From 245e0f7ef7cfc3dcfffb715e5f57fdf8af4bd8b0 Mon Sep 17 00:00:00 2001 From: Ken Lopata Date: Fri, 15 Mar 2013 00:49:46 +0000 Subject: [PATCH] added water absorption spectrum rt-tddft QA test --- QA/tests/rt_tddft_tcne_spinkick/tcne.nw | 8 +- QA/tests/rt_tddft_tcne_spinkick/tcne.out | 8 +- QA/tests/rt_tddft_water_abs_spec/water.nw | 141 + QA/tests/rt_tddft_water_abs_spec/water.out | 4845 ++++++++++++++++++++ 4 files changed, 4994 insertions(+), 8 deletions(-) create mode 100644 QA/tests/rt_tddft_water_abs_spec/water.nw create mode 100644 QA/tests/rt_tddft_water_abs_spec/water.out diff --git a/QA/tests/rt_tddft_tcne_spinkick/tcne.nw b/QA/tests/rt_tddft_tcne_spinkick/tcne.nw index 897ba13947..05bbe01c02 100644 --- a/QA/tests/rt_tddft_tcne_spinkick/tcne.nw +++ b/QA/tests/rt_tddft_tcne_spinkick/tcne.nw @@ -7,10 +7,10 @@ ## beta spin with a negative kick. ## ## Suggested checks: -## nw_rtparse.py -xdipole -salpha -pz -c myrun.out tcne.out -## nw_rtparse.py -xdipole -sbeta -pz -c myrun.out tcne.out -## nw_rtparse.py -xenergy -c myrun.out tcne.out -## nw_rtparse.py -xS2 -c myrun.out tcne.out +## nw_rtparse -xdipole -salpha -pz -c myrun.out tcne.out +## nw_rtparse -xdipole -sbeta -pz -c myrun.out tcne.out +## nw_rtparse -xenergy -c myrun.out tcne.out +## nw_rtparse -xS2 -c myrun.out tcne.out ## title "Tetracyanoethylene anion" diff --git a/QA/tests/rt_tddft_tcne_spinkick/tcne.out b/QA/tests/rt_tddft_tcne_spinkick/tcne.out index 0cd15a10cd..cc2766d482 100644 --- a/QA/tests/rt_tddft_tcne_spinkick/tcne.out +++ b/QA/tests/rt_tddft_tcne_spinkick/tcne.out @@ -12,10 +12,10 @@ ## beta spin with a negative kick. ## ## Suggested checks: -## nw_rtparse.py -xdipole -salpha -pz -c myrun.out tcne.out -## nw_rtparse.py -xdipole -sbeta -pz -c myrun.out tcne.out -## nw_rtparse.py -xenergy -c myrun.out tcne.out -## nw_rtparse.py -xS2 -c myrun.out tcne.out +## nw_rtparse -xdipole -salpha -pz -c myrun.out tcne.out +## nw_rtparse -xdipole -sbeta -pz -c myrun.out tcne.out +## nw_rtparse -xenergy -c myrun.out tcne.out +## nw_rtparse -xS2 -c myrun.out tcne.out ## title "Tetracyanoethylene anion" diff --git a/QA/tests/rt_tddft_water_abs_spec/water.nw b/QA/tests/rt_tddft_water_abs_spec/water.nw new file mode 100644 index 0000000000..5937971cd9 --- /dev/null +++ b/QA/tests/rt_tddft_water_abs_spec/water.nw @@ -0,0 +1,141 @@ +## +## Real-time TDDFT QA +## rt_tddft_water_abs_spec +## +## This computes the water TD Hartree-Fock absorption spectrum via +## three kick-type excitations (x,y,z polarizations). I picked HF +## rather than DFT since this test propagates for a long time, and DFT +## grids are significantly slower than just the 2e integrals for this +## small system. +## +## The linear-response TDDFT spectrum is first computed (for +## comparison), then a series of kick excitations are performed (each +## tagged differently). To save on output size, only dipole moments +## are printed. +## +## To compute the absorption spectrum, extract the x-dipole for the x +## kick run and Fourier transform, then repeat for the y and z kick +## simulations: +## +## nw_rtparse -xdipole -tkickx -px | fft1d > xw.dat +## nw_rtparse -xdipole -tkicky -py | fft1d > yw.dat +## nw_rtparse -xdipole -tkickz -pz | fft1d > zw.dat +## +## where fft1d is your favorite 1D FFT program which reads in: t, f(t) +## and outputs: w, Re[f(w)], Im[f(w)]. +## +## To plot the absorption spectrum in gnuplot, for example, +## (neglecting prefactors): +## +## paste xw.dat yw.dat zw.dat > sw.dat +## +## gnuplot> plot "sw.dat" u ($1*27.2114):($1*abs($3+$7+$11)) w l +## +## Note the abs of imag part arises if FFT give negative imag parts, +## which can be "rotated" arbitarily to be purely positive. Also note +## the 27.2114 to plot in eV (output is in atomic units). Of course, +## you should compare this plot to the linear response roots, in which +## case you should look around the region [0:40] eV. +## +## +## Suggested checks: +## nw_rtparse -xdipole -tkickx -px -c myrun.out water.out +## nw_rtparse -xdipole -tkicky -py -c myrun.out water.out +## nw_rtparse -xdipole -tkickz -pz -c myrun.out water.out +## + +title "Water TD Hartree-Fock absorption spectrum" +echo +scratch_dir ./scratch +permanent_dir ./perm + +start water + +## +## aug-cc-pvtz / pbe0 optimized +## +geometry "system" units angstroms nocenter noautoz noautosym + O 0.00000000 -0.00001441 -0.34824012 + H -0.00000000 0.76001092 -0.93285191 + H 0.00000000 -0.75999650 -0.93290797 +end + +set geometry "system" + +basis + * library 6-31G +end + +dft + xc hfexch + direct +end +task dft energy + +tddft + nroots 10 + notriplet +end +task tddft + +unset rt_tddft:* +rt_tddft + tmax 200.0 + dt 0.2 + + nrestarts 0 + + tag "kickx" + print dipole + + field "kick" + type delta + polarization x + max 0.001 + end + + excite "system" with "kick" +end +task dft rt_tddft + +unset rt_tddft:* +rt_tddft + tmax 200.0 + dt 0.2 + + nrestarts 0 + + tag "kicky" + print dipole + + field "kick" + type delta + polarization y + max 0.001 + end + + excite "system" with "kick" +end +task dft rt_tddft + +unset rt_tddft:* +rt_tddft + tmax 200.0 + dt 0.2 + + nrestarts 0 + + tag "kickz" + print dipole + + field "kick" + type delta + polarization z + max 0.001 + end + + excite "system" with "kick" +end +task dft rt_tddft + + diff --git a/QA/tests/rt_tddft_water_abs_spec/water.out b/QA/tests/rt_tddft_water_abs_spec/water.out new file mode 100644 index 0000000000..06c103518e --- /dev/null +++ b/QA/tests/rt_tddft_water_abs_spec/water.out @@ -0,0 +1,4845 @@ + argument 1 = water.nw + + + +============================== echo of input deck ============================== +## +## Real-time TDDFT QA +## rt_tddft_water_abs_spec +## +## This computes the water TD Hartree-Fock absorption spectrum via +## three kick-type excitations (x,y,z polarizations). I picked HF +## rather than DFT since this test propagates for a long time, and DFT +## grids are significantly slower than just the 2e integrals for this +## small system. +## +## The linear-response TDDFT spectrum is first computed (for +## comparison), then a series of kick excitations are performed (each +## tagged differently). To save on output size, only dipole moments +## are printed. +## +## To compute the absorption spectrum, extract the x-dipole for the x +## kick run and Fourier transform, then repeat for the y and z kick +## simulations: +## +## nw_rtparse -xdipole -tkickx -px | fft1d > xw.dat +## nw_rtparse -xdipole -tkicky -py | fft1d > yw.dat +## nw_rtparse -xdipole -tkickz -pz | fft1d > zw.dat +## +## where fft1d is your favorite 1D FFT program which reads in: t, f(t) +## and outputs: w, Re[f(w)], Im[f(w)]. +## +## To plot the absorption spectrum in gnuplot, for example, +## (neglecting prefactors): +## +## paste xw.dat yw.dat zw.dat > sw.dat +## +## gnuplot> plot "sw.dat" u ($1*27.2114):($1*abs($3+$7+$11)) w l +## +## Note the abs of imag part arises if FFT give negative imag parts, +## which can be "rotated" arbitarily to be purely positive. Also note +## the 27.2114 to plot in eV (output is in atomic units). Of course, +## you should compare this plot to the linear response roots, in which +## case you should look around the region [0:40] eV. +## +## +## Suggested checks: +## nw_rtparse -xdipole -tkickx -px -c myrun.out water.out +## nw_rtparse -xdipole -tkicky -py -c myrun.out water.out +## nw_rtparse -xdipole -tkickz -pz -c myrun.out water.out +## + +title "Water TD Hartree-Fock absorption spectrum" +echo +scratch_dir ./scratch +permanent_dir ./perm + +start water + +## +## aug-cc-pvtz / pbe0 optimized +## +geometry "system" units angstroms nocenter noautoz noautosym + O 0.00000000 -0.00001441 -0.34824012 + H -0.00000000 0.76001092 -0.93285191 + H 0.00000000 -0.75999650 -0.93290797 +end + +set geometry "system" + +basis + * library 6-31G +end + +dft + xc hfexch + direct +end +task dft energy + +tddft + nroots 10 + notriplet +end +task tddft + +unset rt_tddft:* +rt_tddft + tmax 200.0 + dt 0.2 + + nrestarts 0 + + tag "kickx" + print dipole + + field "kick" + type delta + polarization x + max 0.001 + end + + excite "system" with "kick" +end +task dft rt_tddft + +unset rt_tddft:* +rt_tddft + tmax 200.0 + dt 0.2 + + nrestarts 0 + + tag "kicky" + print dipole + + field "kick" + type delta + polarization y + max 0.001 + end + + excite "system" with "kick" +end +task dft rt_tddft + +unset rt_tddft:* +rt_tddft + tmax 200.0 + dt 0.2 + + nrestarts 0 + + tag "kickz" + print dipole + + field "kick" + type delta + polarization z + max 0.001 + end + + excite "system" with "kick" +end +task dft rt_tddft + + +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.1.1 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2012 + 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 = hydra + program = /home/lopata/nwchem/nwchem-trunk/bin/LINUX64/nwchem + date = Thu Mar 14 17:47:36 2013 + + compiled = Thu_Mar_14_13:29:59_2013 + source = /home/lopata/nwchem/nwchem-trunk + nwchem branch = Development + nwchem revision = 23769 + ga revision = 10271 + input = water.nw + prefix = water. + data base = ./perm/water.db + status = startup + nproc = 4 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107201 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428802 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = ./perm + 0 scratch = ./scratch + + + + + NWChem Input Module + ------------------- + + + Water TD Hartree-Fock absorption spectrum + ----------------------------------------- + + Scaling coordinates for geometry "system" by 1.889725989 + (inverse scale = 0.529177249) + + + + Geometry "system" -> "" + ----------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 -0.00001441 -0.34824012 + 2 H 1.0000 0.00000000 0.76001092 -0.93285191 + 3 H 1.0000 0.00000000 -0.75999650 -0.93290797 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.1782628739 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 -0.0001905978 -8.7904021739 + + + XYZ format geometry + ------------------- + 3 + system + O 0.00000000 -0.00001441 -0.34824012 + H 0.00000000 0.76001092 -0.93285191 + H 0.00000000 -0.75999650 -0.93290797 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 O | 1.81198 | 0.95886 + 3 H | 1 O | 1.81198 | 0.95886 + ------------------------------------------------------------------------------ + number of included internuclear distances: 2 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 O | 3 H | 104.86 + ------------------------------------------------------------------------------ + number of included internuclear angles: 1 + ============================================================================== + + + + library name resolved from: environment + library file name is: + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * 6-31G on all atoms + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + Water TD Hartree-Fock absorption spectrum + + + Basis "ao basis" -> "ao basis" (cartesian) + ----- + O (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 5.48467170E+03 0.001831 + 1 S 8.25234950E+02 0.013950 + 1 S 1.88046960E+02 0.068445 + 1 S 5.29645000E+01 0.232714 + 1 S 1.68975700E+01 0.470193 + 1 S 5.79963530E+00 0.358521 + + 2 S 1.55396160E+01 -0.110778 + 2 S 3.59993360E+00 -0.148026 + 2 S 1.01376180E+00 1.130767 + + 3 P 1.55396160E+01 0.070874 + 3 P 3.59993360E+00 0.339753 + 3 P 1.01376180E+00 0.727159 + + 4 S 2.70005800E-01 1.000000 + + 5 P 2.70005800E-01 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.87311370E+01 0.033495 + 1 S 2.82539370E+00 0.234727 + 1 S 6.40121700E-01 0.813757 + + 2 S 1.61277800E-01 1.000000 + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 13 + number of shells: 9 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -75.75081731 + + Non-variational initial energy + ------------------------------ + + Total energy = -75.915907 + 1-e energy = -121.707269 + 2-e energy = 36.613100 + HOMO = -0.468530 + LUMO = 0.115869 + + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.11 13106029 + Stack Space remaining (MW): 13.11 13107011 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -75.9474946309 -8.51D+01 3.06D-02 3.24D-01 0.1 + d= 0,ls=0.0,diis 2 -75.9757149522 -2.82D-02 1.04D-02 9.35D-02 0.1 + d= 0,ls=0.0,diis 3 -75.9839094234 -8.19D-03 1.85D-03 1.02D-03 0.1 + d= 0,ls=0.0,diis 4 -75.9840905246 -1.81D-04 3.96D-04 2.61D-05 0.1 + d= 0,ls=0.0,diis 5 -75.9840967231 -6.20D-06 6.99D-05 5.70D-07 0.1 + Resetting Diis + d= 0,ls=0.0,diis 6 -75.9840968772 -1.54D-07 5.74D-06 4.30D-09 0.1 + d= 0,ls=0.0,diis 7 -75.9840968782 -1.02D-09 1.11D-06 1.89D-10 0.1 + + + Total DFT energy = -75.984096878223 + One electron energy = -122.952117279575 + Coulomb energy = 46.741029654579 + Exchange-Corr. energy = -8.951272127150 + Nuclear repulsion energy = 9.178262873922 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-2.056045D+01 + MO Center= -5.3D-18, -1.4D-05, -3.5D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.995784 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.355119D+00 + MO Center= 8.9D-17, -7.4D-06, -5.4D-01, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.480056 1 O s 2 0.469192 1 O s + 1 -0.212519 1 O s + + Vector 3 Occ=2.000000D+00 E=-7.098994D-01 + MO Center= 3.0D-23, -6.4D-06, -5.6D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.505455 1 O py 8 0.269589 1 O py + 10 0.263055 2 H s 12 -0.263055 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.597116D-01 + MO Center= 4.2D-16, -1.8D-05, -2.5D-01, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.550913 1 O pz 9 0.403650 1 O pz + 6 0.305417 1 O s 2 0.180278 1 O s + + Vector 5 Occ=2.000000D+00 E=-5.011199D-01 + MO Center= -4.4D-16, -1.4D-05, -3.5D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.641749 1 O px 7 0.509863 1 O px + + Vector 6 Occ=0.000000D+00 E= 2.034859D-01 + MO Center= 9.8D-17, 1.3D-05, -1.1D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.179896 1 O s 11 -0.992060 2 H s + 13 -0.992059 3 H s 9 -0.474074 1 O pz + 5 -0.230530 1 O pz + + Vector 7 Occ=0.000000D+00 E= 2.994943D-01 + MO Center= -2.5D-24, 1.2D-05, -1.1D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.382377 2 H s 13 -1.382377 3 H s + 8 -0.824334 1 O py 4 -0.337752 1 O py + + Vector 8 Occ=0.000000D+00 E= 1.059009D+00 + MO Center= 3.5D-22, -5.5D-06, -5.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.976427 2 H s 12 -0.976426 3 H s + 8 -0.754487 1 O py 11 -0.486304 2 H s + 13 0.486304 3 H s + + Vector 9 Occ=0.000000D+00 E= 1.164592D+00 + MO Center= 2.0D-15, -1.4D-05, -3.5D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.037346 1 O px 3 0.961356 1 O px + + Vector 10 Occ=0.000000D+00 E= 1.184039D+00 + MO Center= -2.0D-15, 2.2D-06, -8.1D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.848559 2 H s 12 0.848559 3 H s + 5 0.663671 1 O pz 11 -0.546433 2 H s + 13 -0.546433 3 H s 2 -0.261015 1 O s + 9 -0.209863 1 O pz 6 0.167868 1 O s + + Vector 11 Occ=0.000000D+00 E= 1.214727D+00 + MO Center= 8.9D-17, -2.1D-05, -1.7D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.185169 1 O pz 5 -0.725037 1 O pz + 10 0.523960 2 H s 12 0.523960 3 H s + 2 -0.434810 1 O s + + Vector 12 Occ=0.000000D+00 E= 1.379345D+00 + MO Center= 2.5D-23, -1.3D-05, -4.0D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.542111 1 O py 4 -1.034527 1 O py + 11 -0.907157 2 H s 13 0.907157 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.694893D+00 + MO Center= -4.6D-16, -2.3D-06, -6.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.755272 1 O s 2 -1.674450 1 O s + 9 -0.857435 1 O pz 11 -0.613343 2 H s + 13 -0.613343 3 H s 10 -0.462447 2 H s + 12 -0.462447 3 H s 5 0.198567 1 O pz + + + center of mass + -------------- + x = 0.00000000 y = -0.00002266 z = -0.78172300 + + moments of inertia (a.u.) + ------------------ + 6.342577894564 0.000000000000 0.000000000000 + 0.000000000000 2.184963385719 -0.000072538621 + 0.000000000000 -0.000072538621 4.157614508845 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 1 0 0.000038 0.000114 0.000114 -0.000191 + 1 0 0 1 -1.032713 3.878844 3.878844 -8.790402 + + 2 2 0 0 -5.360188 -2.680094 -2.680094 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -3.115641 -3.620487 -3.620487 4.125334 + 2 0 1 1 0.000040 -0.000104 -0.000104 0.000247 + 2 0 0 2 -2.758239 -6.219161 -6.219161 9.680082 + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + Water TD Hartree-Fock absorption spectrum + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 13 + number of shells: 9 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Water TD Hartree-Fock absorption spectrum + + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.11 13106029 + Stack Space remaining (MW): 13.11 13107011 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -75.9840968783 -8.52D+01 5.72D-07 3.68D-11 0.1 + d= 0,ls=0.0,diis 2 -75.9840968783 -1.23D-11 2.86D-07 1.03D-11 0.1 + d= 0,ls=0.0,diis 3 -75.9840968783 -2.83D-12 1.99D-07 2.24D-12 0.1 + d= 0,ls=0.0,diis 4 -75.9840968783 -6.68D-13 4.54D-09 3.26D-15 0.1 + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.0,diis 5 -75.9840968783 1.99D-13 5.51D-10 5.79D-17 0.1 + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Resetting Diis + d= 0,ls=0.0,diis 6 -75.9840968783 -7.11D-14 9.96D-11 3.19D-18 0.1 + d= 0,ls=0.0,diis 7 -75.9840968783 -5.68D-14 3.54D-11 3.76D-19 0.1 + + + Total DFT energy = -75.984096878295 + One electron energy = -122.952112716328 + Coulomb energy = 46.741024325499 + Exchange-Corr. energy = -8.951271361389 + Nuclear repulsion energy = 9.178262873922 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-2.056045D+01 + MO Center= 3.8D-19, -1.4D-05, -3.5D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.995784 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.355119D+00 + MO Center= -6.0D-17, -7.4D-06, -5.4D-01, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.480056 1 O s 2 0.469192 1 O s + 1 -0.212519 1 O s + + Vector 3 Occ=2.000000D+00 E=-7.098991D-01 + MO Center= 1.1D-23, -6.4D-06, -5.6D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.505454 1 O py 8 0.269589 1 O py + 10 0.263055 2 H s 12 -0.263055 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.597130D-01 + MO Center= -1.4D-16, -1.8D-05, -2.5D-01, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.550915 1 O pz 9 0.403651 1 O pz + 6 0.305414 1 O s 2 0.180277 1 O s + + Vector 5 Occ=2.000000D+00 E=-5.011196D-01 + MO Center= 1.1D-16, -1.4D-05, -3.5D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.641748 1 O px 7 0.509863 1 O px + + Vector 6 Occ=0.000000D+00 E= 2.034855D-01 + MO Center= 9.8D-17, 1.3D-05, -1.1D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.179897 1 O s 11 -0.992060 2 H s + 13 -0.992060 3 H s 9 -0.474072 1 O pz + 5 -0.230528 1 O pz + + Vector 7 Occ=0.000000D+00 E= 2.994945D-01 + MO Center= -4.1D-23, 1.2D-05, -1.1D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.382377 2 H s 13 -1.382378 3 H s + 8 -0.824335 1 O py 4 -0.337752 1 O py + + Vector 8 Occ=0.000000D+00 E= 1.059009D+00 + MO Center= 5.9D-23, -5.5D-06, -5.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.976427 2 H s 12 -0.976426 3 H s + 8 -0.754487 1 O py 11 -0.486304 2 H s + 13 0.486303 3 H s + + Vector 9 Occ=0.000000D+00 E= 1.164592D+00 + MO Center= -4.5D-15, -1.4D-05, -3.5D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.037346 1 O px 3 0.961356 1 O px + + Vector 10 Occ=0.000000D+00 E= 1.184039D+00 + MO Center= 4.0D-15, 2.2D-06, -8.1D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.848552 2 H s 12 0.848552 3 H s + 5 0.663680 1 O pz 11 -0.546433 2 H s + 13 -0.546433 3 H s 2 -0.261010 1 O s + 9 -0.209880 1 O pz 6 0.167867 1 O s + + Vector 11 Occ=0.000000D+00 E= 1.214727D+00 + MO Center= 1.7D-16, -2.1D-05, -1.7D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.185167 1 O pz 5 -0.725028 1 O pz + 10 0.523972 2 H s 12 0.523972 3 H s + 2 -0.434812 1 O s + + Vector 12 Occ=0.000000D+00 E= 1.379345D+00 + MO Center= 5.3D-23, -1.3D-05, -4.0D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.542110 1 O py 4 -1.034527 1 O py + 11 -0.907157 2 H s 13 0.907157 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.694893D+00 + MO Center= -1.8D-17, -2.3D-06, -6.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.755271 1 O s 2 -1.674450 1 O s + 9 -0.857434 1 O pz 11 -0.613343 2 H s + 13 -0.613343 3 H s 10 -0.462447 2 H s + 12 -0.462447 3 H s 5 0.198566 1 O pz + + + center of mass + -------------- + x = 0.00000000 y = -0.00002266 z = -0.78172300 + + moments of inertia (a.u.) + ------------------ + 6.342577894564 0.000000000000 0.000000000000 + 0.000000000000 2.184963385719 -0.000072538621 + 0.000000000000 -0.000072538621 4.157614508845 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000038 0.000114 0.000114 -0.000191 + 1 0 0 1 -1.032719 3.878842 3.878842 -8.790402 + + 2 2 0 0 -5.360188 -2.680094 -2.680094 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -3.115636 -3.620485 -3.620485 4.125334 + 2 0 1 1 0.000040 -0.000104 -0.000104 0.000247 + 2 0 0 2 -2.758223 -6.219152 -6.219152 9.680082 + + NWChem TDDFT Module + ------------------- + + + Water TD Hartree-Fock absorption spectrum + + + General Information + ------------------- + No. of orbitals : 26 + Alpha orbitals : 13 + Beta orbitals : 13 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 13 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + + TDDFT Information + ----------------- + Calculation type : TDHF + Wavefunction type : Restricted singlets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 10 + Max subspacesize : 40 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 104857431 doubles + Available MA space size is 26213301 doubles + Length of a trial vector is 40 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 21396 doubles + Estimated peak MA usage is 71000 doubles + + 10 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 a -0.501 0.203 19.173 + 2 1 4 6 a -0.560 0.203 20.768 + 3 1 5 7 a -0.501 0.299 21.786 + 4 1 4 7 a -0.560 0.299 23.380 + 5 1 3 6 a -0.710 0.203 24.854 + 6 1 3 7 a -0.710 0.299 27.467 + 7 1 2 6 a -1.355 0.203 42.412 + 8 1 5 8 a -0.501 1.059 42.453 + 9 1 4 8 a -0.560 1.059 44.048 + 10 1 2 7 a -1.355 0.299 45.024 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 10 0 0.40E+00 0.10+100 0.1 +maxvecs: 40 ntrials: 29 nnew: 16 +maximum exceeded restarting Davidson solver + 2 20 2 0.23E+00 0.68E-01 0.2 + 3 32 7 0.24E+00 0.64E-01 0.1 + 4 38 9 0.20E-03 0.14E-01 0.1 + 5 40 10 0.62E-12 0.39E-08 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -75.984096878 a.u. + + ------------------------------------------------------------- + Root 1 singlet a 0.343663749 a.u. 9.3516 eV + ------------------------------------------------------------- + Transition Moments X -0.25074 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.31082 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.01440 + + Occ. 5 a --- Virt. 6 a -0.99240 X + Occ. 5 a --- Virt. 10 a 0.11348 X + Occ. 5 a --- Virt. 13 a 0.05491 X + ------------------------------------------------------------- + Root 2 singlet a 0.414204848 a.u. 11.2711 eV + ------------------------------------------------------------- + Transition Moments X -0.00000 Y -0.00000 Z -0.00000 + Transition Moments XX -0.00000 XY 0.24402 XZ 0.00001 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 5 a --- Virt. 7 a -0.98616 X + Occ. 5 a --- Virt. 8 a -0.09543 X + Occ. 5 a --- Virt. 12 a -0.14137 X + ------------------------------------------------------------- + Root 3 singlet a 0.431863262 a.u. 11.7516 eV + ------------------------------------------------------------- + Transition Moments X -0.00000 Y 0.00002 Z -0.62299 + Transition Moments XX 0.04757 XY -0.00000 XZ 0.00000 + Transition Moments YY 0.57559 YZ -0.00000 ZZ 1.47040 + Dipole Oscillator Strength 0.11174 + + Occ. 3 a --- Virt. 7 a 0.10190 X + Occ. 4 a --- Virt. 6 a -0.98903 X + Occ. 4 a --- Virt. 10 a 0.07877 X + Occ. 4 a --- Virt. 13 a 0.05282 X + ------------------------------------------------------------- + Root 4 singlet a 0.508056111 a.u. 13.8249 eV + ------------------------------------------------------------- + Transition Moments X -0.00000 Y -0.53775 Z -0.00002 + Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 + Transition Moments YY -0.00002 YZ 0.99938 ZZ 0.00007 + Dipole Oscillator Strength 0.09795 + + Occ. 3 a --- Virt. 6 a 0.15313 X + Occ. 4 a --- Virt. 7 a -0.97879 X + Occ. 4 a --- Virt. 8 a -0.05278 X + Occ. 4 a --- Virt. 12 a -0.12407 X + ------------------------------------------------------------- + Root 5 singlet a 0.569053478 a.u. 15.4847 eV + ------------------------------------------------------------- + Transition Moments X 0.00000 Y 1.08150 Z 0.00004 + Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 + Transition Moments YY 0.00003 YZ -1.88439 ZZ -0.00014 + Dipole Oscillator Strength 0.44373 + + Occ. 3 a --- Virt. 6 a 0.98292 X + Occ. 3 a --- Virt. 10 a -0.06879 X + Occ. 4 a --- Virt. 7 a 0.15519 X + ------------------------------------------------------------- + Root 6 singlet a 0.702016287 a.u. 19.1028 eV + ------------------------------------------------------------- + Transition Moments X -0.00000 Y -0.00003 Z 0.75449 + Transition Moments XX -0.03006 XY -0.00000 XZ -0.00000 + Transition Moments YY -1.93157 YZ -0.00004 ZZ -1.86592 + Dipole Oscillator Strength 0.26642 + + Occ. 3 a --- Virt. 7 a 0.97760 X + Occ. 3 a --- Virt. 12 a 0.05272 X + Occ. 4 a --- Virt. 6 a 0.10142 X + Occ. 4 a --- Virt. 10 a 0.06764 X + Occ. 4 a --- Virt. 11 a -0.08289 X + Occ. 5 a --- Virt. 9 a 0.14990 X + ------------------------------------------------------------- + Root 7 singlet a 1.128274968 a.u. 30.7019 eV + ------------------------------------------------------------- + Transition Moments X -0.29330 Y -0.00000 Z -0.00000 + Transition Moments XX 0.00000 XY 0.00002 XZ -0.16492 + Transition Moments YY 0.00000 YZ 0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.06471 + + Occ. 4 a --- Virt. 9 a 0.08118 X + Occ. 5 a --- Virt. 6 a -0.10270 X + Occ. 5 a --- Virt. 10 a -0.73208 X + Occ. 5 a --- Virt. 11 a 0.66937 X + ------------------------------------------------------------- + Root 8 singlet a 1.133995107 a.u. 30.8576 eV + ------------------------------------------------------------- + Transition Moments X -0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.57782 XZ 0.00002 + Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 5 a --- Virt. 7 a -0.10547 X + Occ. 5 a --- Virt. 8 a 0.99208 X + Occ. 5 a --- Virt. 12 a 0.06727 X + ------------------------------------------------------------- + Root 9 singlet a 1.154090824 a.u. 31.4044 eV + ------------------------------------------------------------- + Transition Moments X -0.00000 Y -0.00000 Z 0.11690 + Transition Moments XX -1.10034 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00429 YZ -0.00002 ZZ 0.28684 + Dipole Oscillator Strength 0.01051 + + Occ. 2 a --- Virt. 6 a 0.23918 X + Occ. 3 a --- Virt. 7 a 0.06347 X + Occ. 3 a --- Virt. 12 a -0.05780 X + Occ. 4 a --- Virt. 6 a 0.06391 X + Occ. 4 a --- Virt. 10 a 0.35006 X + Occ. 4 a --- Virt. 11 a -0.40713 X + Occ. 5 a --- Virt. 9 a -0.80144 X + ------------------------------------------------------------- + Root 10 singlet a 1.177972111 a.u. 32.0543 eV + ------------------------------------------------------------- + Transition Moments X 0.07587 Y 0.00000 Z -0.00000 + Transition Moments XX 0.00000 XY -0.00002 XZ 0.55679 + Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00452 + + Occ. 4 a --- Virt. 9 a 0.99583 X + Occ. 5 a --- Virt. 10 a 0.09672 X + + Target root = 1 + Target symmetry = none + Ground state energy = -75.984096878295 + Excitation energy = 0.343663749253 + Excited state energy = -75.640433129042 + + + Task times cpu: 0.5s wall: 0.6s + + + NWChem Input Module + ------------------- + + + + NWChem Real-Time TDDFT Module + ----------------------------- + + + Water TD Hartree-Fock absorption spectrum + + + + The DFT is already converged + + Total DFT energy = -75.984096878295 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 13 + number of shells: 9 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + ************************* + * Closed-shell RT-TDDFT * + ************************* + + +****************************** WARNING ****************************** + Schwartz screening tolerance is similar to the Magnus interpolation + tolerance--this may cause problems with convergence. If + so, try loosening tol_interpol. +********************************************************************* + + + + Geometry Atoms Basis func. Nuc. charge Nuc. dip. mom. + ----------------------------------------------------------------------------------------- + *system 3 (100% ) 13 (100% ) 10.00 0.00 -0.00 -8.79 + +=============== Geometry Initialization =============== + Active geometry: "system" + No linear dependencies + Number of atomic orbitals = 13 + Number of molecular orbitals = 13 +======================================================= + + + + System parameters + ----------------- + No. atoms : 3 + Wavefunction type : restricted + No. alpha electrons : 5 + No. beta electrons : 5 + Total no. electrons : 10 + System charge : 0 + + + 2e integrals + ------------ + tol2e for real part of Fock matrix: 1.0000E-08 + tol2e for imag part of Fock matrix: 1.0000E-10 + + + Propagation parameters + ---------------------- + End time (tmax) : 2.0000E+02 au = 4.8378E+00 fs + Time step (dt) : 2.0000E-01 au = 4.8378E-03 fs + No. time steps (nt) : 1000 + Progagation method : 2nd order Magnus w/ self-consistent interpolation + Exponentiation method : Adaptive contractive power series + + + Tolerances + ---------- + Zero / comparison / check tolerance : 1.0000E-08 + Series convergence tolerance : 1.0000E-10 + Interpolation convergence tolerance : 1.0000E-07 + Reqd no. zero terms in series : 3 + Reqd no. zero terms in interpolation : 1 + + + Output and checking parameters + ------------------------------ + Quantites to print : messages, dipole + No. print points : 1000 (once every 1 time steps) + No. checks : 10 (once every 100 time steps) + No. restart points : None + Checking level : 1 (checkpoints only) + Profiling : No + + + Dipole and quadrupole matrices + ------------------------------ + Center of mass = ( 0.0000E+00, -2.2659E-05, -7.8172E-01) + norm[D_x] = 3.3979E+00 + norm[D_y] = 4.7804E+00 + norm[D_z] = 7.2768E+00 + norm[Q_xx] = 4.4397E+00 + norm[Q_xy] = 2.3902E+00 + norm[Q_xz] = 2.9238E+00 + norm[Q_yy] = 9.1337E+00 + norm[Q_yz] = 7.2364E+00 + norm[Q_zz] = 1.6503E+01 + + + Applied fields + -------------- + + "kick" + Type : delta + Polarization : x + Field maximum : 1.0000E-03 au = 5.1421E-01 V/nm + + + Excitation rules + ---------------- + Excite geometry "system" with "kick" + + + Closed shell propagation + ------------------------ + +****************************** WARNING ****************************** + Starting movecs not specified--trying SCF output: + ./perm/water.movecs +********************************************************************* + + File name : ./perm/water.movecs + Job title : Water TD Hartree-Fock absorption spectrum + Basis set name : ao basis + SCF type : dft + Atomic orbitals : 13 + Molecular orbitals : 13 + + Vector Occupation Eigenvalue [au] + -------------------------------------------- + 1 2.00 -2.05604526E+01 + 2 2.00 -1.35511912E+00 + 3 2.00 -7.09899103E-01 + 4 2.00 -5.59712968E-01 + 5 2.00 -5.01119608E-01 + 6 0.00 2.03485479E-01 + 7 0.00 2.99494539E-01 + 8 0.00 1.05900936E+00 + 9 0.00 1.16459188E+00 + 10 0.00 1.18403852E+00 + 11 0.00 1.21472713E+00 + 12 0.00 1.37934470E+00 + 13 0.00 1.69489309E+00 + +kickx 0.00000 ### Propagation started ### +kickx 0.00000 ### Checks passed ### +kickx 0.00000 3.147752769549E-016 3.814240620666E-005 -1.032719133835E+000 # Dipole moment [system] +kickx 0.20000 2.716918221378E-005 3.814240606518E-005 -1.032719129996E+000 # Dipole moment [system] +kickx 0.40000 7.752070488238E-005 3.814240606355E-005 -1.032719129949E+000 # Dipole moment [system] +kickx 0.60000 1.190554726994E-004 3.814240606047E-005 -1.032719129856E+000 # Dipole moment [system] +kickx 0.80000 1.490780378351E-004 3.814240605433E-005 -1.032719129700E+000 # Dipole moment [system] +kickx 1.00000 1.625063922867E-004 3.814240604484E-005 -1.032719129442E+000 # Dipole moment [system] +kickx 1.20000 1.574950794468E-004 3.814240603199E-005 -1.032719129092E+000 # Dipole moment [system] +kickx 1.40000 1.375457191689E-004 3.814240601743E-005 -1.032719128697E+000 # Dipole moment [system] +kickx 1.60000 1.043073739999E-004 3.814240600397E-005 -1.032719128329E+000 # Dipole moment [system] +kickx 1.80000 5.997317346603E-005 3.814240599246E-005 -1.032719128030E+000 # Dipole moment [system] +kickx 2.00000 1.207023790002E-005 3.814240598724E-005 -1.032719127896E+000 # Dipole moment [system] +kickx 2.20000 -3.333182810095E-005 3.814240598533E-005 -1.032719127858E+000 # Dipole moment [system] +kickx 2.40000 -7.361932917391E-005 3.814240598449E-005 -1.032719127850E+000 # Dipole moment [system] +kickx 2.60000 -1.032287200456E-004 3.814240598587E-005 -1.032719127902E+000 # Dipole moment [system] +kickx 2.80000 -1.173355018156E-004 3.814240598429E-005 -1.032719127892E+000 # Dipole moment [system] +kickx 3.00000 -1.171301964746E-004 3.814240597960E-005 -1.032719127798E+000 # Dipole moment [system] +kickx 3.20000 -1.035239434219E-004 3.814240597671E-005 -1.032719127707E+000 # Dipole moment [system] +kickx 3.40000 -7.618975956821E-005 3.814240597517E-005 -1.032719127646E+000 # Dipole moment [system] +kickx 3.60000 -4.017261399906E-005 3.814240597467E-005 -1.032719127631E+000 # Dipole moment [system] +kickx 3.80000 -1.771391859702E-006 3.814240598175E-005 -1.032719127821E+000 # Dipole moment [system] +kickx 4.00000 3.662794527195E-005 3.814240599632E-005 -1.032719128206E+000 # Dipole moment [system] +kickx 4.20000 7.055675629569E-005 3.814240601535E-005 -1.032719128737E+000 # Dipole moment [system] +kickx 4.40000 9.367760625660E-005 3.814240604343E-005 -1.032719129498E+000 # Dipole moment [system] +kickx 4.60000 1.050278713164E-004 3.814240607400E-005 -1.032719130347E+000 # Dipole moment [system] +kickx 4.80000 1.052265800864E-004 3.814240609933E-005 -1.032719131047E+000 # Dipole moment [system] +kickx 5.00000 9.235168157809E-005 3.814240611796E-005 -1.032719131537E+000 # Dipole moment [system] +kickx 5.20000 6.857729441397E-005 3.814240612924E-005 -1.032719131775E+000 # Dipole moment [system] +kickx 5.40000 3.970225012009E-005 3.814240612567E-005 -1.032719131602E+000 # Dipole moment [system] +kickx 5.60000 8.057803577059E-006 3.814240610781E-005 -1.032719131034E+000 # Dipole moment [system] +kickx 5.80000 -2.354668720546E-005 3.814240608406E-005 -1.032719130312E+000 # Dipole moment [system] +kickx 6.00000 -4.857446828146E-005 3.814240605784E-005 -1.032719129524E+000 # Dipole moment [system] +kickx 6.20000 -6.413553076521E-005 3.814240602898E-005 -1.032719128697E+000 # Dipole moment [system] +kickx 6.40000 -7.068478692164E-005 3.814240600516E-005 -1.032719128051E+000 # Dipole moment [system] +kickx 6.60000 -6.577836134314E-005 3.814240598995E-005 -1.032719127657E+000 # Dipole moment [system] +kickx 6.80000 -4.896352178264E-005 3.814240597810E-005 -1.032719127338E+000 # Dipole moment [system] +kickx 7.00000 -2.499742623629E-005 3.814240596704E-005 -1.032719127058E+000 # Dipole moment [system] +kickx 7.20000 3.425619483953E-006 3.814240596357E-005 -1.032719126962E+000 # Dipole moment [system] +kickx 7.40000 3.489684928934E-005 3.814240596573E-005 -1.032719127020E+000 # Dipole moment [system] +kickx 7.60000 6.351254703990E-005 3.814240597009E-005 -1.032719127151E+000 # Dipole moment [system] +kickx 7.80000 8.454260507063E-005 3.814240598334E-005 -1.032719127527E+000 # Dipole moment [system] +kickx 8.00000 9.774953035228E-005 3.814240600803E-005 -1.032719128211E+000 # Dipole moment [system] +kickx 8.20000 1.006662100500E-004 3.814240603710E-005 -1.032719129010E+000 # Dipole moment [system] +kickx 8.40000 9.046892909462E-005 3.814240607333E-005 -1.032719130001E+000 # Dipole moment [system] +kickx 8.60000 7.002373265200E-005 3.814240612215E-005 -1.032719131306E+000 # Dipole moment [system] +kickx 8.80000 4.226815425597E-005 3.814240617309E-005 -1.032719132679E+000 # Dipole moment [system] +kickx 9.00000 7.555712822876E-006 3.814240622067E-005 -1.032719133979E+000 # Dipole moment [system] +kickx 9.20000 -2.960001198318E-005 3.814240627010E-005 -1.032719135298E+000 # Dipole moment [system] +kickx 9.40000 -6.308896359955E-005 3.814240631101E-005 -1.032719136379E+000 # Dipole moment [system] +kickx 9.60000 -9.134579320528E-005 3.814240633323E-005 -1.032719136963E+000 # Dipole moment [system] +kickx 9.80000 -1.119394462782E-004 3.814240634927E-005 -1.032719137347E+000 # Dipole moment [system] +kickx 10.00000 -1.199772694726E-004 3.814240636167E-005 -1.032719137608E+000 # Dipole moment [system] +kickx 10.20000 -1.154285319196E-004 3.814240636058E-005 -1.032719137533E+000 # Dipole moment [system] +kickx 10.40000 -1.006159013738E-004 3.814240635323E-005 -1.032719137327E+000 # Dipole moment [system] +kickx 10.60000 -7.480117557301E-005 3.814240635055E-005 -1.032719137287E+000 # Dipole moment [system] +kickx 10.80000 -4.012106517048E-005 3.814240634918E-005 -1.032719137305E+000 # Dipole moment [system] +kickx 11.00000 -2.761115787113E-006 3.814240634668E-005 -1.032719137323E+000 # Dipole moment [system] +kickx 11.20000 3.445109958420E-005 3.814240634654E-005 -1.032719137397E+000 # Dipole moment [system] +kickx 11.40000 6.938325942093E-005 3.814240634065E-005 -1.032719137320E+000 # Dipole moment [system] +kickx 11.60000 9.597819464582E-005 3.814240632464E-005 -1.032719136957E+000 # Dipole moment [system] +kickx 11.80000 1.109831487548E-004 3.814240630239E-005 -1.032719136432E+000 # Dipole moment [system] +kickx 12.00000 1.152206375553E-004 3.814240627907E-005 -1.032719135825E+000 # Dipole moment [system] +kickx 12.20000 1.068315779430E-004 3.814240624858E-005 -1.032719135029E+000 # Dipole moment [system] +kickx 12.40000 8.487150254445E-005 3.814240621304E-005 -1.032719134095E+000 # Dipole moment [system] +kickx 12.60000 5.391782852314E-005 3.814240618322E-005 -1.032719133334E+000 # Dipole moment [system] +kickx 12.80000 1.731134065309E-005 3.814240615815E-005 -1.032719132692E+000 # Dipole moment [system] +kickx 13.00000 -2.362807276332E-005 3.814240612625E-005 -1.032719131885E+000 # Dipole moment [system] +kickx 13.20000 -6.316769268063E-005 3.814240609509E-005 -1.032719131072E+000 # Dipole moment [system] +kickx 13.40000 -9.556935152211E-005 3.814240606756E-005 -1.032719130329E+000 # Dipole moment [system] +kickx 13.60000 -1.198266003567E-004 3.814240603321E-005 -1.032719129375E+000 # Dipole moment [system] +kickx 13.80000 -1.333317758080E-004 3.814240599708E-005 -1.032719128369E+000 # Dipole moment [system] +kickx 14.00000 -1.322149185799E-004 3.814240597005E-005 -1.032719127580E+000 # Dipole moment [system] +kickx 14.20000 -1.182003029211E-004 3.814240594749E-005 -1.032719126914E+000 # Dipole moment [system] +kickx 14.40000 -9.425157852451E-005 3.814240593266E-005 -1.032719126488E+000 # Dipole moment [system] +kickx 14.60000 -6.054232387930E-005 3.814240593614E-005 -1.032719126559E+000 # Dipole moment [system] +kickx 14.80000 -2.102839960180E-005 3.814240595129E-005 -1.032719126947E+000 # Dipole moment [system] +kickx 15.00000 1.750992854230E-005 3.814240596864E-005 -1.032719127427E+000 # Dipole moment [system] +kickx 15.20000 5.246224677041E-005 3.814240598697E-005 -1.032719127991E+000 # Dipole moment [system] +kickx 15.40000 8.113981562642E-005 3.814240600035E-005 -1.032719128413E+000 # Dipole moment [system] +kickx 15.60000 9.778883990860E-005 3.814240599752E-005 -1.032719128402E+000 # Dipole moment [system] +kickx 15.80000 1.009346259961E-004 3.814240597680E-005 -1.032719127921E+000 # Dipole moment [system] +kickx 16.00000 9.256561410298E-005 3.814240594414E-005 -1.032719127100E+000 # Dipole moment [system] +kickx 16.20000 7.190012517093E-005 3.814240590446E-005 -1.032719126069E+000 # Dipole moment [system] +kickx 16.40000 4.038067948011E-005 3.814240586247E-005 -1.032719124964E+000 # Dipole moment [system] +kickx 16.60000 4.388436236354E-006 3.814240582649E-005 -1.032719124016E+000 # Dipole moment [system] +kickx 16.80000 -3.223030291516E-005 3.814240580007E-005 -1.032719123276E+000 # Dipole moment [system] +kickx 17.00000 -6.714092721930E-005 3.814240577777E-005 -1.032719122640E+000 # Dipole moment [system] +kickx 17.20000 -9.402276371526E-005 3.814240576571E-005 -1.032719122279E+000 # Dipole moment [system] +kickx 17.40000 -1.085340718625E-004 3.814240576794E-005 -1.032719122289E+000 # Dipole moment [system] +kickx 17.60000 -1.112715501941E-004 3.814240577082E-005 -1.032719122306E+000 # Dipole moment [system] +kickx 17.80000 -1.009585295170E-004 3.814240577294E-005 -1.032719122295E+000 # Dipole moment [system] +kickx 18.00000 -7.655943566292E-005 3.814240578822E-005 -1.032719122602E+000 # Dipole moment [system] +kickx 18.20000 -4.293557567390E-005 3.814240580947E-005 -1.032719123058E+000 # Dipole moment [system] +kickx 18.40000 -4.783233755190E-006 3.814240583017E-005 -1.032719123522E+000 # Dipole moment [system] +kickx 18.60000 3.589204733037E-005 3.814240586605E-005 -1.032719124399E+000 # Dipole moment [system] +kickx 18.80000 7.325762946874E-005 3.814240591751E-005 -1.032719125681E+000 # Dipole moment [system] +kickx 19.00000 1.007604676633E-004 3.814240596723E-005 -1.032719126941E+000 # Dipole moment [system] +kickx 19.20000 1.171523763348E-004 3.814240601707E-005 -1.032719128220E+000 # Dipole moment [system] +kickx 19.40000 1.209050804842E-004 3.814240606939E-005 -1.032719129554E+000 # Dipole moment [system] +kickx 19.60000 1.089151607593E-004 3.814240611049E-005 -1.032719130599E+000 # Dipole moment [system] +kickx 19.80000 8.362739338135E-005 3.814240613911E-005 -1.032719131328E+000 # Dipole moment [system] +kickx 20.00000 4.991972124456E-005 3.814240616406E-005 -1.032719131982E+000 # Dipole moment [system] +kickx 20.20000 9.624617863950E-006 3.814240618620E-005 -1.032719132553E+000 # Dipole moment [system] +kickx 20.40000 -3.269727709614E-005 3.814240620399E-005 -1.032719133040E+000 # Dipole moment [system] +kickx 20.60000 -6.928481027618E-005 3.814240622545E-005 -1.032719133670E+000 # Dipole moment [system] +kickx 20.80000 -9.678826060371E-005 3.814240625574E-005 -1.032719134548E+000 # Dipole moment [system] +kickx 21.00000 -1.134277776791E-004 3.814240628130E-005 -1.032719135347E+000 # Dipole moment [system] +kickx 21.20000 -1.146726632965E-004 3.814240630136E-005 -1.032719136048E+000 # Dipole moment [system] +kickx 21.40000 -1.000068227907E-004 3.814240632918E-005 -1.032719136940E+000 # Dipole moment [system] +kickx 21.60000 -7.355638047347E-005 3.814240635281E-005 -1.032719137664E+000 # Dipole moment [system] +kickx 21.80000 -3.703636241767E-005 3.814240635889E-005 -1.032719137894E+000 # Dipole moment [system] +kickx 22.00000 ### Checks passed ### +kickx 22.00000 ### Estimated time remaining: 18 second(s) ### +kickx 22.00000 6.782288300655E-006 3.814240635775E-005 -1.032719137893E+000 # Dipole moment [system] +kickx 22.20000 5.022522998419E-005 3.814240635327E-005 -1.032719137752E+000 # Dipole moment [system] +kickx 22.40000 8.804280410670E-005 3.814240633572E-005 -1.032719137301E+000 # Dipole moment [system] +kickx 22.60000 1.181157149468E-004 3.814240631617E-005 -1.032719136808E+000 # Dipole moment [system] +kickx 22.80000 1.353090515025E-004 3.814240630744E-005 -1.032719136600E+000 # Dipole moment [system] +kickx 23.00000 1.361670746849E-004 3.814240630052E-005 -1.032719136465E+000 # Dipole moment [system] +kickx 23.20000 1.231330091087E-004 3.814240629601E-005 -1.032719136391E+000 # Dipole moment [system] +kickx 23.40000 9.772829552523E-005 3.814240630337E-005 -1.032719136624E+000 # Dipole moment [system] +kickx 23.60000 6.076314128822E-005 3.814240631296E-005 -1.032719136899E+000 # Dipole moment [system] +kickx 23.80000 1.848226675035E-005 3.814240631558E-005 -1.032719136987E+000 # Dipole moment [system] +kickx 24.00000 -2.264946347703E-005 3.814240632066E-005 -1.032719137120E+000 # Dipole moment [system] +kickx 24.20000 -6.013812652526E-005 3.814240632446E-005 -1.032719137196E+000 # Dipole moment [system] +kickx 24.40000 -8.914301387329E-005 3.814240631775E-005 -1.032719136955E+000 # Dipole moment [system] +kickx 24.60000 -1.039511443922E-004 3.814240630994E-005 -1.032719136669E+000 # Dipole moment [system] +kickx 24.80000 -1.047274911268E-004 3.814240630889E-005 -1.032719136556E+000 # Dipole moment [system] +kickx 25.00000 -9.269280158304E-005 3.814240630667E-005 -1.032719136454E+000 # Dipole moment [system] +kickx 25.20000 -6.699092579248E-005 3.814240630181E-005 -1.032719136332E+000 # Dipole moment [system] +kickx 25.40000 -3.148171646312E-005 3.814240629921E-005 -1.032719136309E+000 # Dipole moment [system] +kickx 25.60000 7.102725036224E-006 3.814240629623E-005 -1.032719136274E+000 # Dipole moment [system] +kickx 25.80000 4.582256328140E-005 3.814240628276E-005 -1.032719135980E+000 # Dipole moment [system] +kickx 26.00000 8.077838876886E-005 3.814240625958E-005 -1.032719135444E+000 # Dipole moment [system] +kickx 26.20000 1.050566664695E-004 3.814240623291E-005 -1.032719134795E+000 # Dipole moment [system] +kickx 26.40000 1.163146814414E-004 3.814240619927E-005 -1.032719133950E+000 # Dipole moment [system] +kickx 26.60000 1.152298229442E-004 3.814240615915E-005 -1.032719132931E+000 # Dipole moment [system] +kickx 26.80000 9.982713950970E-005 3.814240612397E-005 -1.032719132014E+000 # Dipole moment [system] +kickx 27.00000 7.112099534660E-005 3.814240609426E-005 -1.032719131216E+000 # Dipole moment [system] +kickx 27.20000 3.505624576742E-005 3.814240606557E-005 -1.032719130460E+000 # Dipole moment [system] +kickx 27.40000 -4.982486319485E-006 3.814240604588E-005 -1.032719129950E+000 # Dipole moment [system] +kickx 27.60000 -4.630157926739E-005 3.814240603479E-005 -1.032719129633E+000 # Dipole moment [system] +kickx 27.80000 -8.192835773273E-005 3.814240602292E-005 -1.032719129268E+000 # Dipole moment [system] +kickx 28.00000 -1.071322615137E-004 3.814240601498E-005 -1.032719128980E+000 # Dipole moment [system] +kickx 28.20000 -1.215919343545E-004 3.814240601578E-005 -1.032719128856E+000 # Dipole moment [system] +kickx 28.40000 -1.226713356401E-004 3.814240601871E-005 -1.032719128758E+000 # Dipole moment [system] +kickx 28.60000 -1.084400312071E-004 3.814240602528E-005 -1.032719128778E+000 # Dipole moment [system] +kickx 28.80000 -8.286287210768E-005 3.814240604104E-005 -1.032719129068E+000 # Dipole moment [system] +kickx 29.00000 -4.937139234094E-005 3.814240606145E-005 -1.032719129536E+000 # Dipole moment [system] +kickx 29.20000 -9.302699788077E-006 3.814240608557E-005 -1.032719130138E+000 # Dipole moment [system] +kickx 29.40000 3.156925181345E-005 3.814240611788E-005 -1.032719130962E+000 # Dipole moment [system] +kickx 29.60000 6.686264048188E-005 3.814240615230E-005 -1.032719131856E+000 # Dipole moment [system] +kickx 29.80000 9.495911723340E-005 3.814240618257E-005 -1.032719132625E+000 # Dipole moment [system] +kickx 30.00000 1.130009115550E-004 3.814240620542E-005 -1.032719133210E+000 # 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Dipole moment [system] +kickx 44.20000 ### Checks passed ### +kickx 44.20000 ### Estimated time remaining: 16 second(s) ### +kickx 44.20000 5.622575987450E-005 3.814240612442E-005 -1.032719131409E+000 # Dipole moment [system] +kickx 44.40000 9.989419678637E-005 3.814240606722E-005 -1.032719129853E+000 # Dipole moment [system] +kickx 44.60000 1.328626171357E-004 3.814240600848E-005 -1.032719128252E+000 # Dipole moment [system] +kickx 44.80000 1.494746537116E-004 3.814240595010E-005 -1.032719126692E+000 # Dipole moment [system] +kickx 45.00000 1.501820011337E-004 3.814240589631E-005 -1.032719125299E+000 # Dipole moment [system] +kickx 45.20000 1.359032669732E-004 3.814240585331E-005 -1.032719124209E+000 # Dipole moment [system] +kickx 45.40000 1.060434971367E-004 3.814240581622E-005 -1.032719123325E+000 # Dipole moment [system] +kickx 45.60000 6.529083217506E-005 3.814240577836E-005 -1.032719122443E+000 # Dipole moment [system] +kickx 45.80000 2.051859736399E-005 3.814240574657E-005 -1.032719121694E+000 # 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Dipole moment [system] +kickx 101.60000 -1.069255444518E-004 3.814240624362E-005 -1.032719135919E+000 # Dipole moment [system] +kickx 101.80000 -1.006345205570E-004 3.814240617026E-005 -1.032719133791E+000 # Dipole moment [system] +kickx 102.00000 -8.187367448257E-005 3.814240609394E-005 -1.032719131531E+000 # Dipole moment [system] +kickx 102.20000 -5.441265847372E-005 3.814240602822E-005 -1.032719129540E+000 # Dipole moment [system] +kickx 102.40000 -2.296901230128E-005 3.814240598529E-005 -1.032719128182E+000 # Dipole moment [system] +kickx 102.60000 1.119792688000E-005 3.814240595223E-005 -1.032719127059E+000 # Dipole moment [system] +kickx 102.80000 4.392240025705E-005 3.814240591718E-005 -1.032719125921E+000 # Dipole moment [system] +kickx 103.00000 6.891192880723E-005 3.814240588831E-005 -1.032719125052E+000 # Dipole moment [system] +kickx 103.20000 8.476790606938E-005 3.814240585755E-005 -1.032719124213E+000 # Dipole moment [system] +kickx 103.40000 9.078678302374E-005 3.814240580683E-005 -1.032719122871E+000 # 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Dipole moment [system] +kickx 175.00000 -1.215083207559E-004 3.814240660449E-005 -1.032719145890E+000 # Dipole moment [system] +kickx 175.20000 -9.473375380865E-005 3.814240652733E-005 -1.032719144049E+000 # Dipole moment [system] +kickx 175.40000 -5.766071065083E-005 3.814240641779E-005 -1.032719141410E+000 # Dipole moment [system] +kickx 175.60000 -1.550716954568E-005 3.814240628730E-005 -1.032719138137E+000 # Dipole moment [system] +kickx 175.80000 2.424009001952E-005 3.814240616499E-005 -1.032719135094E+000 # Dipole moment [system] +kickx 176.00000 5.859035793170E-005 3.814240605040E-005 -1.032719132231E+000 # Dipole moment [system] +kickx 176.20000 8.437400972262E-005 3.814240594240E-005 -1.032719129321E+000 # Dipole moment [system] +kickx 176.40000 9.603944023894E-005 3.814240586757E-005 -1.032719127132E+000 # Dipole moment [system] +kickx 176.60000 9.304258009947E-005 3.814240582449E-005 -1.032719125756E+000 # Dipole moment [system] +kickx 176.80000 7.816258730389E-005 3.814240579481E-005 -1.032719124595E+000 # Dipole moment [system] +kickx 177.00000 5.155256654986E-005 3.814240578410E-005 -1.032719123912E+000 # Dipole moment [system] +kickx 177.20000 1.604575781918E-005 3.814240579458E-005 -1.032719123941E+000 # Dipole moment [system] +kickx 177.40000 ### Checks passed ### +kickx 177.40000 ### Estimated time remaining: 2 second(s) ### +kickx 177.40000 -2.107439933852E-005 3.814240580260E-005 -1.032719123984E+000 # Dipole moment [system] +kickx 177.60000 -5.572227918948E-005 3.814240579084E-005 -1.032719123579E+000 # Dipole moment [system] +kickx 177.80000 -8.534721599498E-005 3.814240576792E-005 -1.032719123021E+000 # Dipole moment [system] +kickx 178.00000 -1.039468250139E-004 3.814240573456E-005 -1.032719122266E+000 # Dipole moment [system] +kickx 178.20000 -1.084497146593E-004 3.814240567465E-005 -1.032719120758E+000 # Dipole moment [system] +kickx 178.40000 -1.007837350077E-004 3.814240559342E-005 -1.032719118649E+000 # Dipole moment [system] +kickx 178.60000 -8.093017445697E-005 3.814240551555E-005 -1.032719116578E+000 # Dipole moment [system] +kickx 178.80000 -4.955973765615E-005 3.814240543417E-005 -1.032719114281E+000 # Dipole moment [system] +kickx 179.00000 -1.293935492014E-005 3.814240534958E-005 -1.032719111668E+000 # Dipole moment [system] +kickx 179.20000 2.372747641856E-005 3.814240529173E-005 -1.032719109588E+000 # Dipole moment [system] +kickx 179.40000 5.818013811725E-005 3.814240525968E-005 -1.032719108097E+000 # Dipole moment [system] +kickx 179.60000 8.474421646614E-005 3.814240523356E-005 -1.032719106644E+000 # Dipole moment [system] +kickx 179.80000 9.812156260196E-005 3.814240522599E-005 -1.032719105692E+000 # Dipole moment [system] +kickx 180.00000 9.872768770180E-005 3.814240524658E-005 -1.032719105622E+000 # Dipole moment [system] +kickx 180.20000 8.656139848025E-005 3.814240527047E-005 -1.032719105748E+000 # Dipole moment [system] +kickx 180.40000 6.046370423391E-005 3.814240529592E-005 -1.032719106117E+000 # Dipole moment [system] +kickx 180.60000 2.483023754834E-005 3.814240534251E-005 -1.032719107372E+000 # Dipole moment [system] +kickx 180.80000 -1.442084163935E-005 3.814240539933E-005 -1.032719109111E+000 # Dipole moment [system] +kickx 181.00000 -5.489313730426E-005 3.814240545228E-005 -1.032719110828E+000 # Dipole moment [system] +kickx 181.20000 -9.172865095428E-005 3.814240551408E-005 -1.032719112911E+000 # Dipole moment [system] +kickx 181.40000 -1.179306368784E-004 3.814240558760E-005 -1.032719115300E+000 # Dipole moment [system] +kickx 181.60000 -1.316645313867E-004 3.814240565740E-005 -1.032719117374E+000 # Dipole moment [system] +kickx 181.80000 -1.325824123427E-004 3.814240572188E-005 -1.032719119162E+000 # Dipole moment [system] +kickx 182.00000 -1.179157975653E-004 3.814240578867E-005 -1.032719120940E+000 # Dipole moment [system] +kickx 182.20000 -8.924005400361E-005 3.814240585212E-005 -1.032719122430E+000 # Dipole moment [system] +kickx 182.40000 -5.206998914551E-005 3.814240589860E-005 -1.032719123311E+000 # Dipole moment [system] +kickx 182.60000 -8.891256504042E-006 3.814240593663E-005 -1.032719124002E+000 # Dipole moment [system] +kickx 182.80000 3.685886668936E-005 3.814240598381E-005 -1.032719125000E+000 # Dipole moment [system] +kickx 183.00000 7.764533199304E-005 3.814240602857E-005 -1.032719126060E+000 # Dipole moment [system] +kickx 183.20000 1.092816597596E-004 3.814240606824E-005 -1.032719127228E+000 # Dipole moment [system] +kickx 183.40000 1.307178374877E-004 3.814240612172E-005 -1.032719129039E+000 # Dipole moment [system] +kickx 183.60000 1.380135499887E-004 3.814240617815E-005 -1.032719131117E+000 # Dipole moment [system] +kickx 183.80000 1.294112264221E-004 3.814240622465E-005 -1.032719133022E+000 # Dipole moment [system] +kickx 184.00000 1.086485119396E-004 3.814240627978E-005 -1.032719135148E+000 # Dipole moment [system] +kickx 184.20000 7.783535450058E-005 3.814240634146E-005 -1.032719137389E+000 # Dipole moment [system] +kickx 184.40000 3.835226555226E-005 3.814240639085E-005 -1.032719139162E+000 # Dipole moment [system] +kickx 184.60000 -3.404280392151E-006 3.814240643161E-005 -1.032719140582E+000 # Dipole moment [system] +kickx 184.80000 -4.173667510458E-005 3.814240647381E-005 -1.032719141927E+000 # Dipole moment [system] +kickx 185.00000 -7.499454564699E-005 3.814240650945E-005 -1.032719142952E+000 # Dipole moment [system] +kickx 185.20000 -9.901691374197E-005 3.814240653257E-005 -1.032719143567E+000 # Dipole moment [system] +kickx 185.40000 -1.092088451946E-004 3.814240655038E-005 -1.032719144123E+000 # Dipole moment [system] +kickx 185.60000 -1.067032537650E-004 3.814240657103E-005 -1.032719144802E+000 # Dipole moment [system] +kickx 185.80000 -9.290377194985E-005 3.814240658422E-005 -1.032719145382E+000 # Dipole moment [system] +kickx 186.00000 -6.703135622693E-005 3.814240658213E-005 -1.032719145739E+000 # Dipole moment [system] +kickx 186.20000 -3.293808504622E-005 3.814240658525E-005 -1.032719146265E+000 # Dipole moment [system] +kickx 186.40000 3.437427224399E-006 3.814240659751E-005 -1.032719146927E+000 # Dipole moment [system] +kickx 186.60000 4.014626489469E-005 3.814240659250E-005 -1.032719147172E+000 # Dipole moment [system] +kickx 186.80000 7.386313406521E-005 3.814240657979E-005 -1.032719147204E+000 # Dipole moment [system] +kickx 187.00000 9.843865588732E-005 3.814240658048E-005 -1.032719147330E+000 # Dipole moment [system] +kickx 187.20000 1.123087674154E-004 3.814240657115E-005 -1.032719146988E+000 # Dipole moment [system] +kickx 187.40000 1.160978393379E-004 3.814240654830E-005 -1.032719146143E+000 # Dipole moment [system] +kickx 187.60000 1.074192167958E-004 3.814240654463E-005 -1.032719145604E+000 # Dipole moment [system] +kickx 187.80000 8.695482863536E-005 3.814240654851E-005 -1.032719145221E+000 # Dipole moment [system] +kickx 188.00000 5.970012317518E-005 3.814240653897E-005 -1.032719144546E+000 # Dipole moment [system] +kickx 188.20000 2.769687368199E-005 3.814240654061E-005 -1.032719144205E+000 # Dipole moment [system] +kickx 188.40000 -7.213684418383E-006 3.814240655819E-005 -1.032719144387E+000 # Dipole moment [system] +kickx 188.60000 -3.881585397743E-005 3.814240656212E-005 -1.032719144347E+000 # Dipole moment [system] +kickx 188.80000 -6.326747665217E-005 3.814240654734E-005 -1.032719143950E+000 # Dipole moment [system] +kickx 189.00000 -8.038301118788E-005 3.814240652725E-005 -1.032719143492E+000 # Dipole moment [system] +kickx 189.20000 -8.702336816895E-005 3.814240648832E-005 -1.032719142576E+000 # Dipole moment [system] +kickx 189.40000 -8.084539732056E-005 3.814240642084E-005 -1.032719140873E+000 # Dipole moment [system] +kickx 189.60000 -6.498596834570E-005 3.814240634704E-005 -1.032719138935E+000 # Dipole moment [system] +kickx 189.80000 -4.145494467453E-005 3.814240628229E-005 -1.032719137091E+000 # Dipole moment [system] +kickx 190.00000 -1.052926302571E-005 3.814240621061E-005 -1.032719134973E+000 # Dipole moment [system] +kickx 190.20000 2.276178062855E-005 3.814240614417E-005 -1.032719132959E+000 # Dipole moment [system] +kickx 190.40000 5.300280960033E-005 3.814240611745E-005 -1.032719131855E+000 # Dipole moment [system] +kickx 190.60000 7.904546886132E-005 3.814240611573E-005 -1.032719131351E+000 # Dipole moment [system] +kickx 190.80000 9.771619173827E-005 3.814240611825E-005 -1.032719130993E+000 # Dipole moment [system] +kickx 191.00000 1.042723202423E-004 3.814240614418E-005 -1.032719131177E+000 # Dipole moment [system] +kickx 191.20000 9.931108586954E-005 3.814240618825E-005 -1.032719131805E+000 # Dipole moment [system] +kickx 191.40000 8.452566605181E-005 3.814240621565E-005 -1.032719132108E+000 # Dipole moment [system] +kickx 191.60000 5.888038521180E-005 3.814240623475E-005 -1.032719132267E+000 # Dipole moment [system] +kickx 191.80000 2.530109940106E-005 3.814240626209E-005 -1.032719132610E+000 # Dipole moment [system] +kickx 192.00000 -1.020949517191E-005 3.814240626634E-005 -1.032719132437E+000 # Dipole moment [system] +kickx 192.20000 -4.542427924532E-005 3.814240624695E-005 -1.032719131723E+000 # Dipole moment [system] +kickx 192.40000 -7.758384602653E-005 3.814240623701E-005 -1.032719131234E+000 # Dipole moment [system] +kickx 192.60000 -1.004760927979E-004 3.814240622093E-005 -1.032719130635E+000 # Dipole moment [system] +kickx 192.80000 -1.118095623063E-004 3.814240617497E-005 -1.032719129375E+000 # Dipole moment [system] +kickx 193.00000 -1.124525117580E-004 3.814240611998E-005 -1.032719127932E+000 # Dipole moment [system] +kickx 193.20000 -1.003893564028E-004 3.814240606229E-005 -1.032719126488E+000 # Dipole moment [system] +kickx 193.40000 -7.587825808605E-005 3.814240597873E-005 -1.032719124479E+000 # Dipole moment [system] +kickx 193.60000 -4.425807175218E-005 3.814240587177E-005 -1.032719121910E+000 # Dipole moment [system] +kickx 193.80000 -8.639806480760E-006 3.814240576181E-005 -1.032719119318E+000 # Dipole moment [system] +kickx 194.00000 2.892893163517E-005 3.814240564380E-005 -1.032719116564E+000 # Dipole moment [system] +kickx 194.20000 6.197362837174E-005 3.814240551851E-005 -1.032719113582E+000 # Dipole moment [system] +kickx 194.40000 8.557099837739E-005 3.814240541791E-005 -1.032719111194E+000 # Dipole moment [system] +kickx 194.60000 9.931346006134E-005 3.814240536003E-005 -1.032719109868E+000 # Dipole moment [system] +kickx 194.80000 1.006473244654E-004 3.814240533198E-005 -1.032719109332E+000 # Dipole moment [system] +kickx 195.00000 8.718002229005E-005 3.814240533962E-005 -1.032719109712E+000 # Dipole moment [system] +kickx 195.20000 6.244988918044E-005 3.814240540319E-005 -1.032719111501E+000 # Dipole moment [system] +kickx 195.40000 3.003275752933E-005 3.814240549706E-005 -1.032719114061E+000 # Dipole moment [system] +kickx 195.60000 -8.779920808033E-006 3.814240558561E-005 -1.032719116515E+000 # Dipole moment [system] +kickx 195.80000 -4.840012910170E-005 3.814240567553E-005 -1.032719118962E+000 # Dipole moment [system] +kickx 196.00000 -8.204328404976E-005 3.814240575080E-005 -1.032719121084E+000 # Dipole moment [system] +kickx 196.20000 -1.077166168980E-004 3.814240577697E-005 -1.032719122015E+000 # Dipole moment [system] +kickx 196.40000 -1.227240818012E-004 3.814240576230E-005 -1.032719121864E+000 # Dipole moment [system] +kickx 196.60000 -1.225690592839E-004 3.814240572431E-005 -1.032719121142E+000 # Dipole moment [system] +kickx 196.80000 -1.082132525610E-004 3.814240565080E-005 -1.032719119650E+000 # Dipole moment [system] +kickx 197.00000 -8.312021356123E-005 3.814240555787E-005 -1.032719117676E+000 # Dipole moment [system] +kickx 197.20000 -4.801720159473E-005 3.814240548586E-005 -1.032719116170E+000 # Dipole moment [system] +kickx 197.40000 -6.806031645198E-006 3.814240543564E-005 -1.032719115327E+000 # Dipole moment [system] +kickx 197.60000 3.292969967622E-005 3.814240540770E-005 -1.032719115063E+000 # Dipole moment [system] +kickx 197.80000 6.746847108497E-005 3.814240541707E-005 -1.032719115662E+000 # Dipole moment [system] +kickx 198.00000 9.412828784026E-005 3.814240545682E-005 -1.032719117102E+000 # Dipole moment [system] +kickx 198.20000 1.071204081650E-004 3.814240551807E-005 -1.032719119118E+000 # Dipole moment [system] +kickx 198.40000 1.044670499456E-004 3.814240559396E-005 -1.032719121405E+000 # Dipole moment [system] +kickx 198.60000 8.877018646855E-005 3.814240568038E-005 -1.032719123842E+000 # Dipole moment [system] +kickx 198.80000 6.040572303608E-005 3.814240577618E-005 -1.032719126409E+000 # Dipole moment [system] +kickx 199.00000 2.119339861158E-005 3.814240586506E-005 -1.032719128741E+000 # Dipole moment [system] +kickx 199.20000 -2.168670727508E-005 3.814240594155E-005 -1.032719130786E+000 # Dipole moment [system] +kickx 199.40000 -6.292415087173E-005 3.814240601909E-005 -1.032719132851E+000 # Dipole moment [system] +kickx 199.60000 ### Checks passed ### +kickx 199.60000 ### Estimated time remaining: 0 second(s) ### +kickx 199.60000 -9.975271678075E-005 3.814240609144E-005 -1.032719134738E+000 # Dipole moment [system] +kickx 199.80000 -1.259185074357E-004 3.814240615131E-005 -1.032719136283E+000 # Dipole moment [system] +kickx 200.00000 ### Propagation finished ### + + Task times cpu: 20.5s wall: 20.6s + + + NWChem Input Module + ------------------- + + + unset: rt_tddft:nfields + unset: rt_tddft:nrestarts + unset: rt_tddft:print_quad + unset: rt_tddft:exp_method + unset: rt_tddft:viz_active + unset: rt_tddft:prop_method + unset: rt_tddft:field_00001_width + unset: rt_tddft:print_dipole + unset: rt_tddft:tol_series + unset: rt_tddft:noprop + unset: rt_tddft:nchecks + unset: rt_tddft:terms_series + unset: rt_tddft:print_cputime + unset: rt_tddft:dt + unset: rt_tddft:nprints + unset: rt_tddft:excite_00001_geom_indx + unset: rt_tddft:print_s2 + unset: rt_tddft:field_00001_spin + unset: rt_tddft:tmax + unset: rt_tddft:tmin + unset: rt_tddft:print_field + unset: rt_tddft:tol_zero + unset: rt_tddft:nodisk + unset: rt_tddft:field_00001_name + unset: rt_tddft:prof + unset: rt_tddft:terms_interpol + unset: rt_tddft:print_moocc + unset: rt_tddft:static + unset: rt_tddft:viz_dplot + unset: rt_tddft:field_00001_type + unset: rt_tddft:viz_subgs + unset: rt_tddft:field_00001_center + unset: rt_tddft:field_00001_phase + unset: rt_tddft:print_charge + unset: rt_tddft:tag + unset: rt_tddft:excite_00001_field_indx + unset: rt_tddft:excite_00001_ao_indx + unset: rt_tddft:tol_interpol + unset: rt_tddft:print_energy + unset: rt_tddft:field_00001_max + unset: rt_tddft:checklvl + unset: rt_tddft:print_convergence + unset: rt_tddft:field_00001_frequency + unset: rt_tddft:nexcites + unset: rt_tddft:field_00001_polarizatio + + NWChem Real-Time TDDFT Module + ----------------------------- + + + Water TD Hartree-Fock absorption spectrum + + + + The DFT is already converged + + Total DFT energy = -75.984096878295 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 13 + number of shells: 9 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + ************************* + * Closed-shell RT-TDDFT * + ************************* + + +****************************** WARNING ****************************** + Schwartz screening tolerance is similar to the Magnus interpolation + tolerance--this may cause problems with convergence. If + so, try loosening tol_interpol. +********************************************************************* + + + + Geometry Atoms Basis func. Nuc. charge Nuc. dip. mom. + ----------------------------------------------------------------------------------------- + *system 3 (100% ) 13 (100% ) 10.00 0.00 -0.00 -8.79 + +=============== Geometry Initialization =============== + Active geometry: "system" + No linear dependencies + Number of atomic orbitals = 13 + Number of molecular orbitals = 13 +======================================================= + + + + System parameters + ----------------- + No. atoms : 3 + Wavefunction type : restricted + No. alpha electrons : 5 + No. beta electrons : 5 + Total no. electrons : 10 + System charge : 0 + + + 2e integrals + ------------ + tol2e for real part of Fock matrix: 1.0000E-08 + tol2e for imag part of Fock matrix: 1.0000E-10 + + + Propagation parameters + ---------------------- + End time (tmax) : 2.0000E+02 au = 4.8378E+00 fs + Time step (dt) : 2.0000E-01 au = 4.8378E-03 fs + No. time steps (nt) : 1000 + Progagation method : 2nd order Magnus w/ self-consistent interpolation + Exponentiation method : Adaptive contractive power series + + + Tolerances + ---------- + Zero / comparison / check tolerance : 1.0000E-08 + Series convergence tolerance : 1.0000E-10 + Interpolation convergence tolerance : 1.0000E-07 + Reqd no. zero terms in series : 3 + Reqd no. zero terms in interpolation : 1 + + + Output and checking parameters + ------------------------------ + Quantites to print : messages, dipole + No. print points : 1000 (once every 1 time steps) + No. checks : 10 (once every 100 time steps) + No. restart points : None + Checking level : 1 (checkpoints only) + Profiling : No + + + Dipole and quadrupole matrices + ------------------------------ + Center of mass = ( 0.0000E+00, -2.2659E-05, -7.8172E-01) + norm[D_x] = 3.3979E+00 + norm[D_y] = 4.7804E+00 + norm[D_z] = 7.2768E+00 + norm[Q_xx] = 4.4397E+00 + norm[Q_xy] = 2.3902E+00 + norm[Q_xz] = 2.9238E+00 + norm[Q_yy] = 9.1337E+00 + norm[Q_yz] = 7.2364E+00 + norm[Q_zz] = 1.6503E+01 + + + Applied fields + -------------- + + "kick" + Type : delta + Polarization : y + Field maximum : 1.0000E-03 au = 5.1421E-01 V/nm + + + Excitation rules + ---------------- + Excite geometry "system" with "kick" + + + Closed shell propagation + ------------------------ + +****************************** WARNING ****************************** + Starting movecs not specified--trying SCF output: + ./perm/water.movecs +********************************************************************* + + File name : ./perm/water.movecs + Job title : Water TD Hartree-Fock absorption spectrum + Basis set name : ao basis + SCF type : dft + Atomic orbitals : 13 + Molecular orbitals : 13 + + Vector Occupation Eigenvalue [au] + -------------------------------------------- + 1 2.00 -2.05604526E+01 + 2 2.00 -1.35511912E+00 + 3 2.00 -7.09899103E-01 + 4 2.00 -5.59712968E-01 + 5 2.00 -5.01119608E-01 + 6 0.00 2.03485479E-01 + 7 0.00 2.99494539E-01 + 8 0.00 1.05900936E+00 + 9 0.00 1.16459188E+00 + 10 0.00 1.18403852E+00 + 11 0.00 1.21472713E+00 + 12 0.00 1.37934470E+00 + 13 0.00 1.69489309E+00 + +kicky 0.00000 ### Propagation started ### +kicky 0.00000 ### Checks passed ### +kicky 0.00000 3.147752769549E-016 3.814240620666E-005 -1.032719133835E+000 # Dipole moment [system] +kicky 0.20000 3.046048182385E-016 8.608134872970E-005 -1.032719131800E+000 # Dipole moment [system] +kicky 0.40000 2.636447155018E-016 1.769718280194E-004 -1.032719130622E+000 # Dipole moment [system] +kicky 0.60000 1.680782823543E-016 2.579253946265E-004 -1.032719129513E+000 # Dipole moment [system] +kicky 0.80000 7.262200446424E-017 3.266525092281E-004 -1.032719128532E+000 # Dipole moment [system] +kicky 1.00000 1.432512698795E-017 3.767176245493E-004 -1.032719127753E+000 # Dipole moment [system] +kicky 1.20000 -7.879209424089E-017 4.053313884613E-004 -1.032719127153E+000 # Dipole moment [system] +kicky 1.40000 -1.391903889772E-016 4.158209472771E-004 -1.032719126600E+000 # Dipole moment [system] +kicky 1.60000 -1.056071818041E-016 4.090634079759E-004 -1.032719125934E+000 # Dipole moment [system] +kicky 1.80000 -8.973229314936E-017 3.858854983842E-004 -1.032719124955E+000 # Dipole moment [system] +kicky 2.00000 -4.536188902038E-017 3.527430073653E-004 -1.032719123513E+000 # Dipole moment [system] +kicky 2.20000 8.726167248401E-017 3.153670596662E-004 -1.032719121485E+000 # Dipole moment [system] +kicky 2.40000 1.888613720910E-016 2.757312690831E-004 -1.032719118783E+000 # Dipole moment [system] +kicky 2.60000 2.730644233723E-016 2.380558220012E-004 -1.032719115585E+000 # Dipole moment [system] +kicky 2.80000 3.871866605491E-016 2.077052409752E-004 -1.032719112067E+000 # Dipole moment [system] +kicky 3.00000 4.530731445920E-016 1.853766237731E-004 -1.032719108304E+000 # Dipole moment [system] +kicky 3.20000 4.629568985465E-016 1.702442985449E-004 -1.032719104684E+000 # Dipole moment [system] +kicky 3.40000 4.488371995796E-016 1.642442133678E-004 -1.032719101516E+000 # Dipole moment [system] +kicky 3.60000 4.088066154962E-016 1.671441225167E-004 -1.032719098803E+000 # Dipole moment [system] +kicky 3.80000 3.260146692220E-016 1.747178744300E-004 -1.032719096810E+000 # Dipole moment [system] +kicky 4.00000 2.068080471487E-016 1.855725183345E-004 -1.032719095762E+000 # Dipole moment [system] +kicky 4.20000 1.222548459186E-016 2.001137579459E-004 -1.032719095475E+000 # Dipole moment [system] +kicky 4.40000 4.643189054940E-017 2.140734812861E-004 -1.032719095944E+000 # Dipole moment [system] +kicky 4.60000 -5.608490915172E-017 2.238777063518E-004 -1.032719097280E+000 # Dipole moment [system] +kicky 4.80000 -7.722103009624E-017 2.307744122698E-004 -1.032719099255E+000 # Dipole moment [system] +kicky 5.00000 -5.455730871602E-017 2.326253389883E-004 -1.032719101700E+000 # Dipole moment [system] +kicky 5.20000 -6.647103537578E-017 2.248414224332E-004 -1.032719104642E+000 # Dipole moment [system] +kicky 5.40000 -8.176296027715E-018 2.085934158657E-004 -1.032719107952E+000 # Dipole moment [system] +kicky 5.60000 8.232805789736E-017 1.847657667538E-004 -1.032719111406E+000 # Dipole moment [system] +kicky 5.80000 1.114225939619E-016 1.497240503801E-004 -1.032719114895E+000 # Dipole moment [system] +kicky 6.00000 1.565510589636E-016 1.043912567989E-004 -1.032719118398E+000 # Dipole moment [system] +kicky 6.20000 2.019959297803E-016 5.296410942275E-005 -1.032719121736E+000 # Dipole moment [system] +kicky 6.40000 1.817961772055E-016 -4.888927376022E-006 -1.032719124657E+000 # Dipole moment [system] +kicky 6.60000 1.348482925080E-016 -6.796105107639E-005 -1.032719127213E+000 # Dipole moment [system] +kicky 6.80000 8.009581995108E-017 -1.300006288417E-004 -1.032719129384E+000 # Dipole moment [system] +kicky 7.00000 7.149001585997E-018 -1.877863965493E-004 -1.032719130898E+000 # Dipole moment [system] +kicky 7.20000 -9.414356428019E-017 -2.403788656190E-004 -1.032719131872E+000 # Dipole moment [system] +kicky 7.40000 -1.834009686851E-016 -2.830344041445E-004 -1.032719132508E+000 # Dipole moment [system] +kicky 7.60000 -2.185499142014E-016 -3.118895884610E-004 -1.032719132556E+000 # Dipole moment [system] +kicky 7.80000 -2.659977088295E-016 -3.278795004831E-004 -1.032719132055E+000 # Dipole moment [system] +kicky 8.00000 -2.918115681464E-016 -3.313045810661E-004 -1.032719131313E+000 # Dipole moment [system] +kicky 8.20000 -2.240088877128E-016 -3.209858940624E-004 -1.032719130158E+000 # Dipole moment [system] +kicky 8.40000 -1.724357407573E-016 -2.997814079502E-004 -1.032719128552E+000 # Dipole moment [system] +kicky 8.60000 -1.266259888683E-016 -2.727651252628E-004 -1.032719126867E+000 # Dipole moment [system] +kicky 8.80000 -5.665119997482E-018 -2.416919524418E-004 -1.032719125116E+000 # Dipole moment [system] +kicky 9.00000 7.657854283071E-017 -2.085268126442E-004 -1.032719123273E+000 # Dipole moment [system] +kicky 9.20000 1.123056077681E-016 -1.787071860228E-004 -1.032719121698E+000 # Dipole moment [system] +kicky 9.40000 1.774321162121E-016 -1.544376367413E-004 -1.032719120535E+000 # Dipole moment [system] +kicky 9.60000 2.008225974742E-016 -1.338823111614E-004 -1.032719119712E+000 # Dipole moment [system] +kicky 9.80000 1.705818818372E-016 -1.185392803295E-004 -1.032719119361E+000 # Dipole moment [system] +kicky 10.00000 1.403806847562E-016 -1.094588256112E-004 -1.032719119582E+000 # Dipole moment [system] +kicky 10.20000 1.060345060782E-016 -1.017573551663E-004 -1.032719120198E+000 # Dipole moment [system] +kicky 10.40000 5.636908772013E-017 -9.277451647266E-005 -1.032719120976E+000 # Dipole moment [system] +kicky 10.60000 -1.517684867293E-018 -8.351405641230E-005 -1.032719121890E+000 # Dipole moment [system] +kicky 10.80000 -1.440912896148E-017 -7.014754248899E-005 -1.032719122815E+000 # Dipole moment [system] +kicky 11.00000 2.589964072003E-018 -4.893200703026E-005 -1.032719123328E+000 # Dipole moment [system] +kicky 11.20000 -5.347150300037E-018 -2.239019463895E-005 -1.032719123353E+000 # Dipole moment [system] +kicky 11.40000 4.489362061398E-017 9.038097287714E-006 -1.032719122985E+000 # Dipole moment [system] +kicky 11.60000 1.355146715944E-016 4.762947849679E-005 -1.032719121832E+000 # Dipole moment [system] +kicky 11.80000 1.635995760601E-016 9.009411024728E-005 -1.032719119851E+000 # Dipole moment [system] +kicky 12.00000 2.182402876628E-016 1.323798477753E-004 -1.032719117492E+000 # Dipole moment [system] +kicky 12.20000 2.929983107581E-016 1.750926871787E-004 -1.032719114647E+000 # Dipole moment [system] +kicky 12.40000 2.783928102224E-016 2.165480682404E-004 -1.032719111347E+000 # Dipole moment [system] +kicky 12.60000 2.532722374987E-016 2.522143670802E-004 -1.032719108232E+000 # Dipole moment [system] +kicky 12.80000 2.354235481154E-016 2.817046520134E-004 -1.032719105406E+000 # Dipole moment [system] +kicky 13.00000 1.519887816425E-016 3.060165834139E-004 -1.032719102799E+000 # Dipole moment [system] +kicky 13.20000 5.308217432096E-017 3.226388823647E-004 -1.032719100879E+000 # Dipole moment [system] +kicky 13.40000 -2.609010547716E-017 3.303329877028E-004 -1.032719099781E+000 # Dipole moment [system] +kicky 13.60000 -1.021700232335E-016 3.315803152646E-004 -1.032719099267E+000 # Dipole moment [system] +kicky 13.80000 -1.758457848440E-016 3.267461711837E-004 -1.032719099379E+000 # Dipole moment [system] +kicky 14.00000 -2.192263541348E-016 3.140768402649E-004 -1.032719100163E+000 # Dipole moment [system] +kicky 14.20000 -1.980428683653E-016 2.957945433083E-004 -1.032719101372E+000 # Dipole moment [system] +kicky 14.40000 -1.725826148001E-016 2.751060347436E-004 -1.032719102734E+000 # Dipole moment [system] +kicky 14.60000 -1.422894161381E-016 2.510418497626E-004 -1.032719104233E+000 # Dipole moment [system] +kicky 14.80000 -3.554138707013E-017 2.246025234571E-004 -1.032719105814E+000 # Dipole moment [system] +kicky 15.00000 4.871404566949E-017 2.007925401769E-004 -1.032719107123E+000 # Dipole moment [system] +kicky 15.20000 8.643711081425E-017 1.803457111518E-004 -1.032719108086E+000 # Dipole moment [system] +kicky 15.40000 1.743204740843E-016 1.622355470096E-004 -1.032719108889E+000 # Dipole moment [system] +kicky 15.60000 2.179067859633E-016 1.504838086894E-004 -1.032719109301E+000 # Dipole moment [system] +kicky 15.80000 1.873147750981E-016 1.465294544264E-004 -1.032719109222E+000 # Dipole moment [system] +kicky 16.00000 1.852451180923E-016 1.464469753540E-004 -1.032719109037E+000 # Dipole moment [system] +kicky 16.20000 1.584281211454E-016 1.501740631394E-004 -1.032719108807E+000 # Dipole moment [system] +kicky 16.40000 8.452453722045E-017 1.582000614861E-004 -1.032719108508E+000 # Dipole moment [system] +kicky 16.60000 3.820266874907E-017 1.646060046246E-004 -1.032719108654E+000 # Dipole moment [system] +kicky 16.80000 1.604206860020E-017 1.651913561148E-004 -1.032719109598E+000 # Dipole moment [system] +kicky 17.00000 2.239251280335E-018 1.599149305399E-004 -1.032719111318E+000 # Dipole moment [system] +kicky 17.20000 7.002137018402E-018 1.447060586202E-004 -1.032719114095E+000 # Dipole moment [system] +kicky 17.40000 6.303999536074E-017 1.152068295607E-004 -1.032719118183E+000 # Dipole moment [system] +kicky 17.60000 1.582066065336E-016 7.320133248068E-005 -1.032719123254E+000 # Dipole moment [system] +kicky 17.80000 2.268843676428E-016 2.042552674775E-005 -1.032719128966E+000 # Dipole moment [system] +kicky 18.00000 3.229694090888E-016 -4.340131973346E-005 -1.032719135138E+000 # Dipole moment [system] +kicky 18.20000 4.472982108740E-016 -1.139748284945E-004 -1.032719141203E+000 # Dipole moment [system] +kicky 18.40000 4.856193846775E-016 -1.843027864313E-004 -1.032719146519E+000 # Dipole moment [system] +kicky 18.60000 5.058774261700E-016 -2.506473521586E-004 -1.032719150880E+000 # Dipole moment [system] +kicky 18.80000 5.367125744286E-016 -3.092835985300E-004 -1.032719154080E+000 # Dipole moment [system] +kicky 19.00000 4.635307543509E-016 -3.535498243506E-004 -1.032719155780E+000 # Dipole moment [system] +kicky 19.20000 3.577400289711E-016 -3.796702117781E-004 -1.032719155984E+000 # Dipole moment [system] +kicky 19.40000 2.742883916311E-016 -3.883998336337E-004 -1.032719154893E+000 # Dipole moment [system] +kicky 19.60000 1.359271504869E-016 -3.789091724768E-004 -1.032719152450E+000 # Dipole moment [system] +kicky 19.80000 -7.158314325131E-018 -3.504668782190E-004 -1.032719148661E+000 # Dipole moment [system] +kicky 20.00000 -1.004500491569E-016 -3.082134712904E-004 -1.032719143886E+000 # Dipole moment [system] +kicky 20.20000 -1.715826051068E-016 -2.574307609991E-004 -1.032719138284E+000 # Dipole moment [system] +kicky 20.40000 -2.190828417020E-016 -1.995391648595E-004 -1.032719131867E+000 # Dipole moment [system] +kicky 20.60000 -2.219810676648E-016 -1.395920021330E-004 -1.032719125114E+000 # Dipole moment [system] +kicky 20.80000 -1.605618939234E-016 -8.462526390602E-005 -1.032719118484E+000 # Dipole moment [system] +kicky 21.00000 -8.707625320540E-017 -3.551028824604E-005 -1.032719112093E+000 # Dipole moment [system] +kicky 21.20000 -2.545057383781E-017 7.003800071742E-006 -1.032719106318E+000 # Dipole moment [system] +kicky 21.40000 8.930386152825E-017 3.829893516424E-005 -1.032719101631E+000 # Dipole moment [system] +kicky 21.60000 1.785129502467E-016 5.879782543481E-005 -1.032719098017E+000 # Dipole moment [system] +kicky 21.80000 1.907005147450E-016 7.213173720174E-005 -1.032719095377E+000 # Dipole moment [system] +kicky 22.00000 ### Checks passed ### +kicky 22.00000 ### Estimated time remaining: 19 second(s) ### +kicky 22.00000 2.303410435553E-016 7.713562899411E-005 -1.032719093903E+000 # Dipole moment [system] +kicky 22.20000 2.319775263966E-016 7.409824219150E-005 -1.032719093442E+000 # Dipole moment [system] +kicky 22.40000 1.426067615787E-016 6.801605631762E-005 -1.032719093522E+000 # Dipole moment [system] +kicky 22.60000 8.083303234439E-017 6.031501000723E-005 -1.032719094129E+000 # Dipole moment [system] +kicky 22.80000 1.650482979066E-017 5.031639079182E-005 -1.032719095268E+000 # Dipole moment [system] +kicky 23.00000 -9.201401393181E-017 4.173061333189E-005 -1.032719096483E+000 # Dipole moment [system] +kicky 23.20000 -1.575778830941E-016 3.769722695575E-005 -1.032719097737E+000 # Dipole moment [system] +kicky 23.40000 -1.794957797072E-016 3.745448552346E-005 -1.032719099307E+000 # Dipole moment [system] +kicky 23.60000 -1.873433235278E-016 4.232227345593E-005 -1.032719100905E+000 # Dipole moment [system] +kicky 23.80000 -1.659284079222E-016 5.579371648828E-005 -1.032719102420E+000 # Dipole moment [system] +kicky 24.00000 -9.726984447839E-017 7.773448327370E-005 -1.032719104184E+000 # Dipole moment [system] +kicky 24.20000 6.387317874202E-018 1.064328887200E-004 -1.032719106031E+000 # Dipole moment [system] +kicky 24.40000 8.244047766790E-017 1.431150166993E-004 -1.032719107726E+000 # Dipole moment [system] +kicky 24.60000 1.619774626741E-016 1.875135194366E-004 -1.032719109437E+000 # Dipole moment [system] +kicky 24.80000 2.655889622439E-016 2.348304634489E-004 -1.032719111087E+000 # Dipole moment [system] +kicky 25.00000 2.848604760792E-016 2.820676454219E-004 -1.032719112467E+000 # Dipole moment [system] +kicky 25.20000 2.658193015676E-016 3.282845887118E-004 -1.032719113670E+000 # Dipole moment [system] +kicky 25.40000 2.704742607440E-016 3.679118432876E-004 -1.032719114814E+000 # Dipole moment [system] +kicky 25.60000 1.886460322139E-016 3.952544562506E-004 -1.032719115915E+000 # Dipole moment [system] +kicky 25.80000 7.184009752979E-017 4.101827234778E-004 -1.032719117034E+000 # Dipole moment [system] +kicky 26.00000 5.460591972826E-018 4.107691820004E-004 -1.032719118327E+000 # Dipole moment [system] +kicky 26.20000 -9.303065825274E-017 3.928907238364E-004 -1.032719119871E+000 # Dipole moment [system] +kicky 26.40000 -1.914606561231E-016 3.590819520027E-004 -1.032719121486E+000 # Dipole moment [system] +kicky 26.60000 -2.208523692992E-016 3.136443282572E-004 -1.032719123116E+000 # Dipole moment [system] +kicky 26.80000 -2.244367646030E-016 2.566694750703E-004 -1.032719124819E+000 # Dipole moment [system] +kicky 27.00000 -2.100672958043E-016 1.922951156449E-004 -1.032719126280E+000 # Dipole moment [system] +kicky 27.20000 -1.583612697756E-016 1.284659026049E-004 -1.032719127324E+000 # Dipole moment [system] +kicky 27.40000 -6.572058094874E-017 6.783329903836E-005 -1.032719128164E+000 # Dipole moment [system] +kicky 27.60000 2.517306435561E-017 1.230887319592E-005 -1.032719128594E+000 # Dipole moment [system] +kicky 27.80000 8.070504156898E-017 -3.231067766332E-005 -1.032719128430E+000 # Dipole moment [system] +kicky 28.00000 1.590133028778E-016 -6.429096163972E-005 -1.032719128011E+000 # Dipole moment [system] +kicky 28.20000 2.111261758490E-016 -8.627714569400E-005 -1.032719127255E+000 # Dipole moment [system] +kicky 28.40000 1.719730044923E-016 -9.807320072469E-005 -1.032719125895E+000 # Dipole moment [system] +kicky 28.60000 1.478252063815E-016 -9.992499161161E-005 -1.032719124212E+000 # Dipole moment [system] +kicky 28.80000 1.098808401917E-016 -9.677719150032E-005 -1.032719122258E+000 # Dipole moment [system] +kicky 29.00000 -1.467535185811E-017 -9.240651772759E-005 -1.032719119806E+000 # Dipole moment [system] +kicky 29.20000 -1.049160199605E-016 -8.720899643708E-005 -1.032719117152E+000 # Dipole moment [system] +kicky 29.40000 -1.651947475920E-016 -8.379640264819E-005 -1.032719114562E+000 # Dipole moment [system] +kicky 29.60000 -2.628095999490E-016 -8.594134755264E-005 -1.032719111982E+000 # Dipole moment [system] +kicky 29.80000 -3.113059329399E-016 -9.278917908364E-005 -1.032719109684E+000 # Dipole moment [system] +kicky 30.00000 -3.028634485080E-016 -1.023915891733E-004 -1.032719108006E+000 # Dipole moment [system] +kicky 30.20000 -2.883809506354E-016 -1.162882655236E-004 -1.032719106968E+000 # Dipole moment [system] +kicky 30.40000 -2.500538263299E-016 -1.335271211571E-004 -1.032719106659E+000 # Dipole moment [system] +kicky 30.60000 -1.765987662221E-016 -1.494220902195E-004 -1.032719107274E+000 # Dipole moment [system] +kicky 30.80000 -8.371149047029E-017 -1.635197846641E-004 -1.032719108815E+000 # Dipole moment [system] +kicky 31.00000 -2.103846622756E-017 -1.767333641113E-004 -1.032719111179E+000 # Dipole moment [system] +kicky 31.20000 2.879048787749E-017 -1.849229851159E-004 -1.032719114280E+000 # Dipole moment [system] +kicky 31.40000 1.035785073089E-016 -1.863863842874E-004 -1.032719118001E+000 # Dipole moment [system] +kicky 31.60000 1.142409603701E-016 -1.840466837519E-004 -1.032719122090E+000 # Dipole moment [system] +kicky 31.80000 8.584261337112E-017 -1.762564733938E-004 -1.032719126150E+000 # Dipole moment [system] +kicky 32.00000 1.061206834517E-016 -1.604346068589E-004 -1.032719129954E+000 # Dipole moment [system] +kicky 32.20000 7.716912975403E-017 -1.399497135569E-004 -1.032719133308E+000 # Dipole moment [system] +kicky 32.40000 1.987137551434E-017 -1.160408886847E-004 -1.032719135766E+000 # Dipole moment [system] +kicky 32.60000 3.868104218538E-017 -8.615413123952E-005 -1.032719137156E+000 # Dipole moment [system] +kicky 32.80000 4.756700986660E-017 -5.275800167509E-005 -1.032719137593E+000 # Dipole moment [system] +kicky 33.00000 4.547581187717E-017 -1.954552376144E-005 -1.032719136930E+000 # Dipole moment [system] +kicky 33.20000 1.098401388594E-016 1.454970178218E-005 -1.032719135213E+000 # Dipole moment [system] +kicky 33.40000 1.837864400331E-016 4.850192741726E-005 -1.032719132886E+000 # Dipole moment [system] +kicky 33.60000 2.412084019834E-016 7.781514173934E-005 -1.032719130152E+000 # Dipole moment [system] +kicky 33.80000 3.065531012862E-016 1.017587554324E-004 -1.032719127146E+000 # Dipole moment [system] +kicky 34.00000 3.724164658488E-016 1.213204409093E-004 -1.032719124269E+000 # Dipole moment [system] +kicky 34.20000 4.065700591017E-016 1.341769028087E-004 -1.032719121755E+000 # Dipole moment [system] +kicky 34.40000 3.818671943710E-016 1.392967074144E-004 -1.032719119574E+000 # Dipole moment [system] +kicky 34.60000 3.527860197914E-016 1.398977112379E-004 -1.032719117775E+000 # Dipole moment [system] +kicky 34.80000 3.049798598490E-016 1.378961556140E-004 -1.032719116390E+000 # Dipole moment [system] +kicky 35.00000 1.747187248883E-016 1.332087013940E-004 -1.032719115250E+000 # Dipole moment [system] +kicky 35.20000 6.426974908498E-017 1.294117106797E-004 -1.032719114226E+000 # Dipole moment [system] +kicky 35.40000 -1.632971047946E-017 1.311524834196E-004 -1.032719113300E+000 # Dipole moment [system] +kicky 35.60000 -1.537585478137E-016 1.383665880098E-004 -1.032719112392E+000 # Dipole moment [system] +kicky 35.80000 -2.394034070944E-016 1.512918381707E-004 -1.032719111438E+000 # Dipole moment [system] +kicky 36.00000 -2.522517586536E-016 1.731358393736E-004 -1.032719110411E+000 # Dipole moment [system] +kicky 36.20000 -2.872609457640E-016 2.022349101583E-004 -1.032719109319E+000 # Dipole moment [system] +kicky 36.40000 -2.736975679554E-016 2.335849596827E-004 -1.032719108221E+000 # Dipole moment [system] +kicky 36.60000 -1.944526301045E-016 2.664569335247E-004 -1.032719107123E+000 # Dipole moment [system] +kicky 36.80000 -1.261482596292E-016 2.984364691330E-004 -1.032719106074E+000 # Dipole moment [system] +kicky 37.00000 -5.533537897638E-017 3.221483932101E-004 -1.032719105267E+000 # Dipole moment [system] +kicky 37.20000 2.967784110811E-017 3.346994918745E-004 -1.032719104811E+000 # Dipole moment [system] +kicky 37.40000 1.051847130263E-016 3.362164813959E-004 -1.032719104786E+000 # Dipole moment [system] +kicky 37.60000 1.368106373007E-016 3.225154748388E-004 -1.032719105443E+000 # Dipole moment [system] +kicky 37.80000 1.361528511504E-016 2.920943987725E-004 -1.032719106818E+000 # Dipole moment [system] +kicky 38.00000 1.513872180407E-016 2.494140967623E-004 -1.032719108778E+000 # Dipole moment [system] +kicky 38.20000 1.199147662314E-016 1.963426385471E-004 -1.032719111307E+000 # Dipole moment [system] +kicky 38.40000 4.904922641445E-017 1.338504320640E-004 -1.032719114184E+000 # Dipole moment [system] +kicky 38.60000 4.242630340070E-017 6.820555520960E-005 -1.032719117066E+000 # Dipole moment [system] +kicky 38.80000 2.308214505474E-017 5.000100484210E-006 -1.032719119779E+000 # Dipole moment [system] +kicky 39.00000 -2.081012338383E-017 -5.427798788631E-005 -1.032719122043E+000 # Dipole moment [system] +kicky 39.20000 2.588026047049E-017 -1.061431303169E-004 -1.032719123605E+000 # Dipole moment [system] +kicky 39.40000 8.411043415338E-017 -1.458328549758E-004 -1.032719124432E+000 # Dipole moment [system] +kicky 39.60000 1.161357824067E-016 -1.730933038139E-004 -1.032719124408E+000 # Dipole moment [system] +kicky 39.80000 2.065886134245E-016 -1.892663396447E-004 -1.032719123534E+000 # Dipole moment [system] +kicky 40.00000 2.968533018043E-016 -1.929777625108E-004 -1.032719122009E+000 # Dipole moment [system] +kicky 40.20000 3.399865653083E-016 -1.846381678903E-004 -1.032719119884E+000 # Dipole moment [system] +kicky 40.40000 3.716563105330E-016 -1.685368410021E-004 -1.032719117345E+000 # Dipole moment [system] +kicky 40.60000 3.818020270462E-016 -1.465179756536E-004 -1.032719114702E+000 # Dipole moment [system] +kicky 40.80000 3.445846806121E-016 -1.183450544651E-004 -1.032719112025E+000 # Dipole moment [system] +kicky 41.00000 2.474641640127E-016 -8.812882418107E-005 -1.032719109523E+000 # Dipole moment [system] +kicky 41.20000 1.397854633379E-016 -5.993042851755E-005 -1.032719107519E+000 # Dipole moment [system] +kicky 41.40000 3.376793579278E-017 -3.298570225624E-005 -1.032719106020E+000 # Dipole moment [system] +kicky 41.60000 -1.275154985304E-016 -9.332898178226E-006 -1.032719105136E+000 # Dipole moment [system] +kicky 41.80000 -2.575074314203E-016 5.938218614445E-006 -1.032719105139E+000 # Dipole moment [system] +kicky 42.00000 -3.164087655447E-016 1.324895960536E-005 -1.032719105949E+000 # Dipole moment [system] +kicky 42.20000 -4.010145576871E-016 1.357530134373E-005 -1.032719107536E+000 # Dipole moment [system] +kicky 42.40000 -4.298354124544E-016 3.126615534958E-006 -1.032719110091E+000 # Dipole moment [system] +kicky 42.60000 -3.595904761021E-016 -1.770823201682E-005 -1.032719113419E+000 # Dipole moment [system] +kicky 42.80000 -3.074284218566E-016 -4.432766977935E-005 -1.032719117253E+000 # Dipole moment [system] +kicky 43.00000 -2.282462773019E-016 -7.649653444719E-005 -1.032719121588E+000 # Dipole moment [system] +kicky 43.20000 -8.935678112916E-017 -1.129106589579E-004 -1.032719126152E+000 # Dipole moment [system] +kicky 43.40000 1.326947698519E-017 -1.465362522828E-004 -1.032719130505E+000 # Dipole moment [system] +kicky 43.60000 8.540521331848E-017 -1.730855051995E-004 -1.032719134486E+000 # Dipole moment [system] +kicky 43.80000 1.503987104742E-016 -1.911989524839E-004 -1.032719137946E+000 # Dipole moment [system] +kicky 44.00000 1.779423035404E-016 -1.956263809596E-004 -1.032719140559E+000 # Dipole moment [system] +kicky 44.20000 ### Checks passed ### +kicky 44.20000 ### Estimated time remaining: 17 second(s) ### +kicky 44.20000 1.484647695110E-016 -1.819720651164E-004 -1.032719142136E+000 # Dipole moment [system] +kicky 44.40000 7.655290443986E-017 -1.514598832372E-004 -1.032719142727E+000 # Dipole moment [system] +kicky 44.60000 1.319162772181E-017 -1.051598587438E-004 -1.032719142355E+000 # Dipole moment [system] +kicky 44.80000 -7.732255636644E-017 -4.296033459432E-005 -1.032719140897E+000 # Dipole moment [system] +kicky 45.00000 -2.016675231786E-016 3.052837819101E-005 -1.032719138527E+000 # Dipole moment [system] +kicky 45.20000 -2.529585088837E-016 1.079723251217E-004 -1.032719135688E+000 # Dipole moment [system] +kicky 45.40000 -2.827521542247E-016 1.850998958824E-004 -1.032719132421E+000 # Dipole moment [system] +kicky 45.60000 -3.332838066492E-016 2.573380691513E-004 -1.032719128834E+000 # Dipole moment [system] +kicky 45.80000 -2.880882367120E-016 3.167755072963E-004 -1.032719125567E+000 # Dipole moment [system] +kicky 46.00000 -2.076199160971E-016 3.589097785120E-004 -1.032719122731E+000 # Dipole moment [system] +kicky 46.20000 -1.629680726323E-016 3.838980145038E-004 -1.032719120026E+000 # Dipole moment [system] +kicky 46.40000 -6.436443657816E-017 3.895010320996E-004 -1.032719117771E+000 # Dipole moment [system] +kicky 46.60000 4.247227636034E-017 3.744683058875E-004 -1.032719116011E+000 # Dipole moment [system] +kicky 46.80000 9.020273818039E-017 3.443133492335E-004 -1.032719114148E+000 # Dipole moment [system] +kicky 47.00000 1.268947348427E-016 3.035289348442E-004 -1.032719112181E+000 # Dipole moment [system] +kicky 47.20000 1.477269215417E-016 2.533434949764E-004 -1.032719110388E+000 # Dipole moment [system] +kicky 47.40000 1.246307885904E-016 2.001150092580E-004 -1.032719108455E+000 # Dipole moment [system] +kicky 47.60000 5.865299100907E-017 1.508534020246E-004 -1.032719106345E+000 # Dipole moment [system] +kicky 47.80000 -1.052308438930E-017 1.061627793558E-004 -1.032719104602E+000 # Dipole moment [system] +kicky 48.00000 -6.083302471404E-017 6.819713152094E-005 -1.032719103329E+000 # Dipole moment [system] +kicky 48.20000 -1.440882999733E-016 4.184997136835E-005 -1.032719102333E+000 # Dipole moment [system] +kicky 48.40000 -2.013209066210E-016 2.589413969556E-005 -1.032719101871E+000 # Dipole moment [system] +kicky 48.60000 -1.774963494932E-016 1.737320215259E-005 -1.032719102126E+000 # Dipole moment [system] +kicky 48.80000 -1.744528223421E-016 1.764205397695E-005 -1.032719102713E+000 # Dipole moment [system] +kicky 49.00000 -1.464083641864E-016 2.524044794294E-005 -1.032719103416E+000 # Dipole moment [system] +kicky 49.20000 -2.967324106638E-017 3.509573698918E-005 -1.032719104404E+000 # Dipole moment [system] +kicky 49.40000 5.148911821724E-017 4.603309522337E-005 -1.032719105484E+000 # Dipole moment [system] +kicky 49.60000 1.159402237774E-016 5.800821966019E-005 -1.032719106338E+000 # Dipole moment [system] +kicky 49.80000 2.226900135682E-016 6.719133655951E-005 -1.032719107189E+000 # Dipole moment [system] +kicky 50.00000 2.738087536226E-016 7.106968084501E-005 -1.032719108286E+000 # Dipole moment [system] +kicky 50.20000 2.691278663691E-016 7.074280316154E-005 -1.032719109432E+000 # Dipole moment [system] +kicky 50.40000 2.567395022896E-016 6.526639591263E-005 -1.032719110668E+000 # Dipole moment [system] +kicky 50.60000 2.066399398277E-016 5.190629938188E-005 -1.032719112416E+000 # Dipole moment [system] +kicky 50.80000 1.102654350749E-016 3.178215806132E-005 -1.032719114588E+000 # Dipole moment [system] +kicky 51.00000 -8.654848536316E-018 7.197596225216E-006 -1.032719116850E+000 # Dipole moment [system] +kicky 51.20000 -1.051300966519E-016 -2.306343423805E-005 -1.032719119443E+000 # Dipole moment [system] +kicky 51.40000 -1.968477088258E-016 -5.831285131730E-005 -1.032719122393E+000 # Dipole moment [system] +kicky 51.60000 -3.044191181809E-016 -9.365049377351E-005 -1.032719125170E+000 # Dipole moment [system] +kicky 51.80000 -3.349477039446E-016 -1.274515430375E-004 -1.032719127788E+000 # Dipole moment [system] +kicky 52.00000 -3.195200852438E-016 -1.597455144083E-004 -1.032719130455E+000 # Dipole moment [system] +kicky 52.20000 -3.294334218766E-016 -1.854838718465E-004 -1.032719132759E+000 # Dipole moment [system] +kicky 52.40000 -2.606277645831E-016 -2.011755200209E-004 -1.032719134516E+000 # Dipole moment [system] +kicky 52.60000 -1.490145047885E-016 -2.085673023659E-004 -1.032719135938E+000 # Dipole moment [system] +kicky 52.80000 -9.326435801410E-017 -2.060313489202E-004 -1.032719136787E+000 # Dipole moment [system] +kicky 53.00000 -3.952017282814E-018 -1.908989527186E-004 -1.032719136746E+000 # Dipole moment [system] +kicky 53.20000 9.944858279538E-017 -1.670682901597E-004 -1.032719135904E+000 # Dipole moment [system] +kicky 53.40000 1.335492918065E-016 -1.378755113971E-004 -1.032719134277E+000 # Dipole moment [system] +kicky 53.60000 1.573643491051E-016 -1.028315034628E-004 -1.032719131744E+000 # Dipole moment [system] +kicky 53.80000 1.818382380032E-016 -6.592589033244E-005 -1.032719128409E+000 # Dipole moment [system] +kicky 54.00000 1.720570148640E-016 -3.282480721763E-005 -1.032719124573E+000 # Dipole moment [system] +kicky 54.20000 1.406995783806E-016 -3.818804102490E-006 -1.032719120504E+000 # Dipole moment [system] +kicky 54.40000 1.197250323185E-016 2.045313929608E-005 -1.032719116337E+000 # Dipole moment [system] +kicky 54.60000 1.281605607129E-016 3.654549308345E-005 -1.032719112348E+000 # Dipole moment [system] +kicky 54.80000 1.194061285931E-016 4.516582759381E-005 -1.032719108937E+000 # Dipole moment [system] +kicky 55.00000 1.219416883964E-016 4.997770165300E-005 -1.032719106134E+000 # Dipole moment [system] +kicky 55.20000 1.940630390396E-016 5.169733558512E-005 -1.032719103858E+000 # Dipole moment [system] +kicky 55.40000 2.372176451338E-016 5.134732342115E-005 -1.032719102347E+000 # Dipole moment [system] +kicky 55.60000 2.605077425321E-016 5.357679398753E-005 -1.032719101513E+000 # Dipole moment [system] +kicky 55.80000 3.448208788731E-016 6.121159172896E-005 -1.032719100966E+000 # Dipole moment [system] +kicky 56.00000 3.755067645959E-016 7.335247139280E-005 -1.032719100799E+000 # Dipole moment [system] +kicky 56.20000 3.466338835878E-016 9.115272706662E-005 -1.032719101000E+000 # Dipole moment [system] +kicky 56.40000 3.477803852543E-016 1.166044124862E-004 -1.032719101173E+000 # Dipole moment [system] +kicky 56.60000 2.951690459142E-016 1.465671001059E-004 -1.032719101419E+000 # Dipole moment [system] +kicky 56.80000 1.804491712462E-016 1.775103682990E-004 -1.032719101907E+000 # Dipole moment [system] +kicky 57.00000 8.083869095073E-017 2.099299816969E-004 -1.032719102419E+000 # Dipole moment [system] +kicky 57.20000 -2.820763740460E-017 2.411170115465E-004 -1.032719103099E+000 # Dipole moment [system] +kicky 57.40000 -1.541858093962E-016 2.655584310027E-004 -1.032719104178E+000 # Dipole moment [system] +kicky 57.60000 -2.634470780191E-016 2.833261769871E-004 -1.032719105572E+000 # Dipole moment [system] +kicky 57.80000 -3.246150006987E-016 2.949243777945E-004 -1.032719107354E+000 # Dipole moment [system] +kicky 58.00000 -3.504158306526E-016 2.962011199326E-004 -1.032719109536E+000 # Dipole moment [system] +kicky 58.20000 -3.745075477972E-016 2.871914233221E-004 -1.032719111933E+000 # Dipole moment [system] +kicky 58.40000 -3.309775747106E-016 2.715939764852E-004 -1.032719114467E+000 # Dipole moment [system] +kicky 58.60000 -2.373925506484E-016 2.480512748801E-004 -1.032719116929E+000 # Dipole moment [system] +kicky 58.80000 -1.879004432290E-016 2.159420415041E-004 -1.032719119121E+000 # Dipole moment [system] +kicky 59.00000 -1.012586841210E-016 1.799448164360E-004 -1.032719121026E+000 # Dipole moment [system] +kicky 59.20000 1.479569944762E-017 1.414521466066E-004 -1.032719122423E+000 # Dipole moment [system] +kicky 59.40000 4.443519671471E-017 9.928395879205E-005 -1.032719123262E+000 # Dipole moment [system] +kicky 59.60000 7.054966993111E-017 5.713552723514E-005 -1.032719123789E+000 # Dipole moment [system] +kicky 59.80000 1.101227500673E-016 1.862206055932E-005 -1.032719123912E+000 # Dipole moment [system] +kicky 60.00000 7.134308397539E-017 -1.684395307541E-005 -1.032719123622E+000 # Dipole moment [system] +kicky 60.20000 1.954674469788E-017 -4.757498016508E-005 -1.032719123261E+000 # Dipole moment [system] +kicky 60.40000 -8.614773701240E-018 -6.937662493638E-005 -1.032719122761E+000 # Dipole moment [system] +kicky 60.60000 -5.534915532480E-017 -8.190103737637E-005 -1.032719122012E+000 # Dipole moment [system] +kicky 60.80000 -9.972927552321E-017 -8.642839712456E-005 -1.032719121259E+000 # Dipole moment [system] +kicky 61.00000 -1.105159314421E-016 -8.127134883684E-005 -1.032719120436E+000 # Dipole moment [system] +kicky 61.20000 -7.868768136355E-017 -6.638868770839E-005 -1.032719119424E+000 # Dipole moment [system] +kicky 61.40000 -4.419114763636E-017 -4.632428907252E-005 -1.032719118411E+000 # Dipole moment [system] +kicky 61.60000 -3.508534383111E-018 -2.400090276852E-005 -1.032719117479E+000 # Dipole moment [system] +kicky 61.80000 9.654348925596E-017 -3.533833236569E-007 -1.032719116765E+000 # Dipole moment [system] +kicky 62.00000 1.690787484070E-016 1.924333140111E-005 -1.032719116557E+000 # Dipole moment [system] +kicky 62.20000 1.905959279619E-016 2.911002438398E-005 -1.032719116975E+000 # Dipole moment [system] +kicky 62.40000 2.517705437973E-016 2.911816692989E-005 -1.032719118215E+000 # Dipole moment [system] +kicky 62.60000 2.590766831319E-016 1.783060292135E-005 -1.032719120412E+000 # Dipole moment [system] +kicky 62.80000 1.807436713924E-016 -8.437069491261E-006 -1.032719123312E+000 # Dipole moment [system] +kicky 63.00000 1.292701156283E-016 -4.679905103241E-005 -1.032719126729E+000 # Dipole moment [system] +kicky 63.20000 4.299015376836E-017 -9.203003645790E-005 -1.032719130452E+000 # Dipole moment [system] +kicky 63.40000 -1.034229077516E-016 -1.431096020487E-004 -1.032719133913E+000 # Dipole moment [system] +kicky 63.60000 -2.111240338519E-016 -1.953128678342E-004 -1.032719136757E+000 # Dipole moment [system] +kicky 63.80000 -2.973819547104E-016 -2.398003453840E-004 -1.032719138886E+000 # Dipole moment [system] +kicky 64.00000 -3.815526700493E-016 -2.731411070492E-004 -1.032719140023E+000 # Dipole moment [system] +kicky 64.20000 -4.225320312355E-016 -2.932895704946E-004 -1.032719140094E+000 # Dipole moment [system] +kicky 64.40000 -4.035766393356E-016 -2.944377655303E-004 -1.032719139315E+000 # Dipole moment [system] +kicky 64.60000 -3.417766201914E-016 -2.751285001715E-004 -1.032719137722E+000 # Dipole moment [system] +kicky 64.80000 -2.764711621168E-016 -2.389999740741E-004 -1.032719135393E+000 # Dipole moment [system] +kicky 65.00000 -1.690851144480E-016 -1.871846986571E-004 -1.032719132528E+000 # Dipole moment [system] +kicky 65.20000 -2.520542074679E-017 -1.215541186783E-004 -1.032719129158E+000 # Dipole moment [system] +kicky 65.40000 5.326674341911E-017 -4.907212167520E-005 -1.032719125408E+000 # Dipole moment [system] +kicky 65.60000 1.233548437434E-016 2.435506486103E-005 -1.032719121461E+000 # Dipole moment [system] +kicky 65.80000 2.086213818823E-016 9.609056138725E-005 -1.032719117337E+000 # Dipole moment [system] +kicky 66.00000 1.901730476832E-016 1.614035121682E-004 -1.032719113257E+000 # Dipole moment [system] +kicky 66.20000 1.375064032941E-016 2.147900455217E-004 -1.032719109426E+000 # Dipole moment [system] +kicky 66.40000 ### Checks passed ### +kicky 66.40000 ### Estimated time remaining: 14 second(s) ### +kicky 66.40000 1.064947250860E-016 2.554356330801E-004 -1.032719105779E+000 # Dipole moment [system] +kicky 66.60000 2.663290917336E-018 2.840387079576E-004 -1.032719102473E+000 # Dipole moment [system] +kicky 66.80000 -1.143371738128E-016 2.986134691688E-004 -1.032719099662E+000 # Dipole moment [system] +kicky 67.00000 -1.806973294523E-016 2.997226132082E-004 -1.032719097184E+000 # Dipole moment [system] +kicky 67.20000 -2.478644366002E-016 2.919475214270E-004 -1.032719095072E+000 # Dipole moment [system] +kicky 67.40000 -2.965916587452E-016 2.765929902396E-004 -1.032719093446E+000 # Dipole moment [system] +kicky 67.60000 -2.912695756532E-016 2.535665948175E-004 -1.032719092202E+000 # Dipole moment [system] +kicky 67.80000 -2.369304352779E-016 2.277085969122E-004 -1.032719091365E+000 # Dipole moment [system] +kicky 68.00000 -1.674904619362E-016 2.023191683310E-004 -1.032719091038E+000 # Dipole moment [system] +kicky 68.20000 -9.383212754204E-017 1.760685247943E-004 -1.032719091221E+000 # Dipole moment [system] +kicky 68.40000 2.825234257244E-017 1.516802152839E-004 -1.032719091954E+000 # Dipole moment [system] +kicky 68.60000 1.313146692023E-016 1.334868843249E-004 -1.032719093253E+000 # Dipole moment [system] +kicky 68.80000 1.693511027520E-016 1.199820188732E-004 -1.032719095123E+000 # Dipole moment [system] +kicky 69.00000 2.354681503358E-016 1.109787892617E-004 -1.032719097620E+000 # Dipole moment [system] +kicky 69.20000 2.654678033662E-016 1.103128210319E-004 -1.032719100624E+000 # Dipole moment [system] +kicky 69.40000 2.028484284379E-016 1.169026747373E-004 -1.032719103998E+000 # Dipole moment [system] +kicky 69.60000 1.693575708789E-016 1.274403893969E-004 -1.032719107800E+000 # Dipole moment [system] +kicky 69.80000 1.284858327936E-016 1.430226024963E-004 -1.032719111826E+000 # Dipole moment [system] +kicky 70.00000 2.872194202158E-017 1.626072918418E-004 -1.032719115775E+000 # Dipole moment [system] +kicky 70.20000 -2.407943921284E-017 1.807536886856E-004 -1.032719119712E+000 # Dipole moment [system] +kicky 70.40000 -3.903945786721E-017 1.951199332389E-004 -1.032719123531E+000 # Dipole moment [system] +kicky 70.60000 -5.873370449284E-017 2.050241873005E-004 -1.032719126879E+000 # Dipole moment [system] +kicky 70.80000 -3.930681118202E-017 2.061248652521E-004 -1.032719129853E+000 # Dipole moment [system] +kicky 71.00000 2.662976577982E-017 1.950597598720E-004 -1.032719132546E+000 # Dipole moment [system] +kicky 71.20000 1.129696968149E-016 1.729842004412E-004 -1.032719134650E+000 # Dipole moment [system] +kicky 71.40000 1.852099313978E-016 1.403401777885E-004 -1.032719136237E+000 # Dipole moment [system] +kicky 71.60000 2.643584519188E-016 9.609805709774E-005 -1.032719137541E+000 # Dipole moment [system] +kicky 71.80000 3.601521990483E-016 4.351207977501E-005 -1.032719138384E+000 # Dipole moment [system] +kicky 72.00000 3.802854931502E-016 -1.190088678214E-005 -1.032719138811E+000 # Dipole moment [system] +kicky 72.20000 3.616824963598E-016 -6.822071787583E-005 -1.032719139049E+000 # Dipole moment [system] +kicky 72.40000 3.612674275232E-016 -1.227850253759E-004 -1.032719139014E+000 # Dipole moment [system] +kicky 72.60000 2.715332681338E-016 -1.691463063070E-004 -1.032719138679E+000 # Dipole moment [system] +kicky 72.80000 1.419626087878E-016 -2.048410701553E-004 -1.032719138052E+000 # Dipole moment [system] +kicky 73.00000 6.167740295623E-017 -2.311311982506E-004 -1.032719137016E+000 # Dipole moment [system] +kicky 73.20000 -6.277996097726E-017 -2.453866977001E-004 -1.032719135505E+000 # Dipole moment [system] +kicky 73.40000 -1.938925656953E-016 -2.465594065028E-004 -1.032719133385E+000 # Dipole moment [system] +kicky 73.60000 -2.476683451536E-016 -2.397592517075E-004 -1.032719130659E+000 # Dipole moment [system] +kicky 73.80000 -2.874135172409E-016 -2.270796821954E-004 -1.032719127561E+000 # Dipole moment [system] +kicky 74.00000 -3.102191470110E-016 -2.080181792718E-004 -1.032719124102E+000 # Dipole moment [system] +kicky 74.20000 -2.749272548510E-016 -1.875956910465E-004 -1.032719120505E+000 # Dipole moment [system] +kicky 74.40000 -2.020838223508E-016 -1.697529495306E-004 -1.032719117336E+000 # Dipole moment [system] +kicky 74.60000 -1.233665010674E-016 -1.526865590685E-004 -1.032719114672E+000 # Dipole moment [system] +kicky 74.80000 -5.220764826278E-017 -1.375527771454E-004 -1.032719112563E+000 # Dipole moment [system] +kicky 75.00000 4.670414715645E-017 -1.272525494677E-004 -1.032719111420E+000 # Dipole moment [system] +kicky 75.20000 1.306558668268E-016 -1.189906180014E-004 -1.032719111076E+000 # Dipole moment [system] +kicky 75.40000 1.454860732723E-016 -1.100325943681E-004 -1.032719111157E+000 # Dipole moment [system] +kicky 75.60000 1.819316271416E-016 -1.017117728342E-004 -1.032719111766E+000 # Dipole moment [system] +kicky 75.80000 2.110420297152E-016 -9.259248219096E-005 -1.032719112661E+000 # Dipole moment [system] +kicky 76.00000 1.581759102143E-016 -7.897860803951E-005 -1.032719113417E+000 # Dipole moment [system] +kicky 76.20000 1.412940729703E-016 -6.127101623558E-005 -1.032719114120E+000 # Dipole moment [system] +kicky 76.40000 1.513779782516E-016 -4.081977738088E-005 -1.032719114763E+000 # Dipole moment [system] +kicky 76.60000 1.078263086130E-016 -1.560948021435E-005 -1.032719115159E+000 # Dipole moment [system] +kicky 76.80000 1.086082832395E-016 1.485150014646E-005 -1.032719115441E+000 # Dipole moment [system] +kicky 77.00000 1.556641180308E-016 4.749131739313E-005 -1.032719115707E+000 # Dipole moment [system] +kicky 77.20000 1.777232000672E-016 8.176323472216E-005 -1.032719115890E+000 # Dipole moment [system] +kicky 77.40000 2.154516718653E-016 1.191315289054E-004 -1.032719116003E+000 # Dipole moment [system] +kicky 77.60000 2.756585563617E-016 1.568456733596E-004 -1.032719116007E+000 # Dipole moment [system] +kicky 77.80000 3.211249864181E-016 1.919135696037E-004 -1.032719115915E+000 # Dipole moment [system] +kicky 78.00000 3.292229793953E-016 2.258154170187E-004 -1.032719115757E+000 # Dipole moment [system] +kicky 78.20000 3.155378093877E-016 2.573573250990E-004 -1.032719115425E+000 # Dipole moment [system] +kicky 78.40000 3.014479939835E-016 2.819125494424E-004 -1.032719115123E+000 # Dipole moment [system] +kicky 78.60000 2.206717861570E-016 2.997958370672E-004 -1.032719115126E+000 # Dipole moment [system] +kicky 78.80000 9.927295555576E-017 3.120109074122E-004 -1.032719115337E+000 # Dipole moment [system] +kicky 79.00000 1.876784616152E-017 3.145069003881E-004 -1.032719115953E+000 # Dipole moment [system] +kicky 79.20000 -1.069684259408E-016 3.067334707211E-004 -1.032719117265E+000 # Dipole moment [system] +kicky 79.40000 -2.543492855518E-016 2.924538683097E-004 -1.032719118946E+000 # Dipole moment [system] +kicky 79.60000 -3.128512636503E-016 2.710033202878E-004 -1.032719120788E+000 # Dipole moment [system] +kicky 79.80000 -3.713169726071E-016 2.422376092564E-004 -1.032719122841E+000 # Dipole moment [system] +kicky 80.00000 -4.284735038284E-016 2.118734403309E-004 -1.032719124567E+000 # Dipole moment [system] +kicky 80.20000 -3.904618895754E-016 1.831309367693E-004 -1.032719125500E+000 # Dipole moment [system] +kicky 80.40000 -3.309308227803E-016 1.561444197014E-004 -1.032719125687E+000 # Dipole moment [system] +kicky 80.60000 -2.760110042610E-016 1.352065785926E-004 -1.032719124884E+000 # Dipole moment [system] +kicky 80.80000 -1.795099050576E-016 1.242285725237E-004 -1.032719122876E+000 # Dipole moment [system] +kicky 81.00000 -7.440987060158E-017 1.217725028623E-004 -1.032719119983E+000 # Dipole moment [system] +kicky 81.20000 4.350591087285E-018 1.269571643035E-004 -1.032719116476E+000 # Dipole moment [system] +kicky 81.40000 5.064561989474E-017 1.404893214067E-004 -1.032719112514E+000 # Dipole moment [system] +kicky 81.60000 9.307923004682E-017 1.587900768576E-004 -1.032719108531E+000 # Dipole moment [system] +kicky 81.80000 1.136117519108E-016 1.759931915286E-004 -1.032719105017E+000 # Dipole moment [system] +kicky 82.00000 6.334863309949E-017 1.893330997576E-004 -1.032719102281E+000 # Dipole moment [system] +kicky 82.20000 2.702676639799E-017 1.959792660637E-004 -1.032719100558E+000 # Dipole moment [system] +kicky 82.40000 1.233063696986E-017 1.901565212522E-004 -1.032719100121E+000 # Dipole moment [system] +kicky 82.60000 -6.303636331944E-017 1.691025948214E-004 -1.032719101120E+000 # Dipole moment [system] +kicky 82.80000 -9.457578667694E-017 1.345184173788E-004 -1.032719103411E+000 # Dipole moment [system] +kicky 83.00000 -6.113044266070E-017 8.607899767344E-005 -1.032719106770E+000 # Dipole moment [system] +kicky 83.20000 -6.604467304415E-017 2.383025939683E-005 -1.032719111032E+000 # Dipole moment [system] +kicky 83.40000 -2.940385539635E-017 -4.605727601216E-005 -1.032719115805E+000 # Dipole moment [system] +kicky 83.60000 6.828546692323E-017 -1.180429360000E-004 -1.032719120573E+000 # Dipole moment [system] +kicky 83.80000 1.304967982563E-016 -1.903560422974E-004 -1.032719125112E+000 # Dipole moment [system] +kicky 84.00000 1.891974153738E-016 -2.570154334616E-004 -1.032719129192E+000 # Dipole moment [system] +kicky 84.20000 2.602362101501E-016 -3.109901835474E-004 -1.032719132342E+000 # Dipole moment [system] +kicky 84.40000 2.943710099872E-016 -3.517898093426E-004 -1.032719134485E+000 # Dipole moment [system] +kicky 84.60000 2.797322498488E-016 -3.783244376113E-004 -1.032719135678E+000 # Dipole moment [system] +kicky 84.80000 2.337854099870E-016 -3.864367139729E-004 -1.032719135611E+000 # Dipole moment [system] +kicky 85.00000 1.824114926248E-016 -3.777955912114E-004 -1.032719134355E+000 # Dipole moment [system] +kicky 85.20000 8.393926988825E-017 -3.565534254010E-004 -1.032719132248E+000 # Dipole moment [system] +kicky 85.40000 -4.757395040530E-017 -3.223945124689E-004 -1.032719129193E+000 # Dipole moment [system] +kicky 85.60000 -1.199327969131E-016 -2.772697405990E-004 -1.032719125442E+000 # Dipole moment [system] +kicky 85.80000 -1.965783624657E-016 -2.271898707800E-004 -1.032719121608E+000 # Dipole moment [system] +kicky 86.00000 -2.847091573919E-016 -1.743470872674E-004 -1.032719117795E+000 # Dipole moment [system] +kicky 86.20000 -2.671304065449E-016 -1.193067146974E-004 -1.032719114244E+000 # Dipole moment [system] +kicky 86.40000 -2.219311939682E-016 -6.657197414667E-005 -1.032719111527E+000 # Dipole moment [system] +kicky 86.60000 -1.884368468055E-016 -1.957163952929E-005 -1.032719109682E+000 # Dipole moment [system] +kicky 86.80000 -6.887187735544E-017 2.210798299979E-005 -1.032719108631E+000 # Dipole moment [system] +kicky 87.00000 6.495268895193E-017 5.694480197279E-005 -1.032719108555E+000 # Dipole moment [system] +kicky 87.20000 1.566330953578E-016 8.148510702785E-005 -1.032719109293E+000 # Dipole moment [system] +kicky 87.40000 2.615508716352E-016 9.612461206570E-005 -1.032719110518E+000 # Dipole moment [system] +kicky 87.60000 3.468849883328E-016 1.027861960677E-004 -1.032719112097E+000 # Dipole moment [system] +kicky 87.80000 3.728280042345E-016 1.001288903327E-004 -1.032719113887E+000 # Dipole moment [system] +kicky 88.00000 3.490584056889E-016 8.863555909010E-005 -1.032719115731E+000 # Dipole moment [system] +kicky 88.20000 3.021242464368E-016 7.342044656167E-005 -1.032719117460E+000 # Dipole moment [system] +kicky 88.40000 2.326501811200E-016 5.698482621606E-005 -1.032719119068E+000 # Dipole moment [system] +kicky 88.60000 ### Checks passed ### +kicky 88.60000 ### Estimated time remaining: 12 second(s) ### +kicky 88.60000 1.044413846315E-016 4.003260402010E-005 -1.032719120720E+000 # Dipole moment [system] +kicky 88.80000 -9.589326198380E-018 2.845055100829E-005 -1.032719122308E+000 # Dipole moment [system] +kicky 89.00000 -7.335677494967E-017 2.724376530344E-005 -1.032719123762E+000 # Dipole moment [system] +kicky 89.20000 -1.699299737335E-016 3.581090219827E-005 -1.032719125348E+000 # Dipole moment [system] +kicky 89.40000 -2.188491584930E-016 5.633409152002E-005 -1.032719126869E+000 # Dipole moment [system] +kicky 89.60000 -1.720418828956E-016 9.230793801986E-005 -1.032719127903E+000 # Dipole moment [system] +kicky 89.80000 -1.463028742997E-016 1.400404754657E-004 -1.032719128620E+000 # Dipole moment [system] +kicky 90.00000 -8.789604903665E-017 1.952246410233E-004 -1.032719128856E+000 # Dipole moment [system] +kicky 90.20000 4.548389766062E-017 2.572806419436E-004 -1.032719128074E+000 # Dipole moment [system] +kicky 90.40000 1.418215908626E-016 3.206877122734E-004 -1.032719126547E+000 # Dipole moment [system] +kicky 90.60000 2.195524472033E-016 3.771745910810E-004 -1.032719124562E+000 # Dipole moment [system] +kicky 90.80000 3.125366907508E-016 4.239036995976E-004 -1.032719121896E+000 # Dipole moment [system] +kicky 91.00000 3.620760205813E-016 4.579292629582E-004 -1.032719118937E+000 # Dipole moment [system] +kicky 91.20000 3.612464866899E-016 4.732409369646E-004 -1.032719116278E+000 # Dipole moment [system] +kicky 91.40000 3.343051412503E-016 4.686189152989E-004 -1.032719113872E+000 # Dipole moment [system] +kicky 91.60000 3.019316276857E-016 4.467945696232E-004 -1.032719111795E+000 # Dipole moment [system] +kicky 91.80000 2.393591742030E-016 4.081222347583E-004 -1.032719110358E+000 # Dipole moment [system] +kicky 92.00000 1.481198148594E-016 3.542671976146E-004 -1.032719109423E+000 # Dipole moment [system] +kicky 92.20000 1.141347989669E-016 2.916079196354E-004 -1.032719108733E+000 # Dipole moment [system] +kicky 92.40000 9.364884987274E-017 2.253530672205E-004 -1.032719108260E+000 # Dipole moment [system] +kicky 92.60000 4.912608971823E-017 1.577007397724E-004 -1.032719108014E+000 # Dipole moment [system] +kicky 92.80000 9.187321455079E-017 9.326817708892E-005 -1.032719107916E+000 # Dipole moment [system] +kicky 93.00000 1.636298827970E-016 3.746981571089E-005 -1.032719107831E+000 # Dipole moment [system] +kicky 93.20000 1.911172741147E-016 -9.376809794361E-006 -1.032719107880E+000 # Dipole moment [system] +kicky 93.40000 2.746149176896E-016 -4.787444730643E-005 -1.032719108191E+000 # Dipole moment [system] +kicky 93.60000 3.632544388465E-016 -7.543591810319E-005 -1.032719108503E+000 # Dipole moment [system] +kicky 93.80000 3.790034449871E-016 -9.305748378518E-005 -1.032719108739E+000 # Dipole moment [system] +kicky 94.00000 3.917410082180E-016 -1.053851393146E-004 -1.032719109079E+000 # Dipole moment [system] +kicky 94.20000 3.858113393786E-016 -1.125799311820E-004 -1.032719109221E+000 # Dipole moment [system] +kicky 94.40000 3.168616864009E-016 -1.146153689166E-004 -1.032719108957E+000 # Dipole moment [system] +kicky 94.60000 2.132645229880E-016 -1.165737224675E-004 -1.032719108587E+000 # Dipole moment [system] +kicky 94.80000 1.032212083787E-016 -1.201768799411E-004 -1.032719108109E+000 # Dipole moment [system] +kicky 95.00000 -6.578041970925E-018 -1.233667655574E-004 -1.032719107465E+000 # Dipole moment [system] +kicky 95.20000 -1.415629626583E-016 -1.289894823518E-004 -1.032719107089E+000 # Dipole moment [system] +kicky 95.40000 -2.498317889391E-016 -1.395712806879E-004 -1.032719107272E+000 # Dipole moment [system] +kicky 95.60000 -2.847669104673E-016 -1.520601568953E-004 -1.032719108044E+000 # Dipole moment [system] +kicky 95.80000 -3.301183660594E-016 -1.662010258748E-004 -1.032719109645E+000 # Dipole moment [system] +kicky 96.00000 -3.411563469203E-016 -1.844202622161E-004 -1.032719112239E+000 # Dipole moment [system] +kicky 96.20000 -2.534105255293E-016 -2.040488643291E-004 -1.032719115661E+000 # Dipole moment [system] +kicky 96.40000 -1.880934052462E-016 -2.219896716593E-004 -1.032719119717E+000 # Dipole moment [system] +kicky 96.60000 -1.235309457909E-016 -2.391968343990E-004 -1.032719124198E+000 # Dipole moment [system] +kicky 96.80000 7.724055562126E-018 -2.541470344961E-004 -1.032719128740E+000 # Dipole moment [system] +kicky 97.00000 9.314047274147E-017 -2.624408496845E-004 -1.032719132916E+000 # Dipole moment [system] +kicky 97.20000 1.360958986783E-016 -2.631603443305E-004 -1.032719136390E+000 # Dipole moment [system] +kicky 97.40000 1.977635299218E-016 -2.567085614371E-004 -1.032719138905E+000 # Dipole moment [system] +kicky 97.60000 2.200297877274E-016 -2.404321863694E-004 -1.032719140241E+000 # Dipole moment [system] +kicky 97.80000 1.971597934363E-016 -2.130256287096E-004 -1.032719140263E+000 # Dipole moment [system] +kicky 98.00000 1.677591225989E-016 -1.774292987668E-004 -1.032719138984E+000 # Dipole moment [system] +kicky 98.20000 1.450065110357E-016 -1.353431057526E-004 -1.032719136606E+000 # Dipole moment [system] +kicky 98.40000 1.137225733009E-016 -8.667660092024E-005 -1.032719133325E+000 # Dipole moment [system] +kicky 98.60000 6.703243275791E-017 -3.558475635700E-005 -1.032719129363E+000 # Dipole moment [system] +kicky 98.80000 7.335414330538E-017 1.264519878428E-005 -1.032719125201E+000 # Dipole moment [system] +kicky 99.00000 1.044034655978E-016 5.743313054505E-005 -1.032719121194E+000 # Dipole moment [system] +kicky 99.20000 9.784456462054E-017 9.698214372428E-005 -1.032719117462E+000 # Dipole moment [system] +kicky 99.40000 1.482587885058E-016 1.264268518672E-004 -1.032719114320E+000 # Dipole moment [system] +kicky 99.60000 2.225847281144E-016 1.463480204130E-004 -1.032719111963E+000 # Dipole moment [system] +kicky 99.80000 2.228406581355E-016 1.599522008155E-004 -1.032719110231E+000 # Dipole moment [system] +kicky 100.00000 2.460840323304E-016 1.660581208552E-004 -1.032719109108E+000 # Dipole moment [system] +kicky 100.20000 2.750302908840E-016 1.663569380907E-004 -1.032719108591E+000 # Dipole moment [system] +kicky 100.40000 2.173243986227E-016 1.673202385006E-004 -1.032719108436E+000 # Dipole moment [system] +kicky 100.60000 1.535649202797E-016 1.707135868967E-004 -1.032719108474E+000 # Dipole moment [system] +kicky 100.80000 9.583759386746E-017 1.766340781342E-004 -1.032719108568E+000 # Dipole moment [system] +kicky 101.00000 -7.456107556416E-018 1.897542039465E-004 -1.032719108559E+000 # Dipole moment [system] +kicky 101.20000 -1.151129011206E-016 2.115907716249E-004 -1.032719108334E+000 # Dipole moment [system] +kicky 101.40000 -1.951602517623E-016 2.386215143502E-004 -1.032719107692E+000 # Dipole moment [system] +kicky 101.60000 -2.483150538749E-016 2.703163380332E-004 -1.032719106629E+000 # Dipole moment [system] +kicky 101.80000 -2.946533652903E-016 3.063989546592E-004 -1.032719105272E+000 # Dipole moment [system] +kicky 102.00000 -3.070207878239E-016 3.415449800809E-004 -1.032719103482E+000 # Dipole moment [system] +kicky 102.20000 -2.441678077764E-016 3.714040847317E-004 -1.032719101414E+000 # Dipole moment [system] +kicky 102.40000 -1.883383157376E-016 3.952481233539E-004 -1.032719099565E+000 # Dipole moment [system] +kicky 102.60000 -1.332734679748E-016 4.101558228384E-004 -1.032719097994E+000 # Dipole moment [system] +kicky 102.80000 -7.021232895036E-018 4.120036878040E-004 -1.032719096844E+000 # Dipole moment [system] +kicky 103.00000 7.733829518427E-017 4.011273850759E-004 -1.032719096715E+000 # Dipole moment [system] +kicky 103.20000 1.100420679873E-016 3.792394677738E-004 -1.032719097670E+000 # Dipole moment [system] +kicky 103.40000 1.835851901455E-016 3.450675722141E-004 -1.032719099487E+000 # Dipole moment [system] +kicky 103.60000 2.017338499253E-016 2.994263388076E-004 -1.032719102430E+000 # Dipole moment [system] +kicky 103.80000 1.525963614258E-016 2.470820164829E-004 -1.032719106382E+000 # Dipole moment [system] +kicky 104.00000 1.286206729411E-016 1.896709430522E-004 -1.032719110712E+000 # Dipole moment [system] +kicky 104.20000 8.371815225320E-017 1.270538730987E-004 -1.032719115237E+000 # Dipole moment [system] +kicky 104.40000 8.087210532467E-018 6.396063067787E-005 -1.032719119777E+000 # Dipole moment [system] +kicky 104.60000 -4.122358133624E-017 4.130288408698E-006 -1.032719123764E+000 # Dipole moment [system] +kicky 104.80000 -5.692141834600E-017 -5.351866946872E-005 -1.032719126926E+000 # Dipole moment [system] +kicky 105.00000 -5.305497223736E-017 -1.062609721793E-004 -1.032719129277E+000 # Dipole moment [system] +kicky 105.20000 -3.968769924996E-017 -1.491279061703E-004 -1.032719130750E+000 # Dipole moment [system] +kicky 105.40000 2.860299551407E-017 -1.830575415168E-004 -1.032719131287E+000 # Dipole moment [system] +kicky 105.60000 1.331918163595E-016 -2.082240916008E-004 -1.032719131030E+000 # Dipole moment [system] +kicky 105.80000 1.953299659115E-016 -2.203822445028E-004 -1.032719130295E+000 # Dipole moment [system] +kicky 106.00000 2.845275534607E-016 -2.202343080082E-004 -1.032719129197E+000 # Dipole moment [system] +kicky 106.20000 3.927087826432E-016 -2.114830049621E-004 -1.032719127721E+000 # Dipole moment [system] +kicky 106.40000 4.064292321474E-016 -1.933406491960E-004 -1.032719126212E+000 # Dipole moment [system] +kicky 106.60000 4.093665080859E-016 -1.671248024629E-004 -1.032719124912E+000 # Dipole moment [system] +kicky 106.80000 4.208013114192E-016 -1.392284761287E-004 -1.032719123681E+000 # Dipole moment [system] +kicky 107.00000 3.385489240795E-016 -1.129388639638E-004 -1.032719122753E+000 # Dipole moment [system] +kicky 107.20000 2.418951994320E-016 -8.965867734912E-005 -1.032719122467E+000 # Dipole moment [system] +kicky 107.40000 1.737308702399E-016 -7.470275768598E-005 -1.032719122715E+000 # Dipole moment [system] +kicky 107.60000 7.244525252597E-017 -7.216751095245E-005 -1.032719123532E+000 # Dipole moment [system] +kicky 107.80000 -1.823983754542E-017 -8.118686356912E-005 -1.032719125104E+000 # Dipole moment [system] +kicky 108.00000 -5.853814737075E-017 -1.014273742727E-004 -1.032719127252E+000 # Dipole moment [system] +kicky 108.20000 -6.305341862755E-017 -1.335132641025E-004 -1.032719129731E+000 # Dipole moment [system] +kicky 108.40000 -4.865022067891E-017 -1.733642858315E-004 -1.032719132393E+000 # Dipole moment [system] +kicky 108.60000 -5.171850049645E-018 -2.144549660934E-004 -1.032719134945E+000 # Dipole moment [system] +kicky 108.80000 9.800251017160E-017 -2.533876193532E-004 -1.032719137138E+000 # Dipole moment [system] +kicky 109.00000 1.887593691555E-016 -2.860094468873E-004 -1.032719138796E+000 # Dipole moment [system] +kicky 109.20000 2.447917996293E-016 -3.047410964915E-004 -1.032719139707E+000 # Dipole moment [system] +kicky 109.40000 3.416552423076E-016 -3.059125044875E-004 -1.032719139842E+000 # Dipole moment [system] +kicky 109.60000 3.883873055144E-016 -2.900721625282E-004 -1.032719139255E+000 # Dipole moment [system] +kicky 109.80000 3.489969802854E-016 -2.548845800286E-004 -1.032719137818E+000 # Dipole moment [system] +kicky 110.00000 3.348182484685E-016 -1.998689349721E-004 -1.032719135611E+000 # Dipole moment [system] +kicky 110.20000 2.765646180905E-016 -1.312751106501E-004 -1.032719132902E+000 # Dipole moment [system] +kicky 110.40000 1.422577083699E-016 -5.348768367529E-005 -1.032719129662E+000 # Dipole moment [system] +kicky 110.60000 4.648122693213E-017 3.151983975061E-005 -1.032719125947E+000 # Dipole moment [system] +kicky 110.80000 ### Checks passed ### +kicky 110.80000 ### Estimated time remaining: 10 second(s) ### +kicky 110.80000 -4.097194428053E-017 1.162267794932E-004 -1.032719122143E+000 # Dipole moment [system] +kicky 111.00000 -1.459178800659E-016 1.935725025447E-004 -1.032719118331E+000 # Dipole moment [system] +kicky 111.20000 -1.988282158232E-016 2.624936034162E-004 -1.032719114381E+000 # Dipole moment [system] +kicky 111.40000 -1.974004926109E-016 3.197012999305E-004 -1.032719110476E+000 # Dipole moment [system] +kicky 111.60000 -1.648618993631E-016 3.603023438057E-004 -1.032719106701E+000 # Dipole moment [system] +kicky 111.80000 -1.101261107344E-016 3.856693210805E-004 -1.032719102801E+000 # Dipole moment [system] +kicky 112.00000 -8.666646453755E-018 3.981722189931E-004 -1.032719098718E+000 # Dipole moment [system] +kicky 112.20000 1.272895996195E-016 3.966694646941E-004 -1.032719094665E+000 # Dipole moment [system] +kicky 112.40000 2.165611905800E-016 3.832745148605E-004 -1.032719090718E+000 # Dipole moment [system] +kicky 112.60000 3.046512346967E-016 3.630760458294E-004 -1.032719086940E+000 # Dipole moment [system] +kicky 112.80000 4.093011122482E-016 3.375498347634E-004 -1.032719083754E+000 # Dipole moment [system] +kicky 113.00000 4.161075480973E-016 3.074229474276E-004 -1.032719081675E+000 # Dipole moment [system] +kicky 113.20000 3.893079601595E-016 2.768423632602E-004 -1.032719080816E+000 # Dipole moment [system] +kicky 113.40000 3.837785528337E-016 2.486020395857E-004 -1.032719081253E+000 # Dipole moment [system] +kicky 113.60000 2.939971552623E-016 2.220066720556E-004 -1.032719083376E+000 # Dipole moment [system] +kicky 113.80000 1.839441101408E-016 1.984193560674E-004 -1.032719087026E+000 # Dipole moment [system] +kicky 114.00000 1.246155771169E-016 1.810289708087E-004 -1.032719091548E+000 # Dipole moment [system] +kicky 114.20000 4.317444580076E-017 1.689686300345E-004 -1.032719096848E+000 # Dipole moment [system] +kicky 114.40000 -2.784790311524E-017 1.604228012777E-004 -1.032719102705E+000 # Dipole moment [system] +kicky 114.60000 -3.862776676272E-017 1.574435690661E-004 -1.032719108212E+000 # Dipole moment [system] +kicky 114.80000 -1.987369675623E-017 1.596387718198E-004 -1.032719113150E+000 # Dipole moment [system] +kicky 115.00000 1.117105632238E-017 1.624629982789E-004 -1.032719117791E+000 # Dipole moment [system] +kicky 115.20000 5.905472802834E-017 1.652801901299E-004 -1.032719121707E+000 # Dipole moment [system] +kicky 115.40000 1.437538721099E-016 1.683551629582E-004 -1.032719124799E+000 # Dipole moment [system] +kicky 115.60000 2.107989885772E-016 1.664645614531E-004 -1.032719127702E+000 # Dipole moment [system] +kicky 115.80000 2.242696571042E-016 1.567457398165E-004 -1.032719130466E+000 # Dipole moment [system] +kicky 116.00000 2.606652508859E-016 1.409622773042E-004 -1.032719132876E+000 # Dipole moment [system] +kicky 116.20000 2.610969818252E-016 1.167152348254E-004 -1.032719135282E+000 # Dipole moment [system] +kicky 116.40000 1.706165327513E-016 8.145371119217E-005 -1.032719137836E+000 # Dipole moment [system] +kicky 116.60000 1.081031327696E-016 3.911237989115E-005 -1.032719140185E+000 # Dipole moment [system] +kicky 116.80000 3.541186901814E-017 -7.754652381658E-006 -1.032719142228E+000 # Dipole moment [system] +kicky 117.00000 -1.050644053043E-016 -5.959586775893E-005 -1.032719144174E+000 # Dipole moment [system] +kicky 117.20000 -1.937042745839E-016 -1.118939595350E-004 -1.032719145959E+000 # Dipole moment [system] +kicky 117.40000 -2.451461638585E-016 -1.590567875933E-004 -1.032719147306E+000 # Dipole moment [system] +kicky 117.60000 -3.131398524424E-016 -2.003968176130E-004 -1.032719148373E+000 # Dipole moment [system] +kicky 117.80000 -3.269544836104E-016 -2.342469778100E-004 -1.032719149418E+000 # Dipole moment [system] +kicky 118.00000 -2.863844132558E-016 -2.565039367993E-004 -1.032719150026E+000 # Dipole moment [system] +kicky 118.20000 -2.315686855669E-016 -2.672914488108E-004 -1.032719149921E+000 # Dipole moment [system] +kicky 118.40000 -1.665609435478E-016 -2.694480310564E-004 -1.032719149384E+000 # Dipole moment [system] +kicky 118.60000 -7.853046549149E-017 -2.630481180554E-004 -1.032719147993E+000 # Dipole moment [system] +kicky 118.80000 2.621332170102E-017 -2.488921711604E-004 -1.032719145187E+000 # Dipole moment [system] +kicky 119.00000 7.987633152745E-017 -2.317609403713E-004 -1.032719141389E+000 # Dipole moment [system] +kicky 119.20000 1.125070652789E-016 -2.145838531390E-004 -1.032719136705E+000 # Dipole moment [system] +kicky 119.40000 1.680219575515E-016 -1.967967232185E-004 -1.032719130841E+000 # Dipole moment [system] +kicky 119.60000 1.470859586548E-016 -1.806521990213E-004 -1.032719124455E+000 # Dipole moment [system] +kicky 119.80000 9.272593267293E-017 -1.690480418542E-004 -1.032719118202E+000 # Dipole moment [system] +kicky 120.00000 9.022487520031E-017 -1.593562352405E-004 -1.032719112130E+000 # Dipole moment [system] +kicky 120.20000 3.821236250514E-017 -1.494287683788E-004 -1.032719106762E+000 # Dipole moment [system] +kicky 120.40000 -2.780535002659E-017 -1.410500407305E-004 -1.032719102677E+000 # Dipole moment [system] +kicky 120.60000 -1.681974986812E-017 -1.317807594111E-004 -1.032719099852E+000 # Dipole moment [system] +kicky 120.80000 -1.235898554491E-017 -1.171182547582E-004 -1.032719098259E+000 # Dipole moment [system] +kicky 121.00000 -8.295445849434E-018 -9.847568676714E-005 -1.032719097948E+000 # Dipole moment [system] +kicky 121.20000 5.333885787381E-017 -7.639261376992E-005 -1.032719098736E+000 # Dipole moment [system] +kicky 121.40000 1.259302174011E-016 -4.715718757060E-005 -1.032719100244E+000 # Dipole moment [system] +kicky 121.60000 1.846270273948E-016 -1.205074912892E-005 -1.032719102100E+000 # Dipole moment [system] +kicky 121.80000 2.373711791059E-016 2.521328938071E-005 -1.032719104115E+000 # Dipole moment [system] +kicky 122.00000 2.949923311400E-016 6.610164821021E-005 -1.032719106027E+000 # Dipole moment [system] +kicky 122.20000 3.225020642841E-016 1.103615581990E-004 -1.032719107473E+000 # Dipole moment [system] +kicky 122.40000 2.847042153610E-016 1.533580283447E-004 -1.032719108484E+000 # Dipole moment [system] +kicky 122.60000 2.564033339532E-016 1.943819700400E-004 -1.032719109203E+000 # Dipole moment [system] +kicky 122.80000 2.150054862428E-016 2.344976088921E-004 -1.032719109510E+000 # Dipole moment [system] +kicky 123.00000 9.633735263719E-017 2.703276270200E-004 -1.032719109582E+000 # Dipole moment [system] +kicky 123.20000 1.576358901680E-017 2.993654111235E-004 -1.032719109777E+000 # Dipole moment [system] +kicky 123.40000 -3.189201874880E-017 3.228347650133E-004 -1.032719110088E+000 # Dipole moment [system] +kicky 123.60000 -1.289424834891E-016 3.395719321836E-004 -1.032719110596E+000 # Dipole moment [system] +kicky 123.80000 -1.662628953400E-016 3.463363785506E-004 -1.032719111563E+000 # Dipole moment [system] +kicky 124.00000 -1.411532038699E-016 3.435461155554E-004 -1.032719112938E+000 # Dipole moment [system] +kicky 124.20000 -1.390958215807E-016 3.328069330955E-004 -1.032719114647E+000 # Dipole moment [system] +kicky 124.40000 -9.860093443833E-017 3.125794301966E-004 -1.032719116727E+000 # Dipole moment [system] +kicky 124.60000 -1.512828913309E-017 2.830158971829E-004 -1.032719118988E+000 # Dipole moment [system] +kicky 124.80000 5.101461958250E-017 2.485888243025E-004 -1.032719121269E+000 # Dipole moment [system] +kicky 125.00000 1.010215862821E-016 2.115401240582E-004 -1.032719123476E+000 # Dipole moment [system] +kicky 125.20000 1.463164726736E-016 1.723430406616E-004 -1.032719125296E+000 # Dipole moment [system] +kicky 125.40000 1.835318049190E-016 1.362684577015E-004 -1.032719126579E+000 # Dipole moment [system] +kicky 125.60000 1.665366999319E-016 1.082093292940E-004 -1.032719127334E+000 # Dipole moment [system] +kicky 125.80000 1.172872025690E-016 8.769247461075E-005 -1.032719127270E+000 # Dipole moment [system] +kicky 126.00000 9.934915005317E-017 7.655118568658E-005 -1.032719126283E+000 # Dipole moment [system] +kicky 126.20000 3.789445027312E-017 7.835154424754E-005 -1.032719124638E+000 # Dipole moment [system] +kicky 126.40000 -4.622038315845E-017 8.992516913516E-005 -1.032719122263E+000 # Dipole moment [system] +kicky 126.60000 -4.758761268886E-017 1.070058399625E-004 -1.032719119135E+000 # Dipole moment [system] +kicky 126.80000 -5.579209278911E-017 1.292697448592E-004 -1.032719115829E+000 # Dipole moment [system] +kicky 127.00000 -7.131337240868E-017 1.520385650952E-004 -1.032719112711E+000 # Dipole moment [system] +kicky 127.20000 8.600197799079E-018 1.675555847594E-004 -1.032719109934E+000 # Dipole moment [system] +kicky 127.40000 9.714774465431E-017 1.735023331761E-004 -1.032719108134E+000 # Dipole moment [system] +kicky 127.60000 1.660877943717E-016 1.680242273350E-004 -1.032719107776E+000 # Dipole moment [system] +kicky 127.80000 2.812369336797E-016 1.461167753418E-004 -1.032719108751E+000 # Dipole moment [system] +kicky 128.00000 3.877299362421E-016 1.074198301801E-004 -1.032719111014E+000 # Dipole moment [system] +kicky 128.20000 4.479348170943E-016 5.585232851738E-005 -1.032719114427E+000 # Dipole moment [system] +kicky 128.40000 4.805570751765E-016 -6.987481368390E-006 -1.032719118425E+000 # Dipole moment [system] +kicky 128.60000 4.910926925183E-016 -7.842667531618E-005 -1.032719122314E+000 # Dipole moment [system] +kicky 128.80000 4.598954777069E-016 -1.512043587017E-004 -1.032719125562E+000 # Dipole moment [system] +kicky 129.00000 3.619004903237E-016 -2.192552109254E-004 -1.032719127845E+000 # Dipole moment [system] +kicky 129.20000 2.657959718459E-016 -2.797482145358E-004 -1.032719128824E+000 # Dipole moment [system] +kicky 129.40000 1.806129829457E-016 -3.279992760890E-004 -1.032719128309E+000 # Dipole moment [system] +kicky 129.60000 4.024019287958E-017 -3.587766806409E-004 -1.032719126695E+000 # Dipole moment [system] +kicky 129.80000 -5.506053042729E-017 -3.719613004283E-004 -1.032719124415E+000 # Dipole moment [system] +kicky 130.00000 -8.007531596523E-017 -3.690501563283E-004 -1.032719121572E+000 # Dipole moment [system] +kicky 130.20000 -1.358602122970E-016 -3.487877111179E-004 -1.032719118728E+000 # Dipole moment [system] +kicky 130.40000 -1.356971090492E-016 -3.131355150873E-004 -1.032719116561E+000 # Dipole moment [system] +kicky 130.60000 -5.565485800553E-017 -2.681280926973E-004 -1.032719114958E+000 # Dipole moment [system] +kicky 130.80000 -6.812174773389E-018 -2.158517896109E-004 -1.032719113948E+000 # Dipole moment [system] +kicky 131.00000 5.634551510381E-017 -1.575177673044E-004 -1.032719113930E+000 # Dipole moment [system] +kicky 131.20000 1.526555905697E-016 -9.940614519522E-005 -1.032719114543E+000 # Dipole moment [system] +kicky 131.40000 2.051535838373E-016 -4.505938750787E-005 -1.032719115353E+000 # Dipole moment [system] +kicky 131.60000 2.180822485337E-016 6.463126699483E-006 -1.032719116476E+000 # Dipole moment [system] +kicky 131.80000 2.111560005812E-016 5.162467067406E-005 -1.032719117637E+000 # Dipole moment [system] +kicky 132.00000 1.795644088809E-016 8.653008084133E-005 -1.032719118446E+000 # Dipole moment [system] +kicky 132.20000 9.771407877400E-017 1.133141020715E-004 -1.032719118930E+000 # Dipole moment [system] +kicky 132.40000 -1.683101406363E-017 1.319948717808E-004 -1.032719119051E+000 # Dipole moment [system] +kicky 132.60000 -9.367457670797E-017 1.393756290177E-004 -1.032719118803E+000 # Dipole moment [system] +kicky 132.80000 -1.828356133274E-016 1.375686105823E-004 -1.032719118246E+000 # Dipole moment [system] +kicky 133.00000 ### Checks passed ### +kicky 133.00000 ### Estimated time remaining: 7 second(s) ### +kicky 133.00000 -2.868495491293E-016 1.299711601170E-004 -1.032719117341E+000 # Dipole moment [system] +kicky 133.20000 -2.942454723372E-016 1.157849565395E-004 -1.032719116373E+000 # Dipole moment [system] +kicky 133.40000 -2.765431341940E-016 9.682059454301E-005 -1.032719115470E+000 # Dipole moment [system] +kicky 133.60000 -2.708150949968E-016 7.861220157041E-005 -1.032719114421E+000 # Dipole moment [system] +kicky 133.80000 -1.692539705446E-016 6.339457748984E-005 -1.032719113609E+000 # Dipole moment [system] +kicky 134.00000 -4.796717301552E-017 5.210682258034E-005 -1.032719113344E+000 # Dipole moment [system] +kicky 134.20000 3.224613536927E-017 4.917037558111E-005 -1.032719113321E+000 # Dipole moment [system] +kicky 134.40000 1.471883767229E-016 5.771774260232E-005 -1.032719113792E+000 # Dipole moment [system] +kicky 134.60000 2.487995577139E-016 7.635873638471E-005 -1.032719115112E+000 # Dipole moment [system] +kicky 134.80000 2.858552581450E-016 1.046148263402E-004 -1.032719116948E+000 # Dipole moment [system] +kicky 135.00000 2.926080623319E-016 1.433483595813E-004 -1.032719119186E+000 # Dipole moment [system] +kicky 135.20000 2.751933667574E-016 1.886352809021E-004 -1.032719121902E+000 # Dipole moment [system] +kicky 135.40000 2.205639702795E-016 2.345720761183E-004 -1.032719124741E+000 # Dipole moment [system] +kicky 135.60000 1.159886395369E-016 2.791877272314E-004 -1.032719127367E+000 # Dipole moment [system] +kicky 135.80000 1.738945233894E-017 3.189896068123E-004 -1.032719129595E+000 # Dipole moment [system] +kicky 136.00000 -4.846764024893E-017 3.468485276743E-004 -1.032719131218E+000 # Dipole moment [system] +kicky 136.20000 -1.475901705964E-016 3.606070394080E-004 -1.032719132090E+000 # Dipole moment [system] +kicky 136.40000 -2.070239141067E-016 3.612126449421E-004 -1.032719131944E+000 # Dipole moment [system] +kicky 136.60000 -1.800370900477E-016 3.455915610283E-004 -1.032719130749E+000 # Dipole moment [system] +kicky 136.80000 -1.784377171076E-016 3.137286507660E-004 -1.032719128812E+000 # Dipole moment [system] +kicky 137.00000 -1.460777417206E-016 2.715743885794E-004 -1.032719126011E+000 # Dipole moment [system] +kicky 137.20000 -3.463142509598E-017 2.214950205332E-004 -1.032719122321E+000 # Dipole moment [system] +kicky 137.40000 3.317305386507E-017 1.646700463968E-004 -1.032719118400E+000 # Dipole moment [system] +kicky 137.60000 8.469573517517E-017 1.079594388356E-004 -1.032719114409E+000 # Dipole moment [system] +kicky 137.80000 1.644121350488E-016 5.606615429388E-005 -1.032719110164E+000 # Dipole moment [system] +kicky 138.00000 1.893821294396E-016 8.710822946854E-006 -1.032719106234E+000 # Dipole moment [system] +kicky 138.20000 1.645469653253E-016 -3.114257215593E-005 -1.032719102916E+000 # Dipole moment [system] +kicky 138.40000 1.271269095965E-016 -6.012230342840E-005 -1.032719099818E+000 # Dipole moment [system] +kicky 138.60000 6.856891701489E-017 -8.057468252909E-005 -1.032719097105E+000 # Dipole moment [system] +kicky 138.80000 -2.322841482117E-017 -9.448353808741E-005 -1.032719095080E+000 # Dipole moment [system] +kicky 139.00000 -1.332171496364E-016 -1.008297107449E-004 -1.032719093401E+000 # Dipole moment [system] +kicky 139.20000 -1.988403501037E-016 -1.018003351132E-004 -1.032719092001E+000 # Dipole moment [system] +kicky 139.40000 -2.524030149760E-016 -1.015488321063E-004 -1.032719091181E+000 # Dipole moment [system] +kicky 139.60000 -3.205570151578E-016 -1.005128468347E-004 -1.032719090958E+000 # Dipole moment [system] +kicky 139.80000 -3.019532258898E-016 -9.853329009943E-005 -1.032719091291E+000 # Dipole moment [system] +kicky 140.00000 -2.478708163572E-016 -9.865620169829E-005 -1.032719092312E+000 # Dipole moment [system] +kicky 140.20000 -2.281446069182E-016 -1.021702490963E-004 -1.032719094199E+000 # Dipole moment [system] +kicky 140.40000 -1.375938457258E-016 -1.067849003714E-004 -1.032719096901E+000 # Dipole moment [system] +kicky 140.60000 -2.783055130576E-017 -1.129033316688E-004 -1.032719100109E+000 # Dipole moment [system] +kicky 140.80000 1.547971548945E-017 -1.225429768185E-004 -1.032719103836E+000 # Dipole moment [system] +kicky 141.00000 7.866126431340E-017 -1.330673986712E-004 -1.032719108144E+000 # Dipole moment [system] +kicky 141.20000 1.371845567044E-016 -1.421015251790E-004 -1.032719112500E+000 # Dipole moment [system] +kicky 141.40000 1.289223010714E-016 -1.516103161117E-004 -1.032719116728E+000 # Dipole moment [system] +kicky 141.60000 1.050002104428E-016 -1.600580424763E-004 -1.032719121179E+000 # Dipole moment [system] +kicky 141.80000 8.025336725794E-017 -1.630273592222E-004 -1.032719125494E+000 # Dipole moment [system] +kicky 142.00000 3.946393783375E-017 -1.613327714360E-004 -1.032719129326E+000 # Dipole moment [system] +kicky 142.20000 -1.938528017954E-017 -1.554043145634E-004 -1.032719133077E+000 # Dipole moment [system] +kicky 142.40000 -5.662419070820E-017 -1.408906349644E-004 -1.032719136531E+000 # Dipole moment [system] +kicky 142.60000 -4.363838719948E-017 -1.176169408061E-004 -1.032719139096E+000 # Dipole moment [system] +kicky 142.80000 -4.602591068653E-017 -8.872853223435E-005 -1.032719140913E+000 # Dipole moment [system] +kicky 143.00000 -2.594711027813E-017 -5.287166534796E-005 -1.032719141885E+000 # Dipole moment [system] +kicky 143.20000 7.312124216910E-017 -1.015871760069E-005 -1.032719141481E+000 # Dipole moment [system] +kicky 143.40000 1.374031014850E-016 3.398325297154E-005 -1.032719139832E+000 # Dipole moment [system] +kicky 143.60000 1.880540705369E-016 7.686475472834E-005 -1.032719137259E+000 # Dipole moment [system] +kicky 143.80000 2.969006393961E-016 1.179057496459E-004 -1.032719133791E+000 # Dipole moment [system] +kicky 144.00000 3.452605248009E-016 1.523924710879E-004 -1.032719129847E+000 # Dipole moment [system] +kicky 144.20000 3.409478349035E-016 1.762404987982E-004 -1.032719126068E+000 # Dipole moment [system] +kicky 144.40000 3.604239827062E-016 1.900768747903E-004 -1.032719122840E+000 # Dipole moment [system] +kicky 144.60000 3.274329782435E-016 1.938110806969E-004 -1.032719120477E+000 # Dipole moment [system] +kicky 144.80000 2.433389631774E-016 1.859705047273E-004 -1.032719119162E+000 # Dipole moment [system] +kicky 145.00000 1.687067809631E-016 1.693213831258E-004 -1.032719118904E+000 # Dipole moment [system] +kicky 145.20000 9.234036398475E-017 1.490202367118E-004 -1.032719119534E+000 # Dipole moment [system] +kicky 145.40000 6.451860520871E-018 1.272197964149E-004 -1.032719120524E+000 # Dipole moment [system] +kicky 145.60000 -7.349654609089E-017 1.065160146222E-004 -1.032719121434E+000 # Dipole moment [system] +kicky 145.80000 -1.021418782392E-016 9.299461443120E-005 -1.032719121999E+000 # Dipole moment [system] +kicky 146.00000 -1.022774085127E-016 8.956953342806E-005 -1.032719121564E+000 # Dipole moment [system] +kicky 146.20000 -1.204963030838E-016 9.496861555277E-005 -1.032719119756E+000 # Dipole moment [system] +kicky 146.40000 -7.721713654979E-017 1.107913784518E-004 -1.032719116806E+000 # Dipole moment [system] +kicky 146.60000 -3.279558335154E-018 1.378180831612E-004 -1.032719112580E+000 # Dipole moment [system] +kicky 146.80000 7.256237740317E-018 1.704276018309E-004 -1.032719107165E+000 # Dipole moment [system] +kicky 147.00000 4.885023653022E-017 2.045578976775E-004 -1.032719101370E+000 # Dipole moment [system] +kicky 147.20000 1.034585436097E-016 2.394367551905E-004 -1.032719095615E+000 # Dipole moment [system] +kicky 147.40000 6.956495298266E-017 2.692223480823E-004 -1.032719090276E+000 # Dipole moment [system] +kicky 147.60000 3.861664768387E-017 2.878957835825E-004 -1.032719086226E+000 # Dipole moment [system] +kicky 147.80000 2.065980692712E-017 2.958535309636E-004 -1.032719083839E+000 # Dipole moment [system] +kicky 148.00000 -5.516932680413E-017 2.917707788003E-004 -1.032719083257E+000 # Dipole moment [system] +kicky 148.20000 -1.264298354909E-016 2.719288079886E-004 -1.032719084839E+000 # Dipole moment [system] +kicky 148.40000 -1.629338019168E-016 2.388089440168E-004 -1.032719088372E+000 # Dipole moment [system] +kicky 148.60000 -1.892475717840E-016 1.963432493902E-004 -1.032719093532E+000 # Dipole moment [system] +kicky 148.80000 -2.008261386610E-016 1.442773499146E-004 -1.032719100183E+000 # Dipole moment [system] +kicky 149.00000 -1.719885708909E-016 8.525505489816E-005 -1.032719107634E+000 # Dipole moment [system] +kicky 149.20000 -8.374973397277E-017 2.525662867865E-005 -1.032719115333E+000 # Dipole moment [system] +kicky 149.40000 1.059975699665E-018 -3.373195079790E-005 -1.032719123059E+000 # Dipole moment [system] +kicky 149.60000 8.666590592697E-017 -9.085077838926E-005 -1.032719130052E+000 # Dipole moment [system] +kicky 149.80000 2.303457126108E-016 -1.415924844646E-004 -1.032719135822E+000 # Dipole moment [system] +kicky 150.00000 3.269983714456E-016 -1.829140436409E-004 -1.032719140377E+000 # Dipole moment [system] +kicky 150.20000 3.642016877862E-016 -2.154857118699E-004 -1.032719143243E+000 # Dipole moment [system] +kicky 150.40000 4.325897791624E-016 -2.378867852095E-004 -1.032719144190E+000 # Dipole moment [system] +kicky 150.60000 4.313686767225E-016 -2.469413671083E-004 -1.032719143576E+000 # Dipole moment [system] +kicky 150.80000 3.466755719916E-016 -2.436070200004E-004 -1.032719141433E+000 # Dipole moment [system] +kicky 151.00000 2.843803685118E-016 -2.299903109478E-004 -1.032719137960E+000 # Dipole moment [system] +kicky 151.20000 1.846379541876E-016 -2.046195483884E-004 -1.032719133812E+000 # Dipole moment [system] +kicky 151.40000 3.749522877756E-017 -1.684791256583E-004 -1.032719129343E+000 # Dipole moment [system] +kicky 151.60000 -7.419041372906E-017 -1.270172953139E-004 -1.032719124980E+000 # Dipole moment [system] +kicky 151.80000 -1.612988766678E-016 -8.229624158188E-005 -1.032719121294E+000 # Dipole moment [system] +kicky 152.00000 -2.370674144261E-016 -3.537926972018E-005 -1.032719118480E+000 # Dipole moment [system] +kicky 152.20000 -2.820707378932E-016 7.100755965962E-006 -1.032719116854E+000 # Dipole moment [system] +kicky 152.40000 -2.693847939860E-016 4.042003586006E-005 -1.032719116609E+000 # Dipole moment [system] +kicky 152.60000 -2.180664435883E-016 6.485569508303E-005 -1.032719117392E+000 # Dipole moment [system] +kicky 152.80000 -1.845916993010E-016 7.698576295882E-005 -1.032719119196E+000 # Dipole moment [system] +kicky 153.00000 -1.144952814552E-016 7.317012026608E-005 -1.032719121904E+000 # Dipole moment [system] +kicky 153.20000 -1.825851147283E-017 5.690512701659E-005 -1.032719124698E+000 # Dipole moment [system] +kicky 153.40000 -1.736019801898E-018 3.120063520685E-005 -1.032719127348E+000 # Dipole moment [system] +kicky 153.60000 1.160235656835E-017 -3.717576375165E-006 -1.032719129871E+000 # Dipole moment [system] +kicky 153.80000 3.911192705348E-017 -4.211088294211E-005 -1.032719131549E+000 # Dipole moment [system] +kicky 154.00000 -2.933547166955E-017 -7.645837190667E-005 -1.032719132284E+000 # Dipole moment [system] +kicky 154.20000 -1.098847885363E-016 -1.041487048111E-004 -1.032719132541E+000 # Dipole moment [system] +kicky 154.40000 -1.573721098350E-016 -1.216327737381E-004 -1.032719132012E+000 # Dipole moment [system] +kicky 154.60000 -2.525622600520E-016 -1.230037798686E-004 -1.032719130622E+000 # Dipole moment [system] +kicky 154.80000 -3.356304922277E-016 -1.071858686072E-004 -1.032719128894E+000 # Dipole moment [system] +kicky 155.00000 -3.593221039627E-016 -7.645932156420E-005 -1.032719126743E+000 # Dipole moment [system] +kicky 155.20000 ### Checks passed ### +kicky 155.20000 ### Estimated time remaining: 5 second(s) ### +kicky 155.20000 -3.628199303175E-016 -3.113247112757E-005 -1.032719123925E+000 # Dipole moment [system] +kicky 155.40000 -3.413033274591E-016 2.679002204486E-005 -1.032719120706E+000 # Dipole moment [system] +kicky 155.60000 -2.753905116151E-016 9.073526767607E-005 -1.032719117241E+000 # Dipole moment [system] +kicky 155.80000 -1.591779517092E-016 1.552440375996E-004 -1.032719113492E+000 # Dipole moment [system] +kicky 156.00000 -4.654089463988E-017 2.176585767739E-004 -1.032719109583E+000 # Dipole moment [system] +kicky 156.20000 4.595657231481E-017 2.727073979781E-004 -1.032719105872E+000 # Dipole moment [system] +kicky 156.40000 1.745763865640E-016 3.145613810349E-004 -1.032719102687E+000 # Dipole moment [system] +kicky 156.60000 2.565533787603E-016 3.428500261595E-004 -1.032719100001E+000 # Dipole moment [system] +kicky 156.80000 2.554449625755E-016 3.578035207279E-004 -1.032719097904E+000 # Dipole moment [system] +kicky 157.00000 2.751122257089E-016 3.566816981405E-004 -1.032719096757E+000 # Dipole moment [system] +kicky 157.20000 2.437225034630E-016 3.412215914674E-004 -1.032719096324E+000 # Dipole moment [system] +kicky 157.40000 1.239855908827E-016 3.164906836982E-004 -1.032719096182E+000 # Dipole moment [system] +kicky 157.60000 3.955792724807E-017 2.828782322275E-004 -1.032719096605E+000 # Dipole moment [system] +kicky 157.80000 -4.930469147948E-017 2.416438180442E-004 -1.032719097555E+000 # Dipole moment [system] +kicky 158.00000 -1.756704108801E-016 1.989462692708E-004 -1.032719098457E+000 # Dipole moment [system] +kicky 158.20000 -2.455362205907E-016 1.568585712458E-004 -1.032719099605E+000 # Dipole moment [system] +kicky 158.40000 -2.690412503044E-016 1.145480930202E-004 -1.032719101376E+000 # Dipole moment [system] +kicky 158.60000 -2.771924286673E-016 7.614203570577E-005 -1.032719103252E+000 # Dipole moment [system] +kicky 158.80000 -2.475174300751E-016 4.445522223660E-005 -1.032719105323E+000 # Dipole moment [system] +kicky 159.00000 -1.686102352189E-016 1.725450522003E-005 -1.032719108094E+000 # Dipole moment [system] +kicky 159.20000 -6.113467317588E-017 -4.531425197404E-006 -1.032719111063E+000 # Dipole moment [system] +kicky 159.40000 2.007034186382E-017 -1.817518740000E-005 -1.032719113970E+000 # Dipole moment [system] +kicky 159.60000 1.083499318477E-016 -2.590342644012E-005 -1.032719117185E+000 # Dipole moment [system] +kicky 159.80000 2.133905232299E-016 -2.992892095024E-005 -1.032719120308E+000 # Dipole moment [system] +kicky 160.00000 2.330707609036E-016 -2.900406150836E-005 -1.032719122928E+000 # Dipole moment [system] +kicky 160.20000 2.235739455045E-016 -2.456128555750E-005 -1.032719125349E+000 # Dipole moment [system] +kicky 160.40000 2.358727333924E-016 -2.075099189122E-005 -1.032719127494E+000 # Dipole moment [system] +kicky 160.60000 1.604482754349E-016 -1.855772178858E-005 -1.032719129155E+000 # Dipole moment [system] +kicky 160.80000 6.122607705974E-017 -1.793910550990E-005 -1.032719130616E+000 # Dipole moment [system] +kicky 161.00000 1.373163096613E-017 -2.216932715864E-005 -1.032719132113E+000 # Dipole moment [system] +kicky 161.20000 -7.161177169669E-017 -3.326754150593E-005 -1.032719133741E+000 # Dipole moment [system] +kicky 161.40000 -1.529984593685E-016 -4.894871695429E-005 -1.032719135612E+000 # Dipole moment [system] +kicky 161.60000 -1.669600197747E-016 -6.862895632629E-005 -1.032719137849E+000 # Dipole moment [system] +kicky 161.80000 -1.679521709315E-016 -9.347031054626E-005 -1.032719140651E+000 # Dipole moment [system] +kicky 162.00000 -1.580774296419E-016 -1.196723923187E-004 -1.032719143830E+000 # Dipole moment [system] +kicky 162.20000 -1.146608254283E-016 -1.426525687119E-004 -1.032719147082E+000 # Dipole moment [system] +kicky 162.40000 -4.274842080767E-017 -1.626075566898E-004 -1.032719150516E+000 # Dipole moment [system] +kicky 162.60000 1.759725556529E-017 -1.773082814925E-004 -1.032719153738E+000 # Dipole moment [system] +kicky 162.80000 4.564470550961E-017 -1.815811061736E-004 -1.032719156041E+000 # Dipole moment [system] +kicky 163.00000 9.737549246133E-017 -1.762424935645E-004 -1.032719157442E+000 # Dipole moment [system] +kicky 163.20000 1.220112264972E-016 -1.635831921010E-004 -1.032719157670E+000 # Dipole moment [system] +kicky 163.40000 7.100510461786E-017 -1.414511855139E-004 -1.032719156000E+000 # Dipole moment [system] +kicky 163.60000 5.307744857081E-017 -1.116955633085E-004 -1.032719152611E+000 # Dipole moment [system] +kicky 163.80000 3.025723065399E-017 -8.031898917891E-005 -1.032719147755E+000 # Dipole moment [system] +kicky 164.00000 -5.926370402578E-017 -4.838166452550E-005 -1.032719141165E+000 # Dipole moment [system] +kicky 164.20000 -9.165378792633E-017 -1.663456470557E-005 -1.032719133364E+000 # Dipole moment [system] +kicky 164.40000 -8.747966123459E-017 9.646152687801E-006 -1.032719125056E+000 # Dipole moment [system] +kicky 164.60000 -1.135901711969E-016 2.882004067983E-005 -1.032719116317E+000 # Dipole moment [system] +kicky 164.80000 -8.120463244336E-017 4.328234668322E-005 -1.032719107709E+000 # Dipole moment [system] +kicky 165.00000 8.763703013004E-019 5.217115263780E-005 -1.032719099905E+000 # Dipole moment [system] +kicky 165.20000 7.414316943984E-017 5.500092493213E-005 -1.032719092959E+000 # Dipole moment [system] +kicky 165.40000 1.606946448648E-016 5.602747193591E-005 -1.032719087217E+000 # Dipole moment [system] +kicky 165.60000 2.640021093397E-016 5.824130126449E-005 -1.032719083043E+000 # Dipole moment [system] +kicky 165.80000 3.588735515406E-016 6.147288870264E-005 -1.032719080303E+000 # Dipole moment [system] +kicky 166.00000 4.032085705335E-016 6.802106041606E-005 -1.032719079124E+000 # Dipole moment [system] +kicky 166.20000 4.197041191136E-016 8.128886939006E-005 -1.032719079548E+000 # Dipole moment [system] +kicky 166.40000 4.384187533979E-016 1.002320450564E-004 -1.032719081273E+000 # Dipole moment [system] +kicky 166.60000 3.774776243350E-016 1.229169212230E-004 -1.032719084271E+000 # Dipole moment [system] +kicky 166.80000 2.765843585958E-016 1.507011685870E-004 -1.032719088265E+000 # Dipole moment [system] +kicky 167.00000 2.171621836457E-016 1.824560402041E-004 -1.032719092690E+000 # Dipole moment [system] +kicky 167.20000 1.024211618948E-016 2.134494353286E-004 -1.032719097377E+000 # Dipole moment [system] +kicky 167.40000 -3.062279001819E-017 2.429238952452E-004 -1.032719101920E+000 # Dipole moment [system] +kicky 167.60000 -8.268637251954E-017 2.713924644838E-004 -1.032719105797E+000 # Dipole moment [system] +kicky 167.80000 -1.465097276254E-016 2.944420329649E-004 -1.032719109027E+000 # Dipole moment [system] +kicky 168.00000 -2.108277755117E-016 3.098841507144E-004 -1.032719111516E+000 # Dipole moment [system] +kicky 168.20000 -1.993945812242E-016 3.200148337414E-004 -1.032719113179E+000 # Dipole moment [system] +kicky 168.40000 -1.791323307122E-016 3.226728064572E-004 -1.032719114408E+000 # Dipole moment [system] +kicky 168.60000 -1.687316839143E-016 3.146289524009E-004 -1.032719115399E+000 # Dipole moment [system] +kicky 168.80000 -1.375543122291E-016 2.984841655090E-004 -1.032719116377E+000 # Dipole moment [system] +kicky 169.00000 -1.001968682295E-016 2.748551654537E-004 -1.032719117822E+000 # Dipole moment [system] +kicky 169.20000 -8.680420138537E-017 2.406309700221E-004 -1.032719119730E+000 # Dipole moment [system] +kicky 169.40000 -1.122570915082E-016 1.978393632326E-004 -1.032719122100E+000 # Dipole moment [system] +kicky 169.60000 -1.243345524689E-016 1.500909865843E-004 -1.032719125116E+000 # Dipole moment [system] +kicky 169.80000 -1.430137458891E-016 9.664321444488E-005 -1.032719128330E+000 # Dipole moment [system] +kicky 170.00000 -2.205250176082E-016 3.932688309371E-005 -1.032719131341E+000 # Dipole moment [system] +kicky 170.20000 -2.543293095932E-016 -1.601053290938E-005 -1.032719134222E+000 # Dipole moment [system] +kicky 170.40000 -2.492991317760E-016 -6.678483274978E-005 -1.032719136511E+000 # Dipole moment [system] +kicky 170.60000 -2.881699576562E-016 -1.116532582559E-004 -1.032719137776E+000 # Dipole moment [system] +kicky 170.80000 -2.615609507042E-016 -1.457399915234E-004 -1.032719138317E+000 # Dipole moment [system] +kicky 171.00000 -1.686047728651E-016 -1.655438397577E-004 -1.032719138071E+000 # Dipole moment [system] +kicky 171.20000 -1.085809415444E-016 -1.720094111340E-004 -1.032719136759E+000 # Dipole moment [system] +kicky 171.40000 -7.809559493213E-018 -1.654030940283E-004 -1.032719134804E+000 # Dipole moment [system] +kicky 171.60000 1.349723776621E-016 -1.450321090067E-004 -1.032719132458E+000 # Dipole moment [system] +kicky 171.80000 2.356528764636E-016 -1.148260374109E-004 -1.032719129539E+000 # Dipole moment [system] +kicky 172.00000 3.155009001631E-016 -8.092862734714E-005 -1.032719126363E+000 # Dipole moment [system] +kicky 172.20000 3.831089268049E-016 -4.611202053914E-005 -1.032719123330E+000 # Dipole moment [system] +kicky 172.40000 4.090803255703E-016 -1.426806031946E-005 -1.032719120470E+000 # Dipole moment [system] +kicky 172.60000 3.701841273612E-016 7.242364376323E-006 -1.032719117952E+000 # Dipole moment [system] +kicky 172.80000 2.883914421613E-016 1.552144371523E-005 -1.032719116061E+000 # Dipole moment [system] +kicky 173.00000 2.083896607694E-016 1.139193581848E-005 -1.032719114908E+000 # Dipole moment [system] +kicky 173.20000 7.553819546480E-017 -7.656295385034E-006 -1.032719114388E+000 # Dipole moment [system] +kicky 173.40000 -8.580443494026E-017 -4.148679356319E-005 -1.032719114330E+000 # Dipole moment [system] +kicky 173.60000 -1.755946941861E-016 -8.352314920149E-005 -1.032719114703E+000 # Dipole moment [system] +kicky 173.80000 -2.719950643099E-016 -1.298979492985E-004 -1.032719115291E+000 # Dipole moment [system] +kicky 174.00000 -3.711371375777E-016 -1.784205699447E-004 -1.032719115639E+000 # Dipole moment [system] +kicky 174.20000 -3.616818098320E-016 -2.213267733451E-004 -1.032719115757E+000 # Dipole moment [system] +kicky 174.40000 -3.327777574354E-016 -2.524266960081E-004 -1.032719115769E+000 # Dipole moment [system] +kicky 174.60000 -3.117886880376E-016 -2.711674659254E-004 -1.032719115331E+000 # Dipole moment [system] +kicky 174.80000 -2.147301785716E-016 -2.745021009735E-004 -1.032719114558E+000 # Dipole moment [system] +kicky 175.00000 -1.131938600924E-016 -2.588531532028E-004 -1.032719113935E+000 # Dipole moment [system] +kicky 175.20000 -4.953789503720E-017 -2.269511692415E-004 -1.032719113265E+000 # Dipole moment [system] +kicky 175.40000 1.707293199001E-017 -1.820954273163E-004 -1.032719112522E+000 # Dipole moment [system] +kicky 175.60000 6.690803460130E-017 -1.246940157299E-004 -1.032719112248E+000 # Dipole moment [system] +kicky 175.80000 7.234859971919E-017 -5.854764480464E-005 -1.032719112319E+000 # Dipole moment [system] +kicky 176.00000 2.981106924726E-017 1.005421372762E-005 -1.032719112510E+000 # Dipole moment [system] +kicky 176.20000 -1.559536309739E-017 7.846606259800E-005 -1.032719113231E+000 # Dipole moment [system] +kicky 176.40000 -6.105836678868E-017 1.448906436340E-004 -1.032719114372E+000 # Dipole moment [system] +kicky 176.60000 -1.561068459926E-016 2.044422807908E-004 -1.032719115524E+000 # Dipole moment [system] +kicky 176.80000 -2.136655016863E-016 2.540092419727E-004 -1.032719116862E+000 # Dipole moment [system] +kicky 177.00000 -2.095938142685E-016 2.944068297208E-004 -1.032719118219E+000 # Dipole moment [system] +kicky 177.20000 -2.383257245458E-016 3.243333118796E-004 -1.032719119107E+000 # Dipole moment [system] +kicky 177.40000 ### Checks passed ### +kicky 177.40000 ### Estimated time remaining: 2 second(s) ### +kicky 177.40000 -2.131326763396E-016 3.409277238382E-004 -1.032719119611E+000 # Dipole moment [system] +kicky 177.60000 -1.065094015368E-016 3.460819432860E-004 -1.032719119699E+000 # Dipole moment [system] +kicky 177.80000 -3.722056053917E-017 3.422056312735E-004 -1.032719119116E+000 # Dipole moment [system] +kicky 178.00000 5.050138577258E-017 3.275641157981E-004 -1.032719118071E+000 # Dipole moment [system] +kicky 178.20000 1.811064299935E-016 3.037390228990E-004 -1.032719116752E+000 # Dipole moment [system] +kicky 178.40000 2.557914657256E-016 2.760218980009E-004 -1.032719115246E+000 # Dipole moment [system] +kicky 178.60000 2.944286917511E-016 2.449702242967E-004 -1.032719113872E+000 # Dipole moment [system] +kicky 178.80000 3.228085376772E-016 2.111886730999E-004 -1.032719112809E+000 # Dipole moment [system] +kicky 179.00000 3.070363840919E-016 1.807282256425E-004 -1.032719112215E+000 # Dipole moment [system] +kicky 179.20000 2.386976296779E-016 1.561412262540E-004 -1.032719112260E+000 # Dipole moment [system] +kicky 179.40000 1.420716150629E-016 1.361393607605E-004 -1.032719112816E+000 # Dipole moment [system] +kicky 179.60000 6.211288377323E-017 1.240628377785E-004 -1.032719113908E+000 # Dipole moment [system] +kicky 179.80000 -3.556193705287E-017 1.222154024990E-004 -1.032719115517E+000 # Dipole moment [system] +kicky 180.00000 -1.466252730392E-016 1.267400943314E-004 -1.032719117202E+000 # Dipole moment [system] +kicky 180.20000 -1.725030029133E-016 1.359094552911E-004 -1.032719118919E+000 # Dipole moment [system] +kicky 180.40000 -1.746412393663E-016 1.500280899779E-004 -1.032719120683E+000 # Dipole moment [system] +kicky 180.60000 -1.862614782397E-016 1.642402479734E-004 -1.032719121992E+000 # Dipole moment [system] +kicky 180.80000 -9.715465502134E-017 1.733592886444E-004 -1.032719122950E+000 # Dipole moment [system] +kicky 181.00000 1.666719049393E-017 1.766420748853E-004 -1.032719123769E+000 # Dipole moment [system] +kicky 181.20000 9.111218396045E-017 1.719681648273E-004 -1.032719123973E+000 # Dipole moment [system] +kicky 181.40000 2.168131423659E-016 1.553376148874E-004 -1.032719123702E+000 # Dipole moment [system] +kicky 181.60000 3.345293252341E-016 1.271527417423E-004 -1.032719123253E+000 # Dipole moment [system] +kicky 181.80000 3.815423674536E-016 9.035972053074E-005 -1.032719122180E+000 # Dipole moment [system] +kicky 182.00000 4.144028042917E-016 4.536100521042E-005 -1.032719120608E+000 # Dipole moment [system] +kicky 182.20000 4.210045604892E-016 -6.184387177904E-006 -1.032719118929E+000 # Dipole moment [system] +kicky 182.40000 3.728288422432E-016 -5.840398666865E-005 -1.032719116859E+000 # Dipole moment [system] +kicky 182.60000 2.820728792809E-016 -1.075497361382E-004 -1.032719114607E+000 # Dipole moment [system] +kicky 182.80000 1.874071035959E-016 -1.530776132877E-004 -1.032719112631E+000 # Dipole moment [system] +kicky 183.00000 1.032382525386E-016 -1.911066832486E-004 -1.032719110743E+000 # Dipole moment [system] +kicky 183.20000 -1.415368063583E-017 -2.178487554347E-004 -1.032719109100E+000 # Dipole moment [system] +kicky 183.40000 -1.012155682427E-016 -2.354473884920E-004 -1.032719108011E+000 # Dipole moment [system] +kicky 183.60000 -1.152769241980E-016 -2.449166484063E-004 -1.032719107168E+000 # Dipole moment [system] +kicky 183.80000 -1.549796297870E-016 -2.441547467219E-004 -1.032719106507E+000 # Dipole moment [system] +kicky 184.00000 -1.639299441998E-016 -2.363426963971E-004 -1.032719106136E+000 # Dipole moment [system] +kicky 184.20000 -8.900404556040E-017 -2.259977292351E-004 -1.032719105770E+000 # Dipole moment [system] +kicky 184.40000 -5.470506327748E-017 -2.120735891227E-004 -1.032719105334E+000 # Dipole moment [system] +kicky 184.60000 -2.665697399039E-017 -1.956917776966E-004 -1.032719104946E+000 # Dipole moment [system] +kicky 184.80000 5.040651739733E-017 -1.814986535209E-004 -1.032719104593E+000 # Dipole moment [system] +kicky 185.00000 7.552442944938E-017 -1.687854682208E-004 -1.032719104369E+000 # Dipole moment [system] +kicky 185.20000 6.324284498768E-017 -1.555420725340E-004 -1.032719104399E+000 # Dipole moment [system] +kicky 185.40000 6.409832294002E-017 -1.444314056357E-004 -1.032719104865E+000 # Dipole moment [system] +kicky 185.60000 4.064681697673E-017 -1.355636437907E-004 -1.032719105970E+000 # Dipole moment [system] +kicky 185.80000 -9.863611221626E-018 -1.254574399627E-004 -1.032719107583E+000 # Dipole moment [system] +kicky 186.00000 -5.931233882955E-017 -1.144541967026E-004 -1.032719109713E+000 # Dipole moment [system] +kicky 186.20000 -7.486326353627E-017 -1.038365373047E-004 -1.032719112569E+000 # Dipole moment [system] +kicky 186.40000 -8.125605873476E-017 -9.085084145786E-005 -1.032719115740E+000 # Dipole moment [system] +kicky 186.60000 -9.508895925049E-017 -7.380317699154E-005 -1.032719118915E+000 # Dipole moment [system] +kicky 186.80000 -3.558644930155E-017 -5.421611201852E-005 -1.032719122380E+000 # Dipole moment [system] +kicky 187.00000 5.041837073314E-017 -3.125349228184E-005 -1.032719125722E+000 # Dipole moment [system] +kicky 187.20000 9.687185057027E-017 -2.117776711669E-006 -1.032719128359E+000 # Dipole moment [system] +kicky 187.40000 2.035053076672E-016 3.246601984305E-005 -1.032719130657E+000 # Dipole moment [system] +kicky 187.60000 3.188617233853E-016 7.076668589430E-005 -1.032719132487E+000 # Dipole moment [system] +kicky 187.80000 3.523953927152E-016 1.144387293629E-004 -1.032719133191E+000 # Dipole moment [system] +kicky 188.00000 4.009632537987E-016 1.632672182586E-004 -1.032719133106E+000 # Dipole moment [system] +kicky 188.20000 4.360448881225E-016 2.127452379031E-004 -1.032719132503E+000 # Dipole moment [system] +kicky 188.40000 3.824669463189E-016 2.611706198111E-004 -1.032719130948E+000 # Dipole moment [system] +kicky 188.60000 3.144125121951E-016 3.082523474728E-004 -1.032719128714E+000 # Dipole moment [system] +kicky 188.80000 2.405483702688E-016 3.484562778899E-004 -1.032719126435E+000 # Dipole moment [system] +kicky 189.00000 1.282786837494E-016 3.773330993643E-004 -1.032719124074E+000 # Dipole moment [system] +kicky 189.20000 4.514758753670E-018 3.955330981680E-004 -1.032719121724E+000 # Dipole moment [system] +kicky 189.40000 -9.677292129576E-017 4.005094632796E-004 -1.032719119959E+000 # Dipole moment [system] +kicky 189.60000 -1.631718276464E-016 3.886671461269E-004 -1.032719118934E+000 # Dipole moment [system] +kicky 189.80000 -2.340245995263E-016 3.633010921851E-004 -1.032719118342E+000 # Dipole moment [system] +kicky 190.00000 -2.750451182201E-016 3.278280578968E-004 -1.032719118138E+000 # Dipole moment [system] +kicky 190.20000 -2.397722313233E-016 2.822914918283E-004 -1.032719118348E+000 # Dipole moment [system] +kicky 190.40000 -2.265256289886E-016 2.317648701672E-004 -1.032719118499E+000 # Dipole moment [system] +kicky 190.60000 -2.153230567509E-016 1.836885649832E-004 -1.032719118062E+000 # Dipole moment [system] +kicky 190.80000 -1.351066980863E-016 1.403847577122E-004 -1.032719117101E+000 # Dipole moment [system] +kicky 191.00000 -1.046209921209E-016 1.045954020878E-004 -1.032719115640E+000 # Dipole moment [system] +kicky 191.20000 -1.153332512295E-016 8.184995519271E-005 -1.032719113212E+000 # Dipole moment [system] +kicky 191.40000 -8.140010971519E-017 7.299929509670E-005 -1.032719109943E+000 # Dipole moment [system] +kicky 191.60000 -9.414489086160E-017 7.521241847585E-005 -1.032719106486E+000 # Dipole moment [system] +kicky 191.80000 -1.502470618175E-016 8.785937675126E-005 -1.032719102739E+000 # Dipole moment [system] +kicky 192.00000 -1.716068601339E-016 1.089834029764E-004 -1.032719098741E+000 # Dipole moment [system] +kicky 192.20000 -1.944079547250E-016 1.320907866665E-004 -1.032719095453E+000 # Dipole moment [system] +kicky 192.40000 -2.242761754525E-016 1.518919513096E-004 -1.032719093158E+000 # Dipole moment [system] +kicky 192.60000 -2.251960080927E-016 1.662528204523E-004 -1.032719091677E+000 # Dipole moment [system] +kicky 192.80000 -1.793709530855E-016 1.708164591012E-004 -1.032719091736E+000 # Dipole moment [system] +kicky 193.00000 -1.086308275299E-016 1.606872695763E-004 -1.032719093658E+000 # Dipole moment [system] +kicky 193.20000 -4.293548183574E-017 1.365043838702E-004 -1.032719096916E+000 # Dipole moment [system] +kicky 193.40000 7.470602411276E-017 1.000332807788E-004 -1.032719101559E+000 # Dipole moment [system] +kicky 193.60000 2.125549169189E-016 5.005403015111E-005 -1.032719107580E+000 # Dipole moment [system] +kicky 193.80000 2.835883074799E-016 -1.056345191208E-005 -1.032719114213E+000 # Dipole moment [system] +kicky 194.00000 3.712437004256E-016 -7.524738248379E-005 -1.032719121013E+000 # Dipole moment [system] +kicky 194.20000 4.560150937594E-016 -1.421071173870E-004 -1.032719127755E+000 # Dipole moment [system] +kicky 194.40000 4.321087289462E-016 -2.091706555153E-004 -1.032719133906E+000 # Dipole moment [system] +kicky 194.60000 3.956908842283E-016 -2.694860482238E-004 -1.032719139068E+000 # Dipole moment [system] +kicky 194.80000 3.574281439894E-016 -3.200688892639E-004 -1.032719143026E+000 # Dipole moment [system] +kicky 195.00000 2.331495811200E-016 -3.617321895274E-004 -1.032719145702E+000 # Dipole moment [system] +kicky 195.20000 1.052087170490E-016 -3.904792344060E-004 -1.032719147079E+000 # Dipole moment [system] +kicky 195.40000 7.910332974588E-018 -4.033211755458E-004 -1.032719147021E+000 # Dipole moment [system] +kicky 195.60000 -1.016351446743E-016 -4.030256938982E-004 -1.032719145774E+000 # Dipole moment [system] +kicky 195.80000 -1.904111202303E-016 -3.894848229627E-004 -1.032719143722E+000 # Dipole moment [system] +kicky 196.00000 -2.269124571862E-016 -3.604222181896E-004 -1.032719140783E+000 # Dipole moment [system] +kicky 196.20000 -2.116389857803E-016 -3.189922616439E-004 -1.032719137280E+000 # Dipole moment [system] +kicky 196.40000 -1.810492388266E-016 -2.687197233909E-004 -1.032719133818E+000 # Dipole moment [system] +kicky 196.60000 -1.272499503109E-016 -2.094413211383E-004 -1.032719130308E+000 # Dipole moment [system] +kicky 196.80000 -9.631585437331E-018 -1.440151327153E-004 -1.032719126895E+000 # Dipole moment [system] +kicky 197.00000 8.153194781130E-017 -7.837943174259E-005 -1.032719124137E+000 # Dipole moment [system] +kicky 197.20000 1.328130220876E-016 -1.521058112065E-005 -1.032719121870E+000 # Dipole moment [system] +kicky 197.40000 2.260765850626E-016 4.365889685001E-005 -1.032719119968E+000 # Dipole moment [system] +kicky 197.60000 2.602848654203E-016 9.304518525236E-005 -1.032719118766E+000 # Dipole moment [system] +kicky 197.80000 2.168496756235E-016 1.292977886979E-004 -1.032719118010E+000 # Dipole moment [system] +kicky 198.00000 2.057281077833E-016 1.531886218942E-004 -1.032719117391E+000 # Dipole moment [system] +kicky 198.20000 1.546093504656E-016 1.643135276249E-004 -1.032719117024E+000 # Dipole moment [system] +kicky 198.40000 4.805291473401E-017 1.612294830138E-004 -1.032719116668E+000 # Dipole moment [system] +kicky 198.60000 -1.301569755197E-017 1.478000427705E-004 -1.032719116096E+000 # Dipole moment [system] +kicky 198.80000 -5.844824407968E-017 1.294977917377E-004 -1.032719115362E+000 # Dipole moment [system] +kicky 199.00000 -1.059760675484E-016 1.079099938697E-004 -1.032719114335E+000 # Dipole moment [system] +kicky 199.20000 -1.095269829388E-016 8.714949522210E-005 -1.032719113103E+000 # Dipole moment [system] +kicky 199.40000 -6.259882796738E-017 7.468451972598E-005 -1.032719111829E+000 # Dipole moment [system] +kicky 199.60000 ### Checks passed ### +kicky 199.60000 ### Estimated time remaining: 0 second(s) ### +kicky 199.60000 1.167879644670E-017 7.248397707798E-005 -1.032719110384E+000 # Dipole moment [system] +kicky 199.80000 8.192321312137E-017 8.043461875567E-005 -1.032719109024E+000 # Dipole moment [system] +kicky 200.00000 ### Propagation finished ### + + Task times cpu: 21.6s wall: 21.8s + + + NWChem Input Module + ------------------- + + + unset: rt_tddft:nfields + unset: rt_tddft:nrestarts + unset: rt_tddft:print_quad + unset: rt_tddft:exp_method + unset: rt_tddft:viz_active + unset: rt_tddft:prop_method + unset: rt_tddft:field_00001_width + unset: rt_tddft:print_dipole + unset: rt_tddft:tol_series + unset: rt_tddft:noprop + unset: rt_tddft:nchecks + unset: rt_tddft:terms_series + unset: rt_tddft:print_cputime + unset: rt_tddft:dt + unset: rt_tddft:nprints + unset: rt_tddft:excite_00001_geom_indx + unset: rt_tddft:print_s2 + unset: rt_tddft:field_00001_spin + unset: rt_tddft:tmax + unset: rt_tddft:tmin + unset: rt_tddft:print_field + unset: rt_tddft:tol_zero + unset: rt_tddft:nodisk + unset: rt_tddft:field_00001_name + unset: rt_tddft:prof + unset: rt_tddft:terms_interpol + unset: rt_tddft:print_moocc + unset: rt_tddft:static + unset: rt_tddft:viz_dplot + unset: rt_tddft:field_00001_type + unset: rt_tddft:viz_subgs + unset: rt_tddft:field_00001_center + unset: rt_tddft:field_00001_phase + unset: rt_tddft:print_charge + unset: rt_tddft:tag + unset: rt_tddft:excite_00001_field_indx + unset: rt_tddft:excite_00001_ao_indx + unset: rt_tddft:tol_interpol + unset: rt_tddft:print_energy + unset: rt_tddft:field_00001_max + unset: rt_tddft:checklvl + unset: rt_tddft:print_convergence + unset: rt_tddft:field_00001_frequency + unset: rt_tddft:nexcites + unset: rt_tddft:field_00001_polarizatio + + NWChem Real-Time TDDFT Module + ----------------------------- + + + Water TD Hartree-Fock absorption spectrum + + + + The DFT is already converged + + Total DFT energy = -75.984096878295 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 13 + number of shells: 9 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + ************************* + * Closed-shell RT-TDDFT * + ************************* + + +****************************** WARNING ****************************** + Schwartz screening tolerance is similar to the Magnus interpolation + tolerance--this may cause problems with convergence. If + so, try loosening tol_interpol. +********************************************************************* + + + + Geometry Atoms Basis func. Nuc. charge Nuc. dip. mom. + ----------------------------------------------------------------------------------------- + *system 3 (100% ) 13 (100% ) 10.00 0.00 -0.00 -8.79 + +=============== Geometry Initialization =============== + Active geometry: "system" + No linear dependencies + Number of atomic orbitals = 13 + Number of molecular orbitals = 13 +======================================================= + + + + System parameters + ----------------- + No. atoms : 3 + Wavefunction type : restricted + No. alpha electrons : 5 + No. beta electrons : 5 + Total no. electrons : 10 + System charge : 0 + + + 2e integrals + ------------ + tol2e for real part of Fock matrix: 1.0000E-08 + tol2e for imag part of Fock matrix: 1.0000E-10 + + + Propagation parameters + ---------------------- + End time (tmax) : 2.0000E+02 au = 4.8378E+00 fs + Time step (dt) : 2.0000E-01 au = 4.8378E-03 fs + No. time steps (nt) : 1000 + Progagation method : 2nd order Magnus w/ self-consistent interpolation + Exponentiation method : Adaptive contractive power series + + + Tolerances + ---------- + Zero / comparison / check tolerance : 1.0000E-08 + Series convergence tolerance : 1.0000E-10 + Interpolation convergence tolerance : 1.0000E-07 + Reqd no. zero terms in series : 3 + Reqd no. zero terms in interpolation : 1 + + + Output and checking parameters + ------------------------------ + Quantites to print : messages, dipole + No. print points : 1000 (once every 1 time steps) + No. checks : 10 (once every 100 time steps) + No. restart points : None + Checking level : 1 (checkpoints only) + Profiling : No + + + Dipole and quadrupole matrices + ------------------------------ + Center of mass = ( 0.0000E+00, -2.2659E-05, -7.8172E-01) + norm[D_x] = 3.3979E+00 + norm[D_y] = 4.7804E+00 + norm[D_z] = 7.2768E+00 + norm[Q_xx] = 4.4397E+00 + norm[Q_xy] = 2.3902E+00 + norm[Q_xz] = 2.9238E+00 + norm[Q_yy] = 9.1337E+00 + norm[Q_yz] = 7.2364E+00 + norm[Q_zz] = 1.6503E+01 + + + Applied fields + -------------- + + "kick" + Type : delta + Polarization : z + Field maximum : 1.0000E-03 au = 5.1421E-01 V/nm + + + Excitation rules + ---------------- + Excite geometry "system" with "kick" + + + Closed shell propagation + ------------------------ + +****************************** WARNING ****************************** + Starting movecs not specified--trying SCF output: + ./perm/water.movecs +********************************************************************* + + File name : ./perm/water.movecs + Job title : Water TD Hartree-Fock absorption spectrum + Basis set name : ao basis + SCF type : dft + Atomic orbitals : 13 + Molecular orbitals : 13 + + Vector Occupation Eigenvalue [au] + -------------------------------------------- + 1 2.00 -2.05604526E+01 + 2 2.00 -1.35511912E+00 + 3 2.00 -7.09899103E-01 + 4 2.00 -5.59712968E-01 + 5 2.00 -5.01119608E-01 + 6 0.00 2.03485479E-01 + 7 0.00 2.99494539E-01 + 8 0.00 1.05900936E+00 + 9 0.00 1.16459188E+00 + 10 0.00 1.18403852E+00 + 11 0.00 1.21472713E+00 + 12 0.00 1.37934470E+00 + 13 0.00 1.69489309E+00 + +kickz 0.00000 ### Propagation started ### +kickz 0.00000 ### Checks passed ### +kickz 0.00000 3.147752769549E-016 3.814240620666E-005 -1.032719133835E+000 # Dipole moment [system] +kickz 0.20000 3.049675004329E-016 3.814297977753E-005 -1.032685769930E+000 # Dipole moment [system] +kickz 0.40000 2.649207651720E-016 3.814408156325E-005 -1.032622948588E+000 # Dipole moment [system] +kickz 0.60000 1.702924853343E-016 3.814506793496E-005 -1.032567267415E+000 # Dipole moment [system] +kickz 0.80000 7.512887789620E-017 3.814588968532E-005 -1.032519805466E+000 # Dipole moment [system] +kickz 1.00000 1.577559470434E-017 3.814649676123E-005 -1.032485775181E+000 # Dipole moment [system] +kickz 1.20000 -8.025064416187E-017 3.814685834102E-005 -1.032467175499E+000 # Dipole moment [system] +kickz 1.40000 -1.454820114720E-016 3.814698398007E-005 -1.032460917378E+000 # Dipole moment [system] +kickz 1.60000 -1.182054015787E-016 3.814690868098E-005 -1.032466958182E+000 # Dipole moment [system] +kickz 1.80000 -1.091170922174E-016 3.814666575766E-005 -1.032485257159E+000 # Dipole moment [system] +kickz 2.00000 -7.050108456005E-017 3.814630144619E-005 -1.032510485940E+000 # Dipole moment [system] +kickz 2.20000 5.923982868144E-017 3.814589894023E-005 -1.032538958587E+000 # Dipole moment [system] +kickz 2.40000 1.626765544713E-016 3.814552675569E-005 -1.032570341501E+000 # Dipole moment [system] +kickz 2.60000 2.549915585712E-016 3.814520792333E-005 -1.032600850037E+000 # Dipole moment [system] +kickz 2.80000 3.844475964474E-016 3.814499039950E-005 -1.032626262962E+000 # Dipole moment [system] +kickz 3.00000 4.728893240508E-016 3.814492638090E-005 -1.032647196224E+000 # Dipole moment [system] +kickz 3.20000 5.114150282906E-016 3.814497922159E-005 -1.032663419230E+000 # Dipole moment [system] +kickz 3.40000 5.297514581657E-016 3.814511255460E-005 -1.032672023109E+000 # Dipole moment [system] +kickz 3.60000 5.226723303000E-016 3.814535304341E-005 -1.032674070104E+000 # Dipole moment [system] +kickz 3.80000 4.692273338677E-016 3.814564343440E-005 -1.032672426879E+000 # Dipole moment [system] +kickz 4.00000 3.713663607738E-016 3.814588565502E-005 -1.032666071587E+000 # Dipole moment [system] +kickz 4.20000 2.960091813095E-016 3.814610399602E-005 -1.032655510006E+000 # Dipole moment [system] +kickz 4.40000 2.138622818541E-016 3.814629166017E-005 -1.032645108340E+000 # Dipole moment [system] +kickz 4.60000 8.747086514943E-017 3.814633978264E-005 -1.032635741411E+000 # Dipole moment [system] +kickz 4.80000 2.468100389106E-017 3.814626257470E-005 -1.032626751082E+000 # Dipole moment [system] +kickz 5.00000 -1.032530911307E-017 3.814612024736E-005 -1.032622019455E+000 # Dipole moment [system] +kickz 5.20000 -9.216973580235E-017 3.814582133312E-005 -1.032623627291E+000 # Dipole moment [system] +kickz 5.40000 -1.104902894918E-016 3.814535583060E-005 -1.032629461464E+000 # Dipole moment [system] +kickz 5.60000 -9.640228346613E-017 3.814482418291E-005 -1.032641054657E+000 # Dipole moment [system] +kickz 5.80000 -1.360567351422E-016 3.814416469823E-005 -1.032660565583E+000 # Dipole moment [system] +kickz 6.00000 -1.446813076386E-016 3.814330310923E-005 -1.032684780187E+000 # Dipole moment [system] +kickz 6.20000 -1.316352617563E-016 3.814235116948E-005 -1.032712215675E+000 # Dipole moment [system] +kickz 6.40000 -1.583362817207E-016 3.814135234551E-005 -1.032744460678E+000 # Dipole moment [system] +kickz 6.60000 -1.837109749511E-016 3.814025318470E-005 -1.032778468703E+000 # Dipole moment [system] +kickz 6.80000 -1.893254035130E-016 3.813917691224E-005 -1.032810630502E+000 # Dipole moment [system] +kickz 7.00000 -1.889082643512E-016 3.813827644238E-005 -1.032841857889E+000 # Dipole moment [system] +kickz 7.20000 -1.985258403064E-016 3.813751964279E-005 -1.032870567466E+000 # Dipole moment [system] +kickz 7.40000 -1.856850137367E-016 3.813690908611E-005 -1.032892524864E+000 # Dipole moment [system] +kickz 7.60000 -1.174380047727E-016 3.813654926635E-005 -1.032907834979E+000 # Dipole moment [system] +kickz 7.80000 -6.965983655992E-017 3.813639442859E-005 -1.032916879308E+000 # Dipole moment [system] +kickz 8.00000 -1.719183682696E-017 3.813631157061E-005 -1.032916342780E+000 # Dipole moment [system] +kickz 8.20000 1.047787641471E-016 3.813631396309E-005 -1.032905713217E+000 # Dipole moment [system] +kickz 8.40000 1.815205217413E-016 3.813638163900E-005 -1.032887448666E+000 # Dipole moment [system] +kickz 8.60000 2.214224970313E-016 3.813630548656E-005 -1.032860861646E+000 # Dipole moment [system] +kickz 8.80000 3.063515165726E-016 3.813603459199E-005 -1.032825736596E+000 # Dipole moment [system] +kickz 9.00000 3.262073785427E-016 3.813566446772E-005 -1.032786364256E+000 # Dipole moment [system] +kickz 9.20000 2.793248313434E-016 3.813510093934E-005 -1.032745537917E+000 # Dipole moment [system] +kickz 9.40000 2.495055496586E-016 3.813430402031E-005 -1.032703735517E+000 # Dipole moment [system] +kickz 9.60000 1.743608740023E-016 3.813354280914E-005 -1.032665287732E+000 # Dipole moment [system] +kickz 9.80000 5.065860472692E-017 3.813296066230E-005 -1.032634848029E+000 # Dipole moment [system] +kickz 10.00000 -6.012249862211E-017 3.813251595011E-005 -1.032612327787E+000 # Dipole moment [system] +kickz 10.20000 -1.559306193718E-016 3.813243653782E-005 -1.032598971633E+000 # Dipole moment [system] +kickz 10.40000 -2.438469203881E-016 3.813293679476E-005 -1.032598132736E+000 # Dipole moment [system] +kickz 10.60000 -3.150036353846E-016 3.813389201123E-005 -1.032607890771E+000 # Dipole moment [system] +kickz 10.80000 -3.166716694840E-016 3.813529515316E-005 -1.032624901208E+000 # Dipole moment [system] +kickz 11.00000 -2.665248443416E-016 3.813726839271E-005 -1.032649747032E+000 # Dipole moment [system] +kickz 11.20000 -2.235909802703E-016 3.813960313663E-005 -1.032679842648E+000 # Dipole moment [system] +kickz 11.40000 -1.099466011377E-016 3.814205858811E-005 -1.032709369095E+000 # Dipole moment [system] +kickz 11.60000 5.097114461486E-017 3.814466111501E-005 -1.032737436034E+000 # Dipole moment [system] +kickz 11.80000 1.506670683492E-016 3.814722616554E-005 -1.032763496156E+000 # Dipole moment [system] +kickz 12.00000 2.732655103474E-016 3.814941493879E-005 -1.032782870014E+000 # Dipole moment [system] +kickz 12.20000 4.082876295980E-016 3.815124060902E-005 -1.032794790292E+000 # Dipole moment [system] +kickz 12.40000 4.432311754467E-016 3.815274728904E-005 -1.032801757017E+000 # Dipole moment [system] +kickz 12.60000 4.550400919585E-016 3.815372749395E-005 -1.032802045131E+000 # Dipole moment [system] +kickz 12.80000 4.606782480354E-016 3.815417291684E-005 -1.032794989744E+000 # Dipole moment [system] +kickz 13.00000 3.872938981771E-016 3.815430137881E-005 -1.032784568990E+000 # Dipole moment [system] +kickz 13.20000 2.856740921257E-016 3.815409958716E-005 -1.032771728695E+000 # Dipole moment [system] +kickz 13.40000 1.922806279152E-016 3.815350611889E-005 -1.032755391102E+000 # Dipole moment [system] +kickz 13.60000 9.209173395325E-017 3.815274634281E-005 -1.032738930570E+000 # Dipole moment [system] +kickz 13.80000 -1.372273564035E-017 3.815195918783E-005 -1.032725147543E+000 # Dipole moment [system] +kickz 14.00000 -9.511629309591E-017 3.815107339772E-005 -1.032712868761E+000 # Dipole moment [system] +kickz 14.20000 -1.154156170783E-016 3.815023567125E-005 -1.032703609213E+000 # Dipole moment [system] +kickz 14.40000 -1.323734878202E-016 3.814966740137E-005 -1.032700869727E+000 # Dipole moment [system] +kickz 14.60000 -1.427517029679E-016 3.814927903292E-005 -1.032703776568E+000 # Dipole moment [system] +kickz 14.80000 -7.216632627605E-017 3.814903233119E-005 -1.032711139866E+000 # Dipole moment [system] +kickz 15.00000 -1.701272822509E-017 3.814915814160E-005 -1.032725241494E+000 # Dipole moment [system] +kickz 15.20000 7.973549844135E-019 3.814959859927E-005 -1.032745276448E+000 # Dipole moment [system] +kickz 15.40000 7.950125413658E-017 3.815013232626E-005 -1.032767203812E+000 # Dipole moment [system] +kickz 15.60000 1.252625891558E-016 3.815087745151E-005 -1.032790655662E+000 # Dipole moment [system] +kickz 15.80000 1.076626661504E-016 3.815183369730E-005 -1.032815062855E+000 # Dipole moment [system] +kickz 16.00000 1.277497156957E-016 3.815263914129E-005 -1.032835255049E+000 # Dipole moment [system] +kickz 16.20000 1.295133229916E-016 3.815318633525E-005 -1.032848836138E+000 # Dipole moment [system] +kickz 16.40000 8.690858843952E-017 3.815350211207E-005 -1.032856619374E+000 # Dipole moment [system] +kickz 16.60000 7.042373302595E-017 3.815325848965E-005 -1.032855313067E+000 # Dipole moment [system] +kickz 16.80000 7.268721956566E-017 3.815225375379E-005 -1.032842423964E+000 # Dipole moment [system] +kickz 17.00000 7.408635981997E-017 3.815065653283E-005 -1.032820876619E+000 # Dipole moment [system] +kickz 17.20000 8.211965702096E-017 3.814838595420E-005 -1.032791173206E+000 # Dipole moment [system] +kickz 17.40000 1.287804771438E-016 3.814526536200E-005 -1.032751985329E+000 # Dipole moment [system] +kickz 17.60000 2.028272650000E-016 3.814156495502E-005 -1.032707426597E+000 # Dipole moment [system] +kickz 17.80000 2.413323621517E-016 3.813753827875E-005 -1.032661359732E+000 # Dipole moment [system] +kickz 18.00000 3.025521900837E-016 3.813320591168E-005 -1.032613634712E+000 # Dipole moment [system] +kickz 18.20000 3.928001071635E-016 3.812887277345E-005 -1.032567632170E+000 # Dipole moment [system] +kickz 18.40000 4.036100182650E-016 3.812499089393E-005 -1.032528530106E+000 # Dipole moment [system] +kickz 18.60000 4.083107149782E-016 3.812169758237E-005 -1.032496704097E+000 # Dipole moment [system] +kickz 18.80000 4.397191756480E-016 3.811913172949E-005 -1.032473057569E+000 # Dipole moment [system] +kickz 19.00000 3.853461557667E-016 3.811763650933E-005 -1.032461500428E+000 # Dipole moment [system] +kickz 19.20000 3.161989539560E-016 3.811729519503E-005 -1.032461982768E+000 # Dipole moment [system] +kickz 19.40000 2.842465065614E-016 3.811793251826E-005 -1.032472022266E+000 # Dipole moment [system] +kickz 19.60000 2.067362512763E-016 3.811954860119E-005 -1.032492216074E+000 # Dipole moment [system] +kickz 19.80000 1.263524852662E-016 3.812209017064E-005 -1.032521552812E+000 # Dipole moment [system] +kickz 20.00000 8.912613863586E-017 3.812515306733E-005 -1.032555024704E+000 # Dipole moment [system] +kickz 20.20000 5.895236950942E-017 3.812843060871E-005 -1.032589997085E+000 # Dipole moment [system] +kickz 20.40000 2.988820433810E-017 3.813183668285E-005 -1.032625533535E+000 # Dipole moment [system] +kickz 20.60000 1.773449410424E-017 3.813503455343E-005 -1.032657193686E+000 # Dipole moment [system] +kickz 20.80000 4.013946988173E-017 3.813766296501E-005 -1.032681612981E+000 # Dipole moment [system] +kickz 21.00000 4.620909589058E-017 3.813975840896E-005 -1.032699893072E+000 # Dipole moment [system] +kickz 21.20000 1.690236795195E-017 3.814129995688E-005 -1.032711388083E+000 # Dipole moment [system] +kickz 21.40000 2.530612269557E-017 3.814208243403E-005 -1.032714363800E+000 # Dipole moment [system] +kickz 21.60000 3.063147789266E-018 3.814226877835E-005 -1.032712097488E+000 # Dipole moment [system] +kickz 21.80000 -8.995416566401E-017 3.814213904092E-005 -1.032707903522E+000 # Dipole moment [system] +kickz 22.00000 ### Checks passed ### +kickz 22.00000 ### Estimated time remaining: 19 second(s) ### +kickz 22.00000 -1.380680594115E-016 3.814165663629E-005 -1.032701387236E+000 # Dipole moment [system] +kickz 22.20000 -1.971038591475E-016 3.814095154441E-005 -1.032695343066E+000 # Dipole moment [system] +kickz 22.40000 -3.133040643224E-016 3.814039095939E-005 -1.032694187776E+000 # Dipole moment [system] +kickz 22.60000 -3.648246088710E-016 3.814002268022E-005 -1.032697146478E+000 # Dipole moment [system] +kickz 22.80000 -3.825094172133E-016 3.813983126495E-005 -1.032703936269E+000 # Dipole moment [system] +kickz 23.00000 -4.126858052830E-016 3.814008541605E-005 -1.032717569842E+000 # Dipole moment [system] +kickz 23.20000 -3.762092662687E-016 3.814086228336E-005 -1.032736714671E+000 # Dipole moment [system] +kickz 23.40000 -2.826313948247E-016 3.814201660347E-005 -1.032758253960E+000 # Dipole moment [system] +kickz 23.60000 -1.729366743123E-016 3.814363642371E-005 -1.032783518542E+000 # Dipole moment [system] +kickz 23.80000 -4.314102731468E-017 3.814580979461E-005 -1.032812034531E+000 # Dipole moment [system] +kickz 24.00000 1.151429288123E-016 3.814835030221E-005 -1.032839896801E+000 # Dipole moment [system] +kickz 24.20000 2.826022154993E-016 3.815114783304E-005 -1.032867136231E+000 # Dipole moment [system] +kickz 24.40000 3.926635174467E-016 3.815422666524E-005 -1.032894698138E+000 # Dipole moment [system] +kickz 24.60000 4.759059977814E-016 3.815739616026E-005 -1.032919268307E+000 # Dipole moment [system] +kickz 24.80000 5.556295073585E-016 3.816036822388E-005 -1.032939290308E+000 # Dipole moment [system] +kickz 25.00000 5.285781396272E-016 3.816304017724E-005 -1.032956194122E+000 # Dipole moment [system] +kickz 25.20000 4.475935072321E-016 3.816527139244E-005 -1.032967878570E+000 # Dipole moment [system] +kickz 25.40000 3.822081819011E-016 3.816674209824E-005 -1.032971422503E+000 # Dipole moment [system] +kickz 25.60000 2.293116170830E-016 3.816730122700E-005 -1.032968028264E+000 # Dipole moment [system] +kickz 25.80000 4.621486588075E-017 3.816698420312E-005 -1.032957797102E+000 # Dipole moment [system] +kickz 26.00000 -7.752884315419E-017 3.816567804680E-005 -1.032938113469E+000 # Dipole moment [system] +kickz 26.20000 -2.222847894848E-016 3.816333770499E-005 -1.032910123797E+000 # Dipole moment [system] +kickz 26.40000 -3.556083158786E-016 3.816023642895E-005 -1.032876840980E+000 # Dipole moment [system] +kickz 26.60000 -4.095372783102E-016 3.815657520854E-005 -1.032837652073E+000 # Dipole moment [system] +kickz 26.80000 -4.295604283200E-016 3.815244475033E-005 -1.032793514927E+000 # Dipole moment [system] +kickz 27.00000 -4.251751435534E-016 3.814821235993E-005 -1.032749323382E+000 # Dipole moment [system] +kickz 27.20000 -3.776619533690E-016 3.814424165448E-005 -1.032706619013E+000 # Dipole moment [system] +kickz 27.40000 -2.837775143924E-016 3.814061800811E-005 -1.032665300666E+000 # Dipole moment [system] +kickz 27.60000 -1.853635564299E-016 3.813754473689E-005 -1.032629737652E+000 # Dipole moment [system] +kickz 27.80000 -1.143226935824E-016 3.813529005209E-005 -1.032602566368E+000 # Dipole moment [system] +kickz 28.00000 -1.026214989646E-017 3.813378237130E-005 -1.032582029980E+000 # Dipole moment [system] +kickz 28.20000 7.990625853396E-017 3.813293481540E-005 -1.032569841349E+000 # Dipole moment [system] +kickz 28.40000 9.222404789739E-017 3.813282072323E-005 -1.032568457805E+000 # Dipole moment [system] +kickz 28.60000 1.326208632897E-016 3.813328489746E-005 -1.032574757340E+000 # Dipole moment [system] +kickz 28.80000 1.700227124567E-016 3.813407261463E-005 -1.032586917161E+000 # Dipole moment [system] +kickz 29.00000 1.271700847721E-016 3.813507771394E-005 -1.032606211955E+000 # Dipole moment [system] +kickz 29.20000 1.187219799085E-016 3.813613915625E-005 -1.032629193656E+000 # Dipole moment [system] +kickz 29.40000 1.328637330064E-016 3.813700204329E-005 -1.032651310053E+000 # Dipole moment [system] +kickz 29.60000 9.438587624023E-017 3.813754602168E-005 -1.032672583248E+000 # Dipole moment [system] +kickz 29.80000 8.249257435691E-017 3.813776925030E-005 -1.032691056030E+000 # Dipole moment [system] +kickz 30.00000 9.960448876258E-017 3.813759503865E-005 -1.032702100244E+000 # 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Dipole moment [system] +kickz 44.20000 ### Checks passed ### +kickz 44.20000 ### Estimated time remaining: 17 second(s) ### +kickz 44.20000 -3.246626952276E-016 3.813356917205E-005 -1.032760087777E+000 # Dipole moment [system] +kickz 44.40000 -3.501439245244E-016 3.813483915181E-005 -1.032729451261E+000 # Dipole moment [system] +kickz 44.60000 -3.221314689223E-016 3.813642655600E-005 -1.032697093250E+000 # Dipole moment [system] +kickz 44.80000 -2.843135705011E-016 3.813825338404E-005 -1.032663747375E+000 # Dipole moment [system] +kickz 45.00000 -2.561394733530E-016 3.814020505674E-005 -1.032632995772E+000 # Dipole moment [system] +kickz 45.20000 -1.465150007731E-016 3.814193925330E-005 -1.032603843308E+000 # Dipole moment [system] +kickz 45.40000 -2.404332695936E-017 3.814329131708E-005 -1.032575776521E+000 # Dipole moment [system] +kickz 45.60000 5.274229519980E-017 3.814429915597E-005 -1.032552812334E+000 # Dipole moment [system] +kickz 45.80000 1.871231070065E-016 3.814479227446E-005 -1.032535602395E+000 # 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Dipole moment [system] +kickz 85.80000 -2.485624847954E-016 3.815770862184E-005 -1.032892939145E+000 # Dipole moment [system] +kickz 86.00000 -2.593594996380E-016 3.815755366706E-005 -1.032891107193E+000 # Dipole moment [system] +kickz 86.20000 -1.657059246975E-016 3.815673311802E-005 -1.032884339537E+000 # Dipole moment [system] +kickz 86.40000 -5.797598984197E-017 3.815521412017E-005 -1.032872472645E+000 # Dipole moment [system] +kickz 86.60000 1.336510165006E-017 3.815300538519E-005 -1.032855507887E+000 # Dipole moment [system] +kickz 86.80000 1.374920306100E-016 3.815039429344E-005 -1.032837567894E+000 # Dipole moment [system] +kickz 87.00000 2.419184804877E-016 3.814754147137E-005 -1.032820170741E+000 # Dipole moment [system] +kickz 87.20000 2.755151255096E-016 3.814442930196E-005 -1.032801890904E+000 # Dipole moment [system] +kickz 87.40000 3.040509255274E-016 3.814129571941E-005 -1.032784656243E+000 # Dipole moment [system] +kickz 87.60000 3.086712995071E-016 3.813841653352E-005 -1.032770345870E+000 # Dipole moment [system] +kickz 87.80000 2.651002007997E-016 3.813572975933E-005 -1.032756644907E+000 # Dipole moment [system] +kickz 88.00000 1.963517676976E-016 3.813330052006E-005 -1.032743003513E+000 # Dipole moment [system] +kickz 88.20000 1.373099127723E-016 3.813145258247E-005 -1.032731665029E+000 # Dipole moment [system] +kickz 88.40000 9.110220461661E-017 3.813020116675E-005 -1.032721310304E+000 # Dipole moment [system] +kickz 88.60000 ### Checks passed ### +kickz 88.60000 ### Estimated time remaining: 12 second(s) ### +kickz 88.60000 1.738624593570E-017 3.812942607449E-005 -1.032710007054E+000 # Dipole moment [system] +kickz 88.80000 -2.069848752818E-017 3.812930866352E-005 -1.032700086935E+000 # Dipole moment [system] +kickz 89.00000 -8.215348726386E-019 3.812990011972E-005 -1.032692009217E+000 # Dipole moment [system] +kickz 89.20000 -2.203019335919E-017 3.813090475917E-005 -1.032683010875E+000 # Dipole moment [system] +kickz 89.40000 -1.912474725864E-017 3.813226926468E-005 -1.032674185833E+000 # 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Dipole moment [system] +kickz 97.60000 -6.065613819947E-017 3.814750242444E-005 -1.032828114550E+000 # Dipole moment [system] +kickz 97.80000 -1.403281344378E-016 3.814735487798E-005 -1.032831706536E+000 # Dipole moment [system] +kickz 98.00000 -1.775103742496E-016 3.814717552046E-005 -1.032833539603E+000 # Dipole moment [system] +kickz 98.20000 -1.611080094494E-016 3.814693544948E-005 -1.032835035969E+000 # Dipole moment [system] +kickz 98.40000 -1.154516847370E-016 3.814656423876E-005 -1.032833640874E+000 # Dipole moment [system] +kickz 98.60000 -6.044632891699E-017 3.814592100363E-005 -1.032827851192E+000 # Dipole moment [system] +kickz 98.80000 5.816101311667E-017 3.814496100627E-005 -1.032819706459E+000 # Dipole moment [system] +kickz 99.00000 1.982347414698E-016 3.814374917451E-005 -1.032808400061E+000 # Dipole moment [system] +kickz 99.20000 2.856670251152E-016 3.814223853337E-005 -1.032791423515E+000 # Dipole moment [system] +kickz 99.40000 4.074087198495E-016 3.814039381238E-005 -1.032770422475E+000 # 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Dipole moment [system] +kickz 101.60000 6.943921089321E-017 3.813098042298E-005 -1.032564768468E+000 # Dipole moment [system] +kickz 101.80000 1.587839667598E-018 3.813249495505E-005 -1.032584711896E+000 # Dipole moment [system] +kickz 102.00000 -5.470644402234E-017 3.813407247285E-005 -1.032611231909E+000 # Dipole moment [system] +kickz 102.20000 -5.928127187620E-017 3.813562493397E-005 -1.032644606897E+000 # Dipole moment [system] +kickz 102.40000 -9.124112970351E-017 3.813704898799E-005 -1.032680057044E+000 # Dipole moment [system] +kickz 102.60000 -1.367568513919E-016 3.813824166513E-005 -1.032714054691E+000 # Dipole moment [system] +kickz 102.80000 -1.121929460107E-016 3.813917307184E-005 -1.032746745981E+000 # Dipole moment [system] +kickz 103.00000 -1.168654786337E-016 3.813983974431E-005 -1.032774973704E+000 # Dipole moment [system] +kickz 103.20000 -1.469911149209E-016 3.814026684645E-005 -1.032794911334E+000 # Dipole moment [system] +kickz 103.40000 -9.846433390123E-017 3.814053232113E-005 -1.032807459182E+000 # Dipole moment [system] +kickz 103.60000 -6.017394753749E-017 3.814071410210E-005 -1.032812757873E+000 # Dipole moment [system] +kickz 103.80000 -4.297299221035E-017 3.814088872953E-005 -1.032808544735E+000 # Dipole moment [system] +kickz 104.00000 4.010447687932E-017 3.814112971618E-005 -1.032796360064E+000 # Dipole moment [system] +kickz 104.20000 1.313946244157E-016 3.814146813139E-005 -1.032779428306E+000 # Dipole moment [system] +kickz 104.40000 2.041548661194E-016 3.814196173951E-005 -1.032757726930E+000 # Dipole moment [system] +kickz 104.60000 2.955681978695E-016 3.814264902775E-005 -1.032732603591E+000 # Dipole moment [system] +kickz 104.80000 3.933101555137E-016 3.814351459312E-005 -1.032708640383E+000 # Dipole moment [system] +kickz 105.00000 4.663326963667E-016 3.814457946395E-005 -1.032687495820E+000 # Dipole moment [system] +kickz 105.20000 4.927101339529E-016 3.814586837589E-005 -1.032669104174E+000 # Dipole moment [system] +kickz 105.40000 5.136217361568E-016 3.814732157249E-005 -1.032656770709E+000 # Dipole moment [system] +kickz 105.60000 5.143956205024E-016 3.814886353645E-005 -1.032652305425E+000 # Dipole moment [system] +kickz 105.80000 4.277142424478E-016 3.815043464019E-005 -1.032653298035E+000 # Dipole moment [system] +kickz 106.00000 3.410535094210E-016 3.815193571593E-005 -1.032659719827E+000 # Dipole moment [system] +kickz 106.20000 2.684185808477E-016 3.815324858955E-005 -1.032672477475E+000 # Dipole moment [system] +kickz 106.40000 1.188870056260E-016 3.815427119297E-005 -1.032687626764E+000 # Dipole moment [system] +kickz 106.60000 -3.832718119030E-018 3.815492256944E-005 -1.032702173778E+000 # Dipole moment [system] +kickz 106.80000 -6.546630997805E-017 3.815509153171E-005 -1.032716802788E+000 # Dipole moment [system] +kickz 107.00000 -1.609669349402E-016 3.815467470800E-005 -1.032728707073E+000 # Dipole moment [system] +kickz 107.20000 -2.126384744787E-016 3.815366168962E-005 -1.032734308434E+000 # Dipole moment [system] +kickz 107.40000 -1.871868957296E-016 3.815210764677E-005 -1.032735245066E+000 # Dipole moment [system] +kickz 107.60000 -1.627003086853E-016 3.815006521615E-005 -1.032731890561E+000 # Dipole moment [system] +kickz 107.80000 -1.166414095516E-016 3.814765115351E-005 -1.032721810036E+000 # Dipole moment [system] +kickz 108.00000 -3.135964692593E-017 3.814509459079E-005 -1.032707087981E+000 # Dipole moment [system] +kickz 108.20000 5.878288058215E-017 3.814256884593E-005 -1.032690672126E+000 # Dipole moment [system] +kickz 108.40000 1.219850365727E-016 3.814020008708E-005 -1.032671214658E+000 # Dipole moment [system] +kickz 108.60000 1.608801037981E-016 3.813821780063E-005 -1.032649575646E+000 # Dipole moment [system] +kickz 108.80000 2.073734867411E-016 3.813677059650E-005 -1.032629356499E+000 # Dipole moment [system] +kickz 109.00000 1.986174081676E-016 3.813583157749E-005 -1.032610166375E+000 # Dipole moment [system] +kickz 109.20000 1.281036837262E-016 3.813544662106E-005 -1.032591251867E+000 # Dipole moment [system] +kickz 109.40000 9.174467465413E-017 3.813564735252E-005 -1.032575849201E+000 # Dipole moment [system] +kickz 109.60000 1.989999251994E-017 3.813624451567E-005 -1.032565261376E+000 # Dipole moment [system] +kickz 109.80000 -1.047455490845E-016 3.813708884469E-005 -1.032558232378E+000 # Dipole moment [system] +kickz 110.00000 -1.571657001386E-016 3.813814868632E-005 -1.032557076748E+000 # Dipole moment [system] +kickz 110.20000 -2.001604502720E-016 3.813923215901E-005 -1.032564646321E+000 # Dipole moment [system] +kickz 110.40000 -2.679266199288E-016 3.814013490553E-005 -1.032579658876E+000 # Dipole moment [system] +kickz 110.60000 -2.559943166088E-016 3.814086232283E-005 -1.032602027088E+000 # Dipole moment [system] +kickz 110.80000 ### Checks passed ### +kickz 110.80000 ### Estimated time remaining: 9 second(s) ### +kickz 110.80000 -2.107396352766E-016 3.814137336827E-005 -1.032634088190E+000 # Dipole moment [system] +kickz 111.00000 -1.782443875663E-016 3.814153418645E-005 -1.032673944466E+000 # Dipole moment [system] +kickz 111.20000 -1.099502090236E-016 3.814139737825E-005 -1.032717909510E+000 # 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Dipole moment [system] +kickz 113.40000 1.036186638715E-017 3.813651382768E-005 -1.032915943731E+000 # Dipole moment [system] +kickz 113.60000 -6.252135491882E-018 3.813699198316E-005 -1.032885897902E+000 # Dipole moment [system] +kickz 113.80000 -8.640433247341E-018 3.813765493079E-005 -1.032852380269E+000 # Dipole moment [system] +kickz 114.00000 5.748286509795E-017 3.813865256805E-005 -1.032819786971E+000 # Dipole moment [system] +kickz 114.20000 9.989899836459E-017 3.813995741003E-005 -1.032792428582E+000 # Dipole moment [system] +kickz 114.40000 1.322592086353E-016 3.814137369925E-005 -1.032769838585E+000 # Dipole moment [system] +kickz 114.60000 1.895539463645E-016 3.814296803218E-005 -1.032753424210E+000 # Dipole moment [system] +kickz 114.80000 2.324210322338E-016 3.814478180356E-005 -1.032746423107E+000 # Dipole moment [system] +kickz 115.00000 2.422484598766E-016 3.814658615643E-005 -1.032747272304E+000 # Dipole moment [system] +kickz 115.20000 2.300774378934E-016 3.814825090348E-005 -1.032753349832E+000 # 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Dipole moment [system] +kickz 155.20000 ### Checks passed ### +kickz 155.20000 ### Estimated time remaining: 5 second(s) ### +kickz 155.20000 2.462057494080E-016 3.814546844227E-005 -1.032671540790E+000 # Dipole moment [system] +kickz 155.40000 2.202729508394E-016 3.814642390518E-005 -1.032710413088E+000 # Dipole moment [system] +kickz 155.60000 1.700381661012E-016 3.814671144453E-005 -1.032749023623E+000 # Dipole moment [system] +kickz 155.80000 1.129171642500E-016 3.814623871079E-005 -1.032784502682E+000 # Dipole moment [system] +kickz 156.00000 1.483560062771E-017 3.814523014552E-005 -1.032817940950E+000 # Dipole moment [system] +kickz 156.20000 -1.149743162892E-016 3.814374370217E-005 -1.032847529930E+000 # Dipole moment [system] +kickz 156.40000 -1.911929112211E-016 3.814176538519E-005 -1.032870024063E+000 # Dipole moment [system] +kickz 156.60000 -2.693798403312E-016 3.813963152518E-005 -1.032886991242E+000 # Dipole moment [system] +kickz 156.80000 -3.648399535201E-016 3.813762504094E-005 -1.032899301667E+000 # 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Dipole moment [system] +kickz 161.00000 -3.397904421447E-016 3.814687020871E-005 -1.032754679271E+000 # Dipole moment [system] +kickz 161.20000 -3.685838060876E-016 3.814572566829E-005 -1.032739685608E+000 # Dipole moment [system] +kickz 161.40000 -4.030212702656E-016 3.814452061580E-005 -1.032719998040E+000 # Dipole moment [system] +kickz 161.60000 -3.908550640589E-016 3.814327310159E-005 -1.032693308126E+000 # Dipole moment [system] +kickz 161.80000 -3.914180940314E-016 3.814195029744E-005 -1.032659353350E+000 # Dipole moment [system] +kickz 162.00000 -4.055853582694E-016 3.814081290842E-005 -1.032621793546E+000 # Dipole moment [system] +kickz 162.20000 -4.029062108271E-016 3.814001288864E-005 -1.032581588601E+000 # Dipole moment [system] +kickz 162.40000 -3.751366011081E-016 3.813944493057E-005 -1.032539277190E+000 # Dipole moment [system] +kickz 162.60000 -3.472631601000E-016 3.813922571235E-005 -1.032500172459E+000 # Dipole moment [system] +kickz 162.80000 -3.259432934478E-016 3.813951882674E-005 -1.032467969193E+000 # 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Dipole moment [system] +kickz 165.00000 2.879015580569E-016 3.814705074463E-005 -1.032705531729E+000 # Dipole moment [system] +kickz 165.20000 1.919865888644E-016 3.814669959168E-005 -1.032736910039E+000 # Dipole moment [system] +kickz 165.40000 8.217539787571E-017 3.814628540363E-005 -1.032762278007E+000 # Dipole moment [system] +kickz 165.60000 -1.229814207937E-017 3.814580433000E-005 -1.032778989304E+000 # Dipole moment [system] +kickz 165.80000 -8.977378704672E-017 3.814519416921E-005 -1.032787618751E+000 # Dipole moment [system] +kickz 166.00000 -1.692315607487E-016 3.814454615379E-005 -1.032791512699E+000 # Dipole moment [system] +kickz 166.20000 -2.110264915960E-016 3.814388328939E-005 -1.032790631511E+000 # Dipole moment [system] +kickz 166.40000 -1.766546510708E-016 3.814310760389E-005 -1.032785100758E+000 # Dipole moment [system] +kickz 166.60000 -1.505212227050E-016 3.814224487554E-005 -1.032778843030E+000 # Dipole moment [system] +kickz 166.80000 -1.055860177827E-016 3.814139857862E-005 -1.032773566351E+000 # Dipole moment [system] +kickz 167.00000 1.948348037968E-017 3.814051857802E-005 -1.032768208750E+000 # Dipole moment [system] +kickz 167.20000 1.023258837974E-016 3.813958234081E-005 -1.032765170430E+000 # Dipole moment [system] +kickz 167.40000 1.525801233444E-016 3.813875265360E-005 -1.032766977325E+000 # Dipole moment [system] +kickz 167.60000 2.456201193878E-016 3.813806783316E-005 -1.032771599807E+000 # Dipole moment [system] +kickz 167.80000 2.712440439518E-016 3.813744187365E-005 -1.032778720750E+000 # Dipole moment [system] +kickz 168.00000 2.314916181501E-016 3.813697793494E-005 -1.032790649119E+000 # Dipole moment [system] +kickz 168.20000 2.040081041217E-016 3.813678287220E-005 -1.032805125913E+000 # Dipole moment [system] +kickz 168.40000 1.336059838639E-016 3.813674955526E-005 -1.032819109673E+000 # Dipole moment [system] +kickz 168.60000 2.055424501435E-017 3.813685295707E-005 -1.032833988884E+000 # Dipole moment [system] +kickz 168.80000 -8.074338085554E-017 3.813717415849E-005 -1.032848491779E+000 # 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Dipole moment [system] +kickz 173.00000 -2.126062635707E-016 3.813939684781E-005 -1.032642637998E+000 # Dipole moment [system] +kickz 173.20000 -2.104523174129E-016 3.814014351469E-005 -1.032666275330E+000 # Dipole moment [system] +kickz 173.40000 -2.002031206663E-016 3.814143431158E-005 -1.032694225518E+000 # Dipole moment [system] +kickz 173.60000 -1.059115490031E-016 3.814325033085E-005 -1.032721792302E+000 # Dipole moment [system] +kickz 173.80000 -3.066364055159E-017 3.814548061968E-005 -1.032746670747E+000 # Dipole moment [system] +kickz 174.00000 7.006225706260E-018 3.814798254869E-005 -1.032769499630E+000 # Dipole moment [system] +kickz 174.20000 1.030385143520E-016 3.815059672091E-005 -1.032787106422E+000 # Dipole moment [system] +kickz 174.40000 1.615373653799E-016 3.815311143070E-005 -1.032797038971E+000 # Dipole moment [system] +kickz 174.60000 1.573544446430E-016 3.815534012116E-005 -1.032801831403E+000 # Dipole moment [system] +kickz 174.80000 1.842557836726E-016 3.815710897511E-005 -1.032801676972E+000 # 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Dipole moment [system] +kickz 198.80000 -8.957618512277E-017 3.814324941718E-005 -1.032678897777E+000 # Dipole moment [system] +kickz 199.00000 -9.568930782486E-017 3.814513475257E-005 -1.032684880297E+000 # Dipole moment [system] +kickz 199.20000 -1.002706617057E-016 3.814709307348E-005 -1.032692874189E+000 # Dipole moment [system] +kickz 199.40000 -9.746763705456E-017 3.814905498441E-005 -1.032702486320E+000 # Dipole moment [system] +kickz 199.60000 ### Checks passed ### +kickz 199.60000 ### Estimated time remaining: 0 second(s) ### +kickz 199.60000 -1.025345965156E-016 3.815070259691E-005 -1.032711206423E+000 # Dipole moment [system] +kickz 199.80000 -1.322153370087E-016 3.815184465945E-005 -1.032720572858E+000 # Dipole moment [system] +kickz 200.00000 ### Propagation finished ### + + Task times cpu: 21.2s wall: 21.4s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 2.82e+05 2.82e+05 5.08e+05 7.87e+05 4794 147 0 0 +number of processes/call 2.32e+00 1.34e+00 1.34e+00 2.67e+00 0.00e+00 +bytes total: 7.12e+08 4.84e+08 1.79e+06 5.17e+04 0.00e+00 0.00e+00 +bytes remote: 3.64e+08 1.12e+08 1.15e+06 -3.65e+04 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 62496 bytes + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 20 35 + current total bytes 0 0 + maximum total bytes 80096 22510112 + maximum total K-bytes 81 22511 + maximum total M-bytes 1 23 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS & CONTRIBUTORS + ---------------------- + E. 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, F. Aquino, S. Hirata, M. T. Hackler, K. Lopata, + J. Mullin, P. Nichols, R. Peverati, Y. Zhao, P.-D. Fan, R. J. Harrison, + M. Dupuis, 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. 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, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, + G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. + + Total times cpu: 63.9s wall: 65.6s