converged in 74 iterations + Took 6.967997550964355E-002 seconds + Total induced dipole moment for z- perturbation + X: -0.238796235499308 -1.738352320581278E-002 + Y: -6.540140639813702E-004 8.095788231956393E-004 + Z: -1.01018873302503 -3.642807697070916E-002 + + Max error in real dipoles: 6.989453487096398E-003 + Max error in imag dipoles: 1.173924808828303E-003 + 3 9 4.95D-02 3.4 + DM absmax 0.270443E+00 + DM abssum 0.113944E+02 + 1 ps= 0.000000000000000E+000 + DM absmax 0.343371E+00 + DM abssum 0.897343E+01 + 2 ps= 0.000000000000000E+000 + DM absmax 0.377760E+00 + DM abssum 0.166961E+02 + 3 ps= 0.000000000000000E+000 + Dipole error below 1.00000000000000 + Setting current system as seed + Reverting tolerance back to 1.000000000000000E-007 + Using previous dipoles + res0: 1.106154096474352E-002 + Projecting 74 steps + Projected res_0: 1.254706482056777E-002 + Converged in 121 iterations + Took 0.108453035354614 seconds + Total induced dipole moment for x+ perturbation + X: 0.114041138941535 0.170329944320095 + Y: -1.633556615790458E-003 -3.466653234496415E-005 + Z: 7.607083042060907E-003 -1.202427728440633E-003 + + Max error in real dipoles: 2.791814390042102E-002 + Max error in imag dipoles: 4.510271092768470E-003 + Using previous dipoles + res0: 3.943985508811354E-003 + Projecting 74 steps + Projected res_0: 7.274091123042442E-005 + Converged in 106 iterations + Took 9.706711769104004E-002 seconds + Total induced dipole moment for x- perturbation + X: -2.35286270842777 -5.120595609456941E-002 + Y: -1.214646822619435E-005 7.772938785722335E-005 + Z: -3.131304765996264E-002 -1.396029253586037E-003 + + Max error in real dipoles: 2.400831172978846E-002 + Max error in imag dipoles: 3.893691218633963E-003 + Using previous dipoles + res0: 4.695259428158128E-003 + Projecting 70 steps + Projected res_0: 1.076764124899400E-004 + Converged in 106 iterations + Took 9.537410736083984E-002 seconds + Total induced dipole moment for y+ perturbation + X: 1.399682963041077E-003 6.936043104242276E-005 + Y: -1.15802733338421 -4.029233807948271E-002 + Z: 4.780023841657877E-004 -5.048020858248944E-004 + + Max error in real dipoles: 1.173231238160988E-004 + Max error in imag dipoles: 3.549532642463382E-005 + Using previous dipoles + res0: 4.747930403189172E-003 + Projecting 70 steps + Projected res_0: 6.076520414135240E-006 + Converged in 80 iterations + Took 8.051800727844238E-002 seconds + Total induced dipole moment for y- perturbation + X: 1.419046843342979E-003 7.926296494682478E-005 + Y: -1.14105675452208 -3.914818255264171E-002 + Z: 3.476431557885365E-004 -4.844483858774760E-004 + + Max error in real dipoles: 8.976840863589297E-005 + Max error in imag dipoles: 2.656229454110759E-005 + Using previous dipoles + res0: 8.736241244408458E-003 + Projecting 74 steps + Projected res_0: 1.723773927393722E-003 + Converged in 113 iterations + Took 0.101009130477905 seconds + Total induced dipole moment for z+ perturbation + X: -4.973852288612468E-003 -2.101120996682304E-004 + Y: -1.739297439629181E-003 1.738613622677316E-003 + Z: -2.21495169213782 -7.806108225662994E-002 + + Max error in real dipoles: 1.765935907356853E-004 + Max error in imag dipoles: 5.144452212368922E-005 + Using previous dipoles + res0: 3.877031866540436E-003 + Projecting 74 steps + Projected res_0: 5.831841399492525E-006 + Converged in 83 iterations + Took 7.626199722290039E-002 seconds + Total induced dipole moment for z- perturbation + X: -0.240067843190042 -1.747682442928174E-002 + Y: -7.139804181514123E-004 8.079352153321975E-004 + Z: -1.01089176136296 -3.645333737416718E-002 + + Max error in real dipoles: 1.042381892251976E-003 + Max error in imag dipoles: 1.751442110188850E-004 + 4 12 1.02D-03 4.3 + DM absmax 0.270447E+00 + DM abssum 0.113940E+02 + 1 ps= 0.000000000000000E+000 + DM absmax 0.343371E+00 + DM abssum 0.897341E+01 + 2 ps= 0.000000000000000E+000 + DM absmax 0.377753E+00 + DM abssum 0.166960E+02 + 3 ps= 0.000000000000000E+000 + Using previous dipoles + res0: 1.106019654968688E-002 + Projecting 74 steps + Projected res_0: 1.254558723641335E-002 + Converged in 121 iterations + Took 0.108278036117554 seconds + Total induced dipole moment for x+ perturbation + X: 0.114060378716629 0.170310045720995 + Y: -1.632119696188834E-003 -3.462384898926096E-005 + Z: 7.607823792536657E-003 -1.202215409118322E-003 + + Max error in real dipoles: 4.249546434547113E-004 + Max error in imag dipoles: 6.850469278885107E-005 + Using previous dipoles + res0: 3.943506854334036E-003 + Projecting 74 steps + Projected res_0: 7.395354686497553E-005 + Converged in 106 iterations + Took 9.690690040588379E-002 seconds + Total induced dipole moment for x- perturbation + X: -2.35226755210055 -5.117210206624308E-002 + Y: -1.121079832407546E-005 7.774740587827259E-005 + Z: -3.130849349660925E-002 -1.395984736792301E-003 + + Max error in real dipoles: 2.942730147950101E-004 + Max error in imag dipoles: 5.082055896517279E-005 + Using previous dipoles + res0: 4.695248076680206E-003 + Projecting 70 steps + Projected res_0: 1.076774750748715E-004 + Converged in 104 iterations + Took 9.331703186035156E-002 seconds + Total induced dipole moment for y+ perturbation + X: 1.399535591028511E-003 6.995195290210960E-005 + Y: -1.15802491879324 -4.029226062296944E-002 + Z: 4.774230805485793E-004 -5.048231412179381E-004 + + Max error in real dipoles: 1.230137027191663E-005 + Max error in imag dipoles: 1.993442939809525E-006 + Using previous dipoles + res0: 4.747904252001909E-003 + Projecting 70 steps + Projected res_0: 6.076864073305040E-006 + Converged in 78 iterations + Took 7.666707038879395E-002 seconds + Total induced dipole moment for y- perturbation + X: 1.410834416822423E-003 7.909048626740609E-005 + Y: -1.14105044438418 -3.914796685720073E-002 + Z: 3.473270589000529E-004 -4.844556779795631E-004 + + Max error in real dipoles: 2.106579275678406E-006 + Max error in imag dipoles: 3.441030005310597E-007 + Using previous dipoles + res0: 8.736003863731740E-003 + Projecting 74 steps + Projected res_0: 1.723736501627863E-003 + Converged in 114 iterations + Took 0.103327035903931 seconds + Total induced dipole moment for z+ perturbation + X: -4.973736830698045E-003 -2.100139433130026E-004 + Y: -1.739848048758097E-003 1.738553132795841E-003 + Z: -2.21488647173257 -7.805869652539502E-002 + + Max error in real dipoles: 1.026036148660259E-005 + Max error in imag dipoles: 2.610945126158004E-006 + Using previous dipoles + res0: 3.876912406996919E-003 + Projecting 74 steps + Projected res_0: 5.770000508209984E-006 + Converged in 83 iterations + Took 7.575011253356934E-002 seconds + Total induced dipole moment for z- perturbation + X: -0.240026877028956 -1.747376903198902E-002 + Y: -7.145090030911093E-004 8.078983578887824E-004 + Z: -1.01086753735933 -3.645250211654485E-002 + + Max error in real dipoles: 3.533520309337290E-005 + Max error in imag dipoles: 5.937977807811412E-006 + 5 15 5.72D-05 5.3 + + Parallel integral file used 1 records with 0 large values + + + Electric Dipole Response Matrix (nonzero elements): + + 1 2 3 + 1 4.1951 -0.0000 -0.0001 + 2 -0.0000 3.4340 -0.0002 + 3 -0.0001 -0.0002 7.1769 + + ------------------------------------------ + average: 4.93534 + I 0.00000 + + + DFT Linear Response polarizability / au + Frequency = 0.1400000 / au + Wavelength = 325.4525214 / nm + X Y Z + ----------------------------------------------- + X 4.1951088 -0.0000437 -0.0001467 + Y -0.0000444 3.4339777 -0.0001504 + Z -0.0001471 -0.0001505 7.1769454 + ----------------------------------------------- + Eigenvalues = 4.1951088 3.4339777 7.1769454 + Isotropic = 4.9353440 + Anisotropic = 2.7976465 + ----------------------------------------------- + + Magnetic Dipole Response Matrix (nonzero elements): + Optical rotation tensor Beta + + 1 2 3 + 1 0.0000 0.0012 -0.0005 + 2 0.0000 0.0012 38.7607 + 3 0.0000 -57.5118 -0.0017 + + ------------------------------------------ + average: -0.00016 + I 0.00000 + + Principal components and PAS (Real part) + -38.76093 + 38.76045 + 0.00000 + ------------------------ + average: -0.00016 + + 1 2 3 + 1 0.0000 0.0000 1.0000 + 2 -0.7071 0.7071 0.0000 + 3 0.7071 0.7071 -0.0000 + Regular QMR + Converged in 109 iterations + Took 9.667301177978516E-002 seconds + Regular QMR + Converged in 108 iterations + Took 9.446287155151367E-002 seconds + Regular QMR + Converged in 109 iterations + Took 9.523701667785645E-002 seconds +Polarizability tensor for DIM system: Frequency-Dependent Real + X Y Z + ----------------------------------------------- + X 4462.9893016 -1.2738702 -0.6846947 + Y -1.2738617 4484.6428218 0.8283293 + Z -0.6846874 0.8283400 4485.8602353 + ----------------------------------------------- + +Polarizability tensor for DIM system: Frequency-Dependent Imag + X Y Z + ----------------------------------------------- + X 224.0249585 -0.0443093 0.0340476 + Y -0.0443117 224.9203943 0.0663582 + Z 0.0340436 0.0663578 225.0270225 + ----------------------------------------------- + + Total time: 0.287100076675415 + Exiting AOResponse driver routine + + Task times cpu: 5.4s wall: 5.5s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + array 0 => double complex dimqm:diagFD(165,1), handle: -994 + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 1066 1065 7.71e+04 5379 2.22e+05 534 0 3842 +number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 +bytes total: 3.39e+07 6.15e+06 2.20e+07 1.52e+02 0.00e+00 3.07e+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: 193968 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 25 52 + current total bytes 0 0 + maximum total bytes 3323784 22510664 + maximum total K-bytes 3324 22511 + maximum total M-bytes 4 23 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, + V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, + A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, + J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison, + J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, + V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, + L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, + L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, + K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, + J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, + M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, + J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 5.4s wall: 5.6s