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shorttitle = {Automerization reaction of cyclobutadiene and its barrier height}, + pages = {064310}, + number = {6}, + journaltitle = {The Journal of Chemical Physics}, + shortjournal = {J. Chem. Phys.}, + author = {Eckert-Maksić, Mirjana and Vazdar, Mario and Barbatti, Mario and Lischka, Hans and Maksić, Zvonimir B.}, + urldate = {2021-03-25}, + date = {2006-08-11}, + note = {Publisher: American Institute of Physics}, + file = {Snapshot:/Users/monino/Zotero/storage/3SREAKR9/1.html:text/html} +} + +@online{noauthor_aromaticity_nodate, + title = {Aromaticity and Antiaromaticity: Electronic and Structural Aspects {\textbar} Wiley}, + url = {https://www.wiley.com/en-us/Aromaticity+and+Antiaromaticity%3A+Electronic+and+Structural+Aspects-p-9780471593829}, + shorttitle = {Aromaticity and Antiaromaticity}, + abstract = {Designed to assist chemists in integrating the results of calculations on molecules and ions into their general body of chemical knowledge. Contains recent contributions from theoretical and computational chemistry to the development of the concept of aromaticity (antiaromaticity) and its expansion into new areas such as organometallic and cluster compounds and three-dimensional structures. Updates the modern status of aromaticity and covers basic principles and experimental applications.}, + titleaddon = {Wiley.com}, + urldate = {2021-03-25}, + langid = {english}, + file = {Snapshot:/Users/monino/Zotero/storage/HGW4QMJY/Aromaticity+and+Antiaromaticity+Electronic+and+Structural+Aspects-p-9780471593829.html:text/html} +} + +@article{baeyer_ueber_1885, + title = {Ueber Polyacetylenverbindungen}, + volume = {18}, + rights = {Copyright © 1885 {WILEY}‐{VCH} Verlag {GmbH} \& Co. {KGaA}, Weinheim}, + issn = {1099-0682}, + url = {https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cber.18850180296}, + doi = {https://doi.org/10.1002/cber.18850180296}, + pages = {2269--2281}, + number = {2}, + journaltitle = {Berichte der deutschen chemischen Gesellschaft}, + author = {Baeyer, Adolf}, + urldate = {2021-03-25}, + date = {1885}, + langid = {english}, + note = {\_eprint: https://chemistry-europe.onlinelibrary.wiley.com/doi/pdf/10.1002/cber.18850180296}, + file = {Snapshot:/Users/monino/Zotero/storage/NBII27D5/cber.html:text/html;Version soumise:/Users/monino/Zotero/storage/WM8EG65P/Baeyer - 1885 - Ueber Polyacetylenverbindungen.pdf:application/pdf} +} + +@article{reeves_further_1969, + title = {Further experiments pertaining to the ground state of cyclobutadiene}, + pages = {3}, + journaltitle = {Journal of the American Chemical Society}, + author = {Reeves, P C and Henery, J and Pettit, R}, + date = {1969}, + langid = {english}, + file = {Reeves et al. - 1969 - Further experiments pertaining to the ground state.pdf:/Users/monino/Zotero/storage/D2DINS7E/Reeves et al. - 1969 - Further experiments pertaining to the ground state.pdf:application/pdf} +} + +@article{irngartinger_bonding_1983, + title = {Bonding Electron Density Distribution in Tetra-tert-butylcyclobutadiene— A Molecule with an Obviously Non-Square Four-Membered ring}, + volume = {22}, + rights = {Copyright © 1983 by Verlag Chemie, {GmbH}, Germany}, + issn = {1521-3773}, + url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.198304031}, + doi = {https://doi.org/10.1002/anie.198304031}, + pages = {403--404}, + number = {5}, + journaltitle = {Angewandte Chemie International Edition in English}, + author = {Irngartinger, Hermann and Nixdorf, Matthias}, + urldate = {2021-03-25}, + date = {1983}, + langid = {english}, + note = {\_eprint: https://onlinelibrary.wiley.com/doi/pdf/10.1002/anie.198304031}, + file = {Full Text PDF:/Users/monino/Zotero/storage/7GLS7QBG/Irngartinger et Nixdorf - 1983 - Bonding Electron Density Distribution in Tetra-ter.pdf:application/pdf} +} + +@article{ermer_three_1983, + title = {Three Arguments Supporting a Rectangular Structure for Tetra-tert-butylcyclobutadiene}, + volume = {22}, + rights = {Copyright © 1983 by Verlag Chemie, {GmbH}, Germany}, + issn = {1521-3773}, + url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.198304021}, + doi = {https://doi.org/10.1002/anie.198304021}, + pages = {402--403}, + number = {5}, + journaltitle = {Angewandte Chemie International Edition in English}, + author = {Ermer, Otto and Heilbronner, Edgar}, + urldate = {2021-03-25}, + date = {1983}, + langid = {english}, + note = {\_eprint: https://onlinelibrary.wiley.com/doi/pdf/10.1002/anie.198304021}, + file = {Full Text PDF:/Users/monino/Zotero/storage/8VZ7BN4I/Ermer et Heilbronner - 1983 - Three Arguments Supporting a Rectangular Structure.pdf:application/pdf;Snapshot:/Users/monino/Zotero/storage/WN6RRMGU/anie.html:text/html} +} + +@article{kreile_uv_1986, + title = {Uv photoelectron spectrum of cyclobutadiene. free cyclobutadiene stable up to high temperatures}, + volume = {124}, + issn = {0009-2614}, + url = {https://www.sciencedirect.com/science/article/pii/0009261486851338}, + doi = {10.1016/0009-2614(86)85133-8}, + abstract = {The Hel photoelectron spectrum of cyclobutadiene ({CB}) has been obtained under conditions which demonstrate that free {CB} is stable up to temperatures of several hundred °C. A new experimental argument for the rectangular geometry of {CB} is presented. Shake-up structures are unimportant for the interpretation of the {PE} spectrum of {CB}. {LNDO}/S {PERTCI}, {MNDO} {PERTCI} and previous experimental vertical ionization energy estimates accord with the experimental data.}, + pages = {140--146}, + number = {2}, + journaltitle = {Chemical Physics Letters}, + shortjournal = {Chemical Physics Letters}, + author = {Kreile, Jürgen and Münzel, Norbert and Schweig, Armin and Specht, Harald}, + urldate = {2021-03-25}, + date = {1986-02-14}, + langid = {english} +} + +@article{bally_cyclobutadiene_1980, + title = {Cyclobutadiene}, + volume = {36}, + issn = {0040-4020}, + url = {https://www.sciencedirect.com/science/article/pii/0040402080870037}, + doi = {10.1016/0040-4020(80)87003-7}, + pages = {343--370}, + number = {3}, + journaltitle = {Tetrahedron}, + shortjournal = {Tetrahedron}, + author = {Bally, Thomas and Masamune, Satoru}, + urldate = {2021-03-25}, + date = {1980-01-01}, + langid = {english} +} \ No newline at end of file diff --git a/Manuscript/CBD.log b/Manuscript/CBD.log new file mode 100644 index 0000000..50f36b3 --- /dev/null +++ b/Manuscript/CBD.log @@ -0,0 +1,853 @@ +This is pdfTeX, Version 3.14159265-2.6-1.40.21 (TeX Live 2020) (preloaded format=pdflatex 2020.10.4) 25 MAR 2021 14:52 +entering extended mode + restricted \write18 enabled. + %&-line parsing enabled. +**CBD.tex +(./CBD.tex +LaTeX2e <2020-02-02> patch level 5 +L3 programming layer <2020-03-06> +(/usr/local/texlive/2020/texmf-dist/tex/latex/revtex/revtex4-1.cls +Document Class: revtex4-1 2010/07/25/20:33:00 4.1r (http://publish.aps.org/revt +ex4/ for documentation) + Copyright (c) 2009 The American Physical Society. + mailto:revtex@aps.org + Licensed under the LPPL: +http://www.ctan.org/tex-archive/macros/latex/base/lppl.txt + Arthur Ogawa + Based on work by David Carlisle . +ltxutil[2010/07/25/20:33:00 4.1r utilities package (portions licensed from W. 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parabola (1,1.5) parabola[bend at end] (2,0); +%\draw (0,0) sin (1,1) cos (2,0) sin (3,-1) cos (4,0) sin (5,1); +%\end{tikzpicture} + + +%\begin{tikzpicture} +%\draw (0,0) -- (0.5,0); +%\draw (0,0) cos(2,0); +%\end{tikzpicture} + +%\begin{tikzpicture} + % \begin{axis}[ + % axis x line=none, + % axis y line=none, + % domain=-90:270, + % xtick={-360, -330, ..., 360}, + % samples=1001, + % xticklabels=\empty, + %] + % \addplot [black] {3*sin(x)}; + % \end{axis} + %\draw (0,0) -- (0.5,0); +%\end{tikzpicture} + + \begin{center} + \begin{tikzpicture}[scale=1] +%grid% +%\draw [very thin,gray] (-3,-3) grid (3,3); + +%curves% + \draw[line width=1.5] plot[domain=-1.1*pi:1.1*pi,smooth] (\x,{1.5*cos(\x r)}); + \node[fill=none, text=black, circle, draw=black,line width=1.5] at (2.5,0) {S}; + + %\draw[line width=1.5,scale=0.7,domain=-3:3, smooth, variable=\x, red] plot ({\x}, {\x*\x +4.3});% + + \draw[line width=1.5,red] plot[domain=-3.2:3.2,smooth] (\x,{0.65*\x*\x +3.5}) ; + \node[fill=none, text=red, circle, draw=red,line width=1.5] at (2.5,6) {T}; + + \node[fill=white,rotate=0,inner sep=-1.25pt,outer sep=0,anchor=center,text=red] at (2.62,8) {$\approx$}; + + \node[fill=white,rotate=0,inner sep=-1.25pt,outer sep=0,anchor=center,text=red] at (-2.62,8) {$\approx$}; + +%states% + + %left% + \draw (-2.5,-1.5) -- (-3.5,-1.5); + \node[] at (-4.1,-1.5) {$^1$A$_{g}$}; + + \draw[red] (-2.5,9.5) -- (-3.5,9.5); + \node[red] at (-4.1,9.5) {$1~^3$B$_{1g}$}; + + + %right% + \draw (2.5,-1.5) -- (3.5,-1.5); + \node[] at (4.1,-1.5) {$^1$A$_{g}$}; + + \draw[red] (2.5,9.5) -- (3.5,9.5); + \node[red] at (4.1,9.5) {$1~^3$B$_{1g}$}; + + %above% + \draw (-0.5,1.5) -- (0.5,1.5); + \node[] at (1,1.4) {$^1$B$_{1g}$}; + + \draw[red] (-0.5,3.5) -- (0.5,3.5); + \node[red] at (1.1,3.5) {$1~^3$A$_{2g}$}; + +%geometry% + + %left% + \draw[line width=1.5] (-3.4,-1.7) rectangle (-2.5,-2.4); + \draw[line width=1.5] (-3.3,-1.8) -- (-3.3,-2.3); + \draw[line width=1.5] (-2.6,-1.8) -- (-2.6,-2.3); + \node[] at (-3,-2.9) {D$_{2h}$}; + + %right% + \draw[line width=1.5] (2.7,-1.7) rectangle (3.4,-2.6); + \draw[line width=1.5] (2.8,-1.8) -- (3.3,-1.8); + \draw[line width=1.5] (2.8,-2.5) -- (3.3,-2.5); + \node[] at (3,-2.9) {D$_{2h}$}; + + %above% + \node[] at (0,0.1) {D$_{4h}$}; + \draw[line width=1.5] (-0.4,0.4) rectangle (0.4,1.2); + \draw[dashed,line width=1.5] (0,0.8) circle (0.3cm); + + \node[] at (0,0.1) {D$_{4h}$}; + \draw[red,line width=1.5] (-0.4,4) rectangle (0.4,4.8); + \draw[dashed,red,line width=1.5] (0,4.4) circle (0.3cm); + + + + \end{tikzpicture} + \end{center} + + + % \begin{tikzpicture} + +%\draw (4,0.2) -- node[fill=white,rotate=90,inner sep=-1.25pt,outer sep=0,anchor=center]{$\approx$} (8,0.2); +%\draw (4,1.8) -- node[fill=white,rotate=0,inner sep=-1.25pt,outer sep=5]{ // } (8,1.8); +%\end{tikzpicture} +\end{document} diff --git a/Manuscript/figure2.png b/Manuscript/figure2.png new file mode 100644 index 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zR(JWd?Iqt9W`JQ`xR#^g=;k2GQAgI(x_v2kbb`a88a^(7X-AOpCXl6NIR7Y2Oyzo= zAmh{Wd~9Y>8?)(g5oji3%Icxc=(0cB38A*RnS@= zm2JGGJTHA8)P1q`jjr4djU1GHShXzWiRtNNIj{3umqoc%DyP0US_e~aXl;yBzC3^P z{v2Uked-BQ+UnEGJ-6d`&!uvz`|u-3?X)i6cQG&i%e?r<&tJYiy~*~?>wkH?d3b#N z@&5kt^*=n^e|dZV?e#xhfByRT?&0>!)8p&E{{24;f4}~P1;1Q>{r2K7Fctsv{_*Mh p)7y_XZ(jWM{_E!_9%b_{{$e)B-)%HsKfQVJ{{eZX5 Date: Thu, 25 Mar 2021 16:47:47 +0100 Subject: [PATCH 4/4] Toto AVDZ --- CIPSI/D4h/AVDZ/CBD_D4h_AVDZ.nofci.out | 7979 +++++++++++++++++++++++++ Notebooks/CBD.nb | 39 +- 2 files changed, 7999 insertions(+), 19 deletions(-) create mode 100644 CIPSI/D4h/AVDZ/CBD_D4h_AVDZ.nofci.out diff --git a/CIPSI/D4h/AVDZ/CBD_D4h_AVDZ.nofci.out b/CIPSI/D4h/AVDZ/CBD_D4h_AVDZ.nofci.out new file mode 100644 index 0000000..2d414b1 --- /dev/null +++ b/CIPSI/D4h/AVDZ/CBD_D4h_AVDZ.nofci.out @@ -0,0 +1,7979 @@ +Date: 14/03/2021 10:37:01 +=============== +Quantum Package +=============== + +Git Commit: Fixing zmq bug +Git Date : Tue Mar 2 14:27:22 2021 +0100 +Git SHA1 : ee9f4516b39d8dd8fa2476d3d5d738bacfd91718 +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.1.63:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009235 GB ] [ VIRT MEM : 0.141872 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000606 s ] [ CPU TIME: 0.015845 s ] <<<<< .. + +* mo_num 128 + MO map initialized: 34084896 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011234 GB ] [ VIRT MEM : 4.861340 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.057329 s ] [ CPU TIME: 0.255753 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011551 GB ] [ VIRT MEM : 4.861340 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.061362 s ] [ CPU TIME: 0.469667 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011551 GB ] [ VIRT MEM : 4.861340 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.063170 s ] [ CPU TIME: 0.575951 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011551 GB ] [ VIRT MEM : 4.861340 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.064419 s ] [ CPU TIME: 0.650730 s ] <<<<< .. + + AO map initialized : 43398586 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011986 GB ] [ VIRT MEM : 4.861340 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.082224 s ] [ CPU TIME: 1.710124 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011986 GB ] [ VIRT MEM : 4.861340 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.083922 s ] [ CPU TIME: 1.810328 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011986 GB ] [ VIRT MEM : 4.861340 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.084444 s ] [ CPU TIME: 1.841485 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012100 GB ] [ VIRT MEM : 4.861340 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.089625 s ] [ CPU TIME: 2.100572 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012142 GB ] [ VIRT MEM : 4.861340 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.092692 s ] [ CPU TIME: 2.288825 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012165 GB ] [ VIRT MEM : 4.861340 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.097056 s ] [ CPU TIME: 2.525026 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012165 GB ] [ VIRT MEM : 4.861340 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.157220 s ] [ CPU TIME: 6.666910 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012356 GB ] [ VIRT MEM : 4.861340 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.160053 s ] [ CPU TIME: 6.856677 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013851 GB ] [ VIRT MEM : 5.017826 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.232900 s ] [ CPU TIME: 9.758369 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.014057 GB ] [ VIRT MEM : 5.019787 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.238425 s ] [ CPU TIME: 10.104250 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.014118 GB ] [ VIRT MEM : 5.019787 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.240958 s ] [ CPU TIME: 10.275589 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.014130 GB ] [ VIRT MEM : 5.019787 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.243725 s ] [ CPU TIME: 10.462390 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.014133 GB ] [ VIRT MEM : 5.019787 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.246316 s ] [ CPU TIME: 10.637387 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.017702 0.000000 +C 6.000000 1.017702 0.000000 0.000000 +C 6.000000 -1.017702 0.000000 0.000000 +C 6.000000 0.000000 -1.017702 0.000000 +H 1.000000 0.000000 2.092429 0.000000 +H 1.000000 2.092429 0.000000 0.000000 +H 1.000000 0.000000 -2.092429 0.000000 +H 1.000000 -2.092429 0.000000 0.000000 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0747 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 244.073244094849 MB + Number of AO integrals : 21361963 + cpu time : 428.860237000000 s + wall time : 7.21287202835083 s ( x 59.4576245515416 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.244183 GB ] [ VIRT MEM : 5.339851 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.280317 s ] [ CPU TIME: 429.585259 s ] <<<<< .. + + Read mo_coef + Buffers : 73.84235 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 1.260044 GB ] [ VIRT MEM : 9.251820 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.413215 s ] [ CPU TIME: 436.538995 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 1.295895 GB ] [ VIRT MEM : 9.251820 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.415846 s ] [ CPU TIME: 436.728385 s ] <<<<< .. + + 50.00000 % in 4.09109282493591 s 152.788879394531 MB + 56.61765 % in 8.42470884323120 s 614.465057373047 MB + Molecular integrals provided: + Size of MO map 613.721057891846 MB + Number of MO integrals: 30316517 + cpu time : 738.291162000000 s + wall time : 13.7328419685364 s ( x 53.7609887080559 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.591309 GB ] [ VIRT MEM : 6.745323 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.046159 s ] [ CPU TIME: 1170.264540 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 1.591309 GB ] [ VIRT MEM : 6.745323 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.047171 s ] [ CPU TIME: 1170.334650 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 343 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.591309 GB ] [ VIRT MEM : 6.745323 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.049665 s ] [ CPU TIME: 1170.508507 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.591309 GB ] [ VIRT MEM : 6.745323 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.050299 s ] [ CPU TIME: 1170.552383 s ] <<<<< .. + +* Dimension of the psi arrays 100000 + Read psi_det +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 1.594551 GB ] [ VIRT MEM : 6.748310 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.059710 s ] [ CPU TIME: 1171.122614 s ] <<<<< .. + + Read psi_coef 343 2 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 1.594566 GB ] [ VIRT MEM : 6.748310 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.077813 s ] [ CPU TIME: 1172.346563 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.594566 GB ] [ VIRT MEM : 6.748310 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.078359 s ] [ CPU TIME: 1172.384647 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 3.497650 GB ] [ VIRT MEM : 8.655544 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.420521 s ] [ CPU TIME: 1246.978335 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 3.497650 GB ] [ VIRT MEM : 8.655544 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.421587 s ] [ CPU TIME: 1246.979953 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 3.497650 GB ] [ VIRT MEM : 8.655544 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.423076 s ] [ CPU TIME: 1246.982262 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 3.499493 GB ] [ VIRT MEM : 8.721764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.437555 s ] [ CPU TIME: 1247.899049 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 3.499493 GB ] [ VIRT MEM : 8.721764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.827250 s ] [ CPU TIME: 1260.754333 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 3.499493 GB ] [ VIRT MEM : 8.721764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.827775 s ] [ CPU TIME: 1260.754702 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 3.499493 GB ] [ VIRT MEM : 8.721764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.195473 s ] [ CPU TIME: 1274.372596 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 3.499660 GB ] [ VIRT MEM : 8.721764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.561766 s ] [ CPU TIME: 1300.223933 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.499660 GB ] [ VIRT MEM : 8.721764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.562036 s ] [ CPU TIME: 1300.244203 s ] <<<<< .. + +* Nuclear repulsion energy 99.44981960704467 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 3.499660 GB ] [ VIRT MEM : 8.721764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.562712 s ] [ CPU TIME: 1300.291195 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 3.503960 GB ] [ VIRT MEM : 8.726250 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.582392 s ] [ CPU TIME: 1301.670480 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.504265 GB ] [ VIRT MEM : 8.726315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.620184 s ] [ CPU TIME: 1304.286834 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.504265 GB ] [ VIRT MEM : 8.729301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.635445 s ] [ CPU TIME: 1305.354062 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 3.504265 GB ] [ VIRT MEM : 8.729301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.636094 s ] [ CPU TIME: 1305.399904 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.504265 GB ] [ VIRT MEM : 8.729301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.636709 s ] [ CPU TIME: 1305.443153 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.504265 GB ] [ VIRT MEM : 8.729301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.637299 s ] [ CPU TIME: 1305.484844 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.504265 GB ] [ VIRT MEM : 8.729301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.637878 s ] [ CPU TIME: 1305.525757 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.504265 GB ] [ VIRT MEM : 8.729301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.638501 s ] [ CPU TIME: 1305.569529 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 3.504265 GB ] [ VIRT MEM : 8.729301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.639081 s ] [ CPU TIME: 1305.610643 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 3.504265 GB ] [ VIRT MEM : 8.729301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.640078 s ] [ CPU TIME: 1305.680423 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 3.504265 GB ] [ VIRT MEM : 8.729301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.640677 s ] [ CPU TIME: 1305.722749 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of configurations 176 +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 3.511459 GB ] [ VIRT MEM : 8.741032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.643092 s ] [ CPU TIME: 1305.892562 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.511459 GB ] [ VIRT MEM : 8.741032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.647958 s ] [ CPU TIME: 1306.237214 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.520924 GB ] [ VIRT MEM : 8.741032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.714379 s ] [ CPU TIME: 1310.977854 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 3.520924 GB ] [ VIRT MEM : 8.741032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.717368 s ] [ CPU TIME: 1311.189625 s ] <<<<< .. + + + !!!!!!!! WARNING !!!!!!!!! + Within the 352 determinants selected + and the 16 states requested + We did not find only states with S^2 values close to 0.000000000000000E+000 + We will then set the first N_states eigenvectors of the H matrix + as the CI_eigenvectors + You should consider more states and maybe ask for s2_eig to be .True. or just + enlarge the CI space + + +.. >>>>> [ RES MEM : 3.583355 GB ] [ VIRT MEM : 8.874889 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.791044 s ] [ CPU TIME: 1316.431192 s ] <<<<< .. + +* Energy of state 1 -153.6518572702904 +* S^2 of state 1 0.5646981903934061E-25 +* Energy of state 2 -153.6628671918862 +* S^2 of state 2 2.000000000000000 +* Saved determinants 352 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.583736 GB ] [ VIRT MEM : 8.875259 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.940644 s ] [ CPU TIME: 1326.774082 s ] <<<<< .. + +* Number of generators 318 +* Number of comb teeth 1 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 3.583736 GB ] [ VIRT MEM : 8.875263 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.941319 s ] [ CPU TIME: 1326.822652 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 3.583736 GB ] [ VIRT MEM : 8.875263 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.942080 s ] [ CPU TIME: 1326.876974 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 1.001365 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 3.583736 GB ] [ VIRT MEM : 8.875263 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.942920 s ] [ CPU TIME: 1326.936270 s ] <<<<< .. + +* Number of unique beta determinants 177 +* Number of unique alpha determinants 177 + +.. >>>>> [ RES MEM : 3.584232 GB ] [ VIRT MEM : 8.876762 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.944490 s ] [ CPU TIME: 1327.046608 s ] <<<<< .. + +* Number of selectors 318 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 3.589245 GB ] [ VIRT MEM : 8.887329 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.950748 s ] [ CPU TIME: 1327.489595 s ] <<<<< .. + +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6518572702904 +* PT2 Energy denominator -153.6628671918862 +* Estimated memory/thread (Gb) 0.5245208740234375E-04 +* Number of active MOs 124 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 3.595158 GB ] [ VIRT MEM : 8.894611 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.981684 s ] [ CPU TIME: 1329.065094 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.598495 GB ] [ VIRT MEM : 8.894611 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.985038 s ] [ CPU TIME: 1329.283656 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.599216 GB ] [ VIRT MEM : 8.894611 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.986009 s ] [ CPU TIME: 1329.348458 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.599216 GB ] [ VIRT MEM : 8.894611 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.986830 s ] [ CPU TIME: 1329.403188 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.599468 GB ] [ VIRT MEM : 8.898521 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.987862 s ] [ CPU TIME: 1329.471658 s ] <<<<< .. + + Overlap of perturbed states: + 0.470538923227925 2.451644549472682E-014 + 2.451644549472682E-014 0.394975590387668 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 1.001365 +* Correlation ratio 0.8591757946339953E-01 + +Summary at N_det = 352 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.65185727 -153.66286719 +# Excit. (au) 0.00000000 -0.01100992 +# Excit. (eV) 0.00000000 -0.29959534 +# PT2 -0.74415326 0.00000000 -0.74503106 0.00000000 +# rPT2 -0.50604118 0.00000000 -0.53408179 0.00000000 +# +# E+PT2 -154.39601053 0.00000000 -154.40789825 0.00000000 +# E+rPT2 -154.15789845 0.00000000 -154.19694898 0.00000000 +# Excit. (au) 0.00000000 0.00000000 -0.01188773 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 -0.32348163 0.00000000 +# ============ ============================= ============================= + + N_det = 352 + N_states = 2 + N_cfg = 176 + + * State 1 + < S^2 > = 5.646981903934061E-026 + E = -153.651857270290 + Variance = 1.64926239955802 +/- 0.000000000000000E+000 + PT norm = 0.685958397592686 +/- 0.000000000000000E+000 + PT2 = -0.744153256516438 +/- 0.000000000000000E+000 + rPT2 = -0.506041183107874 +/- 0.000000000000000E+000 + E+PT2 = -154.396010526807 +/- 0.000000000000000E+000 + E+rPT2 = -154.157898453398 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 2.00000000000000 + E = -153.662867191886 + Variance = 1.62371001874560 +/- 0.000000000000000E+000 + PT norm = 0.628470834953913 +/- 0.000000000000000E+000 + PT2 = -0.745031061032869 +/- 0.000000000000000E+000 + rPT2 = -0.534081790510630 +/- 0.000000000000000E+000 + E+PT2 = -154.407898252919 +/- 0.000000000000000E+000 + E+rPT2 = -154.196948982397 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = -1.100992159572911E-002 -0.299595343531088 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = -1.188772611217104E-002 -0.323481630401520 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = -3.905052899849049E-002 -1.06261943363082 +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 3.607208 GB ] [ VIRT MEM : 8.902431 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.833860 s ] [ CPU TIME: 1527.239981 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.671131718455 + Vee = 149.924566953465 + Vecp = 0.000000000000000E+000 + T = 153.644887887655 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.659018241504 + Vee = 149.911626235672 + Vecp = 0.000000000000000E+000 + T = 153.634705206901 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.623795 GB ] [ VIRT MEM : 8.925892 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.883666 s ] [ CPU TIME: 1530.564435 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.623798 GB ] [ VIRT MEM : 8.925892 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.899718 s ] [ CPU TIME: 1531.665403 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.623798 GB ] [ VIRT MEM : 8.925892 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.902837 s ] [ CPU TIME: 1531.872333 s ] <<<<< .. + +* Saved determinants 852 + Diagonalization of H using Lapack + + !!!!!!!! WARNING !!!!!!!!! + Within the 852 determinants selected + and the 16 states requested + We did not find only states with S^2 values close to 0.000000000000000E+000 + We will then set the first N_states eigenvectors of the H matrix + as the CI_eigenvectors + You should consider more states and maybe ask for s2_eig to be .True. or just + enlarge the CI space + + +.. >>>>> [ RES MEM : 4.045902 GB ] [ VIRT MEM : 9.488022 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.716975 s ] [ CPU TIME: 1583.526357 s ] <<<<< .. + +* Energy of state 1 -153.7944992906712 +* S^2 of state 1 0.1281789581295877E-17 +* Energy of state 2 -153.7912648640302 +* S^2 of state 2 2.000000000000000 +* Saved determinants 852 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.045906 GB ] [ VIRT MEM : 9.488022 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.789179 s ] [ CPU TIME: 1587.984115 s ] <<<<< .. + +* Number of generators 817 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.010613 1.000000 +* Number of unique beta determinants 387 +* Number of unique alpha determinants 387 + +.. >>>>> [ RES MEM : 4.045906 GB ] [ VIRT MEM : 9.488022 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.790990 s ] [ CPU TIME: 1588.113723 s ] <<<<< .. + +* Number of selectors 817 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7944992906712 +* PT2 Energy denominator -153.7912648640302 +* Estimated memory/thread (Gb) 0.1269578933715820E-03 + Overlap of perturbed states: + 0.193180385635286 -2.790496816725582E-011 + -2.790496816725582E-011 0.191165353629316 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.010613 1.000000 +* Correlation ratio 0.3127511399761799 + +Summary at N_det = 852 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.79449929 -153.79126486 +# Excit. (au) 0.00000000 0.00323443 +# Excit. (eV) 0.00000000 0.08801327 +# PT2 -0.49870823 0.00000000 -0.48156250 0.00000000 +# rPT2 -0.41796549 0.00000000 -0.40427847 0.00000000 +# +# E+PT2 -154.29320752 0.00000000 -154.27282737 0.00000000 +# E+rPT2 -154.21246478 0.00000000 -154.19554333 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.02038015 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 0.55457238 0.00000000 +# ============ ============================= ============================= + + N_det = 852 + N_states = 2 + N_cfg = 257 + + * State 1 + < S^2 > = 1.281789581295877E-018 + E = -153.794499290671 + Variance = 1.36712291105109 +/- 0.000000000000000E+000 + PT norm = 0.439522906837955 +/- 0.000000000000000E+000 + PT2 = -0.498708228209028 +/- 0.000000000000000E+000 + rPT2 = -0.417965493074629 +/- 0.000000000000000E+000 + E+PT2 = -154.293207518880 +/- 0.000000000000000E+000 + E+rPT2 = -154.212464783746 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 2.00000000000000 + E = -153.791264864030 + Variance = 1.35670892440804 +/- 0.000000000000000E+000 + PT norm = 0.437224603183897 +/- 0.000000000000000E+000 + PT2 = -0.481562503749083 +/- 0.000000000000000E+000 + rPT2 = -0.404278467537549 +/- 0.000000000000000E+000 + E+PT2 = -154.272827367779 +/- 0.000000000000000E+000 + E+rPT2 = -154.195543331568 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 3.234426640943866E-003 8.801326623393703E-002 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 2.038015110090069E-002 0.554572375216399 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 1.692145217802676E-002 0.460456346963211 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.976177229314 + Vee = 149.854451208148 + Vecp = 0.000000000000000E+000 + T = 153.877407123450 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.870078110614 + Vee = 149.797973535318 + Vecp = 0.000000000000000E+000 + T = 153.831020104221 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5060 -154.47141073 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.5341 -154.19116537 0.28024537 7.62586782 + =========== =================== =================== =================== + +* Number of unique alpha determinants 793 +* Number of unique beta determinants 793 +* Saved determinants 2062 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.645813 GB ] [ VIRT MEM : 9.082062 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.726636 s ] [ CPU TIME: 2137.917308 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 3.645813 GB ] [ VIRT MEM : 9.082062 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.727448 s ] [ CPU TIME: 2137.975225 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.645813 GB ] [ VIRT MEM : 9.082062 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.728035 s ] [ CPU TIME: 2138.017083 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 3.645813 GB ] [ VIRT MEM : 9.082062 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.728646 s ] [ CPU TIME: 2138.059686 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.645813 GB ] [ VIRT MEM : 9.082062 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.728917 s ] [ CPU TIME: 2138.079397 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 16 +* Number of determinants 2062 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1609984785318375E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 0 -153.7944992907 -0.000000 0.348E-01 -153.7912648640 2.000000 0.347E-01 + 1 -153.8609127243 0.000136 0.476E-03 -153.8584423827 1.999959 0.434E-03 + 2 -153.8617203093 0.000003 0.111E-04 -153.8592263472 2.000000 0.989E-05 + 3 -153.8617397967 0.000000 0.451E-06 -153.8592442350 2.000000 0.319E-06 + 4 -153.8617404780 0.000000 0.404E-07 -153.8592447522 2.000000 0.172E-07 + 5 -153.8617405517 0.000000 0.756E-08 -153.8592447843 2.000000 0.220E-08 + 6 -153.8617405682 0.000000 0.130E-08 -153.8592447887 2.000000 0.318E-09 + 7 -153.8617405707 0.000000 0.146E-09 -153.8592447894 2.000000 0.244E-10 + 8 -153.8617405710 0.000000 0.149E-10 -153.8592447894 2.000000 0.231E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.662556 GB ] [ VIRT MEM : 9.211830 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.035919 s ] [ CPU TIME: 2159.804456 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.659023 GB ] [ VIRT MEM : 9.206764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.036785 s ] [ CPU TIME: 2159.865523 s ] <<<<< .. + +* Energy of state 1 -153.8617405709961 +* S^2 of state 1 0.1587393371125533E-09 +* Energy of state 2 -153.8592447894046 +* S^2 of state 2 2.000000048820095 +* Saved determinants 2062 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.659023 GB ] [ VIRT MEM : 9.206764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.143188 s ] [ CPU TIME: 2165.636245 s ] <<<<< .. + +* Number of generators 2025 +* Number of comb teeth 62 + Using 1/c_max^2 weight in selection + # Total weight 1.010559 1.000000 + +.. >>>>> [ RES MEM : 3.659023 GB ] [ VIRT MEM : 9.206764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.151928 s ] [ CPU TIME: 2166.254071 s ] <<<<< .. + +* Number of selectors 2025 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8617405709961 +* PT2 Energy denominator -153.8592447894046 + +.. >>>>> [ RES MEM : 3.659023 GB ] [ VIRT MEM : 9.206764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.155382 s ] [ CPU TIME: 2166.498484 s ] <<<<< .. + +* Number of generators 2004 +* Number of comb teeth 51 + +.. >>>>> [ RES MEM : 3.659023 GB ] [ VIRT MEM : 9.206764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.163917 s ] [ CPU TIME: 2167.099922 s ] <<<<< .. + +* Number of selectors 2004 +* pt2_n_tasks_max 1 +* Number of tasks 2004 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4034179106354713E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -154.265710 0.174E-03 1.204073 0.713E-03 0.144679 0.532E-04 4.9629 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.668522 GB ] [ VIRT MEM : 9.214554 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.967101 s ] [ CPU TIME: 2563.365502 s ] <<<<< .. + +* Number of generators 2014 +* Number of comb teeth 52 + +.. >>>>> [ RES MEM : 3.668522 GB ] [ VIRT MEM : 9.214554 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.976000 s ] [ CPU TIME: 2563.920897 s ] <<<<< .. + +* Number of selectors 2014 +* pt2_n_tasks_max 1 +* Number of tasks 2014 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4034261323511600E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -154.250559 0.555E-03 1.191982 0.189E-02 0.142323 0.155E-03 4.8080 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.144660674744848 1.204651128103325E-004 + 1.204651128103325E-004 0.142311125651142 + ------- + +.. >>>>> [ RES MEM : 3.668549 GB ] [ VIRT MEM : 9.214554 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.745760 s ] [ CPU TIME: 2951.709148 s ] <<<<< .. + +* Number of generators 2025 +* Number of comb teeth 62 + Using 1/c_max^2 weight in selection + # Total weight 1.010559 1.000000 + +.. >>>>> [ RES MEM : 3.668549 GB ] [ VIRT MEM : 9.214554 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.753020 s ] [ CPU TIME: 2952.178060 s ] <<<<< .. + +* Number of selectors 2025 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.010559 1.000000 +* Correlation ratio 0.4218224527474619 + +Summary at N_det = 2062 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.86174057 -153.85924479 +# Excit. (au) 0.00000000 0.00249578 +# Excit. (eV) 0.00000000 0.06791370 +# PT2 -0.40392190 0.00011702 -0.39121882 0.00018857 +# rPT2 -0.35287480 0.00010223 -0.34248010 0.00016508 +# +# E+PT2 -154.26566248 0.00011702 -154.25046361 0.00018857 +# E+rPT2 -154.21461537 0.00010223 -154.20172489 0.00016508 +# Excit. (au) 0.00000000 0.00016549 0.01519886 0.00022193 +# Excit. (eV) 0.00000000 0.00450310 0.41358224 0.00603904 +# ============ ============================= ============================= + + N_det = 2062 + N_states = 2 + N_cfg = 384 + + * State 1 + < S^2 > = 1.587393371125533E-010 + E = -153.861740570996 + Variance = 1.20398407232305 +/- 4.701563118948451E-004 + PT norm = 0.380342838429815 +/- 4.979599117617368E-005 + PT2 = -0.403921904439355 +/- 1.170162414279209E-004 + rPT2 = -0.352874798052612 +/- 1.022278864031076E-004 + E+PT2 = -154.265662475435 +/- 1.170162414279209E-004 + E+rPT2 = -154.214615369049 +/- 1.022278864031076E-004 + + * State 2 + < S^2 > = 2.00000004882010 + E = -153.859244789405 + Variance = 1.19130213925450 +/- 6.640548670011288E-004 + PT norm = 0.377241468626054 +/- 7.544887165545951E-005 + PT2 = -0.391218824995941 +/- 1.885747092451202E-004 + rPT2 = -0.342480096893863 +/- 1.650817408765309E-004 + E+PT2 = -154.250463614401 +/- 1.885747092451202E-004 + E+rPT2 = -154.201724886298 +/- 1.650817408765309E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 2.495781591534296E-003 6.791370281731468E-002 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 1.519886103495072E-002 0.413582236118165 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 1.289048275029575E-002 0.350768039016236 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.954578609217 + Vee = 149.723363032274 + Vecp = 0.000000000000000E+000 + T = 153.919655398903 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.830257778025 + Vee = 149.659396629056 + Vecp = 0.000000000000000E+000 + T = 153.861796752520 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4180 -154.22627429 + -0.5060 -154.35865835 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4043 -154.23598242 -0.00970812 -0.26417161 + -0.5341 -154.20636609 0.15229226 4.14408521 + =========== =================== =================== =================== + +* Number of unique alpha determinants 1563 +* Number of unique beta determinants 1563 +* Saved determinants 4992 + +.. >>>>> [ RES MEM : 3.668980 GB ] [ VIRT MEM : 9.214554 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.009574 s ] [ CPU TIME: 2965.447389 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 16 +* Number of determinants 4992 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3479085862636566E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 0 -153.8617405710 0.000000 0.373E-01 -153.8592447894 2.000000 0.369E-01 + 1 -153.9335633633 0.000388 0.107E-02 -153.9321947629 1.999725 0.585E-03 + 2 -153.9349471594 0.000007 0.207E-04 -153.9333785592 2.000000 0.153E-04 + 3 -153.9349856754 0.000000 0.790E-06 -153.9334104156 2.000000 0.533E-06 + 4 -153.9349871318 0.000000 0.512E-07 -153.9334115116 2.000000 0.238E-07 + 5 -153.9349872275 0.000000 0.608E-08 -153.9334115599 2.000000 0.274E-08 + 6 -153.9349872401 0.000000 0.854E-09 -153.9334115656 2.000000 0.513E-09 + 7 -153.9349872419 0.000000 0.914E-10 -153.9334115669 2.000000 0.776E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.696442 GB ] [ VIRT MEM : 9.360031 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.220898 s ] [ CPU TIME: 2980.596417 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.688469 GB ] [ VIRT MEM : 9.345490 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.222358 s ] [ CPU TIME: 2980.701932 s ] <<<<< .. + +* Energy of state 1 -153.9349872418653 +* S^2 of state 1 0.4395933059672631E-10 +* Energy of state 2 -153.9334115668526 +* S^2 of state 2 1.999999962982898 +* Saved determinants 4992 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.688938 GB ] [ VIRT MEM : 9.345963 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.444218 s ] [ CPU TIME: 2992.033533 s ] <<<<< .. + +* Number of generators 4956 +* Number of comb teeth 82 + Using 1/c_max^2 weight in selection + # Total weight 1.009897 1.000000 + +.. >>>>> [ RES MEM : 3.688938 GB ] [ VIRT MEM : 9.345963 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.451382 s ] [ CPU TIME: 2992.547739 s ] <<<<< .. + +* Number of selectors 4956 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.9349872418653 +* PT2 Energy denominator -153.9334115668526 + +.. >>>>> [ RES MEM : 3.688938 GB ] [ VIRT MEM : 9.345963 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.456193 s ] [ CPU TIME: 2992.892279 s ] <<<<< .. + +* Number of generators 4919 +* Number of comb teeth 76 + +.. >>>>> [ RES MEM : 3.688938 GB ] [ VIRT MEM : 9.345963 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.461795 s ] [ CPU TIME: 2993.293801 s ] <<<<< .. + +* Number of selectors 4919 +* pt2_n_tasks_max 1 +* Number of tasks 4919 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7262635651975870E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -154.246105 0.115E-02 1.031604 0.384E-02 0.099461 0.353E-03 7.7800 + 8 -154.246135 0.411E-03 1.032427 0.146E-02 0.099416 0.128E-03 8.8366 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.732868 GB ] [ VIRT MEM : 9.387199 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.281806 s ] [ CPU TIME: 3688.292424 s ] <<<<< .. + +* Number of generators 4921 +* Number of comb teeth 77 + +.. >>>>> [ RES MEM : 3.732868 GB ] [ VIRT MEM : 9.387199 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.287684 s ] [ CPU TIME: 3688.709150 s ] <<<<< .. + +* Number of selectors 4921 +* pt2_n_tasks_max 1 +* Number of tasks 4921 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7262654479593039E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -154.234904 0.191E-03 1.017252 0.198E-02 0.097103 0.335E-04 7.4839 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 9.936444648942903E-002 -2.638446295345322E-004 + -2.638446295345322E-004 9.709279956989358E-002 + ------- + +.. >>>>> [ RES MEM : 3.732304 GB ] [ VIRT MEM : 9.385761 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66.728535 s ] [ CPU TIME: 4287.037695 s ] <<<<< .. + +* Number of generators 4956 +* Number of comb teeth 82 + Using 1/c_max^2 weight in selection + # Total weight 1.009897 1.000000 + +.. >>>>> [ RES MEM : 3.732304 GB ] [ VIRT MEM : 9.385761 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66.733595 s ] [ CPU TIME: 4287.400543 s ] <<<<< .. + +* Number of selectors 4956 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.009897 1.000000 +* Correlation ratio 0.5389352228193381 + +Summary at N_det = 4992 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.93498724 -153.93341157 +# Excit. (au) 0.00000000 0.00157568 +# Excit. (eV) 0.00000000 0.04287632 +# PT2 -0.31102403 0.00033533 -0.30150478 0.00012861 +# rPT2 -0.28291258 0.00030502 -0.27482158 0.00011723 +# +# E+PT2 -154.24601127 0.00033533 -154.23491635 0.00012861 +# E+rPT2 -154.21789982 0.00030502 -154.20823315 0.00011723 +# Excit. (au) 0.00000000 0.00047423 0.01109492 0.00035915 +# Excit. (eV) 0.00000000 0.01290453 0.30190836 0.00977298 +# ============ ============================= ============================= + + N_det = 4992 + N_states = 2 + N_cfg = 638 + + * State 1 + < S^2 > = 4.395933059672631E-011 + E = -153.934987241865 + Variance = 1.03216474993084 +/- 1.136372371095002E-003 + PT norm = 0.315221265921938 +/- 1.721300792835847E-004 + PT2 = -0.311024028797328 +/- 3.353330846757955E-004 + rPT2 = -0.282912577162662 +/- 3.050244946037737E-004 + E+PT2 = -154.246011270663 +/- 3.353330846757955E-004 + E+rPT2 = -154.217899819028 +/- 3.050244946037737E-004 + + * State 2 + < S^2 > = 1.99999996298290 + E = -153.933411566853 + Variance = 1.01769892507988 +/- 7.510065569977675E-004 + PT norm = 0.311597175163533 +/- 6.043115733849110E-005 + PT2 = -0.301504780464933 +/- 1.286100465708592E-004 + rPT2 = -0.274821583537086 +/- 1.172280472730107E-004 + E+PT2 = -154.234916347318 +/- 1.286100465708592E-004 + E+rPT2 = -154.208233150390 +/- 1.172280472730107E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 1.575675012645661E-003 4.287631774689907E-002 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 1.109492334504714E-002 0.301908359846985 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 9.666668638208031E-003 0.263043554514371 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.009547062369 + Vee = 149.651686463993 + Vecp = 0.000000000000000E+000 + T = 153.973053749466 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.880133537306 + Vee = 149.581620960453 + Vecp = 0.000000000000000E+000 + T = 153.915281402955 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3529 -154.23118145 + -0.4180 -154.22915829 + -0.5060 -154.30141374 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3425 -154.23466902 -0.00348757 -0.09490165 + -0.4043 -154.23520359 -0.00604530 -0.16450097 + -0.5341 -154.21693144 0.08448229 2.29888121 + =========== =================== =================== =================== + +* Number of unique alpha determinants 3246 +* Number of unique beta determinants 3246 +* Saved determinants 12064 + +.. >>>>> [ RES MEM : 3.733574 GB ] [ VIRT MEM : 9.385761 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.173319 s ] [ CPU TIME: 4308.425971 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 16 +* Number of determinants 12064 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7938596233725548E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 0 -153.9349872419 0.000000 0.299E-01 -153.9334115668 2.000000 0.293E-01 + 1 -154.0069854569 0.000392 0.561E-03 -154.0051235182 1.999990 0.401E-03 + 2 -154.0079653038 0.000006 0.137E-04 -154.0059810409 2.000000 0.115E-04 + 3 -154.0079941046 0.000000 0.809E-06 -154.0060057653 2.000000 0.605E-06 + 4 -154.0079956625 0.000000 0.462E-07 -154.0060069582 2.000000 0.318E-07 + 5 -154.0079957542 0.000000 0.431E-08 -154.0060070234 2.000000 0.219E-08 + 6 -154.0079957619 0.000000 0.655E-09 -154.0060070274 2.000000 0.249E-09 + 7 -154.0079957634 0.000000 0.107E-09 -154.0060070280 2.000000 0.381E-10 + 8 -154.0079957637 0.000000 0.984E-11 -154.0060070281 2.000000 0.434E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.804279 GB ] [ VIRT MEM : 9.756851 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.657698 s ] [ CPU TIME: 4343.163345 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.782749 GB ] [ VIRT MEM : 9.721687 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.660791 s ] [ CPU TIME: 4343.386188 s ] <<<<< .. + +* Energy of state 1 -154.0079957636993 +* S^2 of state 1 0.3393195217528642E-11 +* Energy of state 2 -154.0060070280718 +* S^2 of state 2 1.999999988634503 +* Saved determinants 12064 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.782749 GB ] [ VIRT MEM : 9.721687 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68.040435 s ] [ CPU TIME: 4360.167049 s ] <<<<< .. + +* Number of generators 12013 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.009540 1.000000 + +.. >>>>> [ RES MEM : 3.755318 GB ] [ VIRT MEM : 9.693817 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68.050591 s ] [ CPU TIME: 4360.896548 s ] <<<<< .. + +* Number of selectors 12013 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -154.0079957636993 +* PT2 Energy denominator -154.0060070280718 + +.. >>>>> [ RES MEM : 3.758083 GB ] [ VIRT MEM : 9.697552 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68.058628 s ] [ CPU TIME: 4361.473544 s ] <<<<< .. + +* Number of generators 11907 +* Number of comb teeth 99 + +.. >>>>> [ RES MEM : 3.754585 GB ] [ VIRT MEM : 9.693817 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68.061599 s ] [ CPU TIME: 4361.686770 s ] <<<<< .. + +* Number of selectors 11907 +* pt2_n_tasks_max 2 +* Number of tasks 12174 +* Number of fragmented tasks 267 +* Number of threads for PT2 72 +* Memory (Gb) 0.1505914400890470 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -154.239795 0.646E-03 0.859253 0.332E-02 0.066326 0.142E-03 6.9838 + 5 -154.239279 0.713E-03 0.856911 0.279E-02 0.066203 0.209E-03 8.7782 + 6 -154.239759 0.689E-03 0.858359 0.252E-02 0.066356 0.211E-03 10.2105 + 7 -154.239975 0.591E-03 0.859072 0.218E-02 0.066422 0.179E-03 11.5020 + 8 -154.239681 0.579E-03 0.857891 0.219E-02 0.066346 0.169E-03 13.2352 + 12 -154.239644 0.277E-03 0.857473 0.121E-02 0.066347 0.782E-04 14.6464 + 13 -154.239764 0.289E-03 0.857983 0.128E-02 0.066377 0.760E-04 15.9121 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.914989 GB ] [ VIRT MEM : 9.862640 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.310406 s ] [ CPU TIME: 5512.954492 s ] <<<<< .. + +* Number of generators 11960 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.914989 GB ] [ VIRT MEM : 9.862640 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.313958 s ] [ CPU TIME: 5513.206469 s ] <<<<< .. + +* Number of selectors 11960 +* pt2_n_tasks_max 2 +* Number of tasks 12262 +* Number of fragmented tasks 302 +* Number of threads for PT2 72 +* Memory (Gb) 0.1505956694483757 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -154.232733 0.632E-03 0.847513 0.228E-02 0.064815 0.210E-03 7.1173 + 5 -154.232483 0.268E-03 0.846450 0.109E-02 0.064768 0.841E-04 9.4809 + 6 -154.232398 0.245E-03 0.845602 0.129E-02 0.064775 0.733E-04 11.3675 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 6.637690784210272E-002 4.294057801514608E-005 + 4.294057801514608E-005 6.477503813854908E-002 + ------- + +.. >>>>> [ RES MEM : 3.916172 GB ] [ VIRT MEM : 9.860600 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.749042 s ] [ CPU TIME: 6324.186103 s ] <<<<< .. + +* Number of generators 12013 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.009540 1.000000 + +.. >>>>> [ RES MEM : 3.916172 GB ] [ VIRT MEM : 9.860600 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.751255 s ] [ CPU TIME: 6324.345472 s ] <<<<< .. + +* Number of selectors 12013 +* pt2_n_tasks_max 2 + Using 1/c_max^2 weight in selection + # Total weight 1.009540 1.000000 +* Correlation ratio 0.6500381456335819 + +Summary at N_det = 12064 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.00799576 -154.00600703 +# Excit. (au) 0.00000000 0.00198874 +# Excit. (eV) 0.00000000 0.05411627 +# PT2 -0.23176856 0.00028908 -0.22639069 0.00024455 +# rPT2 -0.21734207 0.00027109 -0.21261833 0.00022967 +# +# E+PT2 -154.23976432 0.00028908 -154.23239772 0.00024455 +# E+rPT2 -154.22533783 0.00027109 -154.21862536 0.00022967 +# Excit. (au) 0.00000000 0.00040882 0.00736660 0.00037865 +# Excit. (eV) 0.00000000 0.01112469 0.20045560 0.01030353 +# ============ ============================= ============================= + + N_det = 12064 + N_states = 2 + N_cfg = 1275 + + * State 1 + < S^2 > = 3.393195217528642E-012 + E = -154.007995763699 + Variance = 0.857983090995101 +/- 1.281022649732046E-003 + PT norm = 0.257637163161883 +/- 1.474726304314748E-004 + PT2 = -0.231768559341637 +/- 2.890825690423836E-004 + rPT2 = -0.217342065115268 +/- 2.710885493829427E-004 + E+PT2 = -154.239764323041 +/- 2.890825690423836E-004 + E+rPT2 = -154.225337828815 +/- 2.710885493829427E-004 + + * State 2 + < S^2 > = 1.99999998863450 + E = -154.006007028072 + Variance = 0.845602125299135 +/- 1.291888662211326E-003 + PT norm = 0.254509406778117 +/- 1.439942671054542E-004 + PT2 = -0.226390690359717 +/- 2.445508881853044E-004 + rPT2 = -0.212618329929574 +/- 2.296737615232142E-004 + E+PT2 = -154.232397718432 +/- 2.445508881853044E-004 + E+rPT2 = -154.218625358001 +/- 2.296737615232142E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 1.988735627463711E-003 5.411627397361559E-002 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 7.366604609392507E-003 0.200455599925867 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 6.712470813164950E-003 0.182655705740235 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.975742713901 + Vee = 149.524351988439 + Vecp = 0.000000000000000E+000 + T = 153.993575354718 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.872779270185 + Vee = 149.471183923752 + Vecp = 0.000000000000000E+000 + T = 153.945768711317 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2829 -154.24999209 + -0.3529 -154.24168037 + -0.4180 -154.23738508 + -0.5060 -154.27819454 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2748 -154.25414719 -0.00415511 -0.11306626 + -0.3425 -154.24539333 -0.00371296 -0.10103493 + -0.4043 -154.24236850 -0.00498342 -0.13560590 + -0.5341 -154.22768538 0.05050916 1.37442488 + =========== =================== =================== =================== + +* Number of unique alpha determinants 6776 +* Number of unique beta determinants 6776 +* Saved determinants 29128 + +.. >>>>> [ RES MEM : 3.926659 GB ] [ VIRT MEM : 9.865444 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96.496659 s ] [ CPU TIME: 6359.139398 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 16 +* Number of determinants 29128 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1854209341108799 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 0 -154.0079816962 0.000006 0.216E-01 -154.0060070281 2.000000 0.211E-01 + 1 -154.0703003877 0.000027 0.336E-03 -154.0676728865 2.000002 0.329E-03 + 2 -154.0711435958 0.000001 0.125E-04 -154.0685079531 2.000000 0.118E-04 + 3 -154.0711719503 0.000000 0.688E-06 -154.0685357061 2.000000 0.613E-06 + 4 -154.0711734334 0.000000 0.446E-07 -154.0685370718 2.000000 0.350E-07 + 5 -154.0711735309 0.000000 0.327E-08 -154.0685371477 2.000000 0.215E-08 + 6 -154.0711735380 0.000000 0.296E-09 -154.0685371523 2.000000 0.165E-09 + 7 -154.0711735386 0.000000 0.397E-10 -154.0685371526 2.000000 0.175E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.051884 GB ] [ VIRT MEM : 10.165550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 97.692442 s ] [ CPU TIME: 6444.548299 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.005074 GB ] [ VIRT MEM : 10.082047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 97.698543 s ] [ CPU TIME: 6444.987169 s ] <<<<< .. + +* Energy of state 1 -154.0711735386145 +* S^2 of state 1 0.1726895738774451E-10 +* Energy of state 2 -154.0685371526484 +* S^2 of state 2 1.999999927116594 +* Saved determinants 29128 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.945641 GB ] [ VIRT MEM : 10.020725 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98.655973 s ] [ CPU TIME: 6485.469709 s ] <<<<< .. + +* Number of generators 29034 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.010368 1.000000 + +.. >>>>> [ RES MEM : 3.945641 GB ] [ VIRT MEM : 10.020725 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98.666768 s ] [ CPU TIME: 6486.245205 s ] <<<<< .. + +* Number of selectors 29034 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -154.0711735386145 +* PT2 Energy denominator -154.0685371526484 + +.. >>>>> [ RES MEM : 3.957153 GB ] [ VIRT MEM : 10.031113 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98.684604 s ] [ CPU TIME: 6487.525956 s ] <<<<< .. + +* Number of generators 28788 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.957153 GB ] [ VIRT MEM : 10.031113 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98.686858 s ] [ CPU TIME: 6487.687969 s ] <<<<< .. + +* Number of selectors 28788 +* pt2_n_tasks_max 3 +* Number of tasks 29448 +* Number of fragmented tasks 330 +* Number of threads for PT2 72 +* Memory (Gb) 0.3386478228867054 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -154.239203 0.108E-02 0.687164 0.242E-02 0.043556 0.448E-03 9.3030 + 4 -154.239113 0.719E-03 0.685632 0.254E-02 0.043583 0.296E-03 10.4577 + 5 -154.238733 0.631E-03 0.684332 0.245E-02 0.043470 0.243E-03 12.2808 + 6 -154.238539 0.536E-03 0.683277 0.232E-02 0.043436 0.197E-03 13.4275 + 7 -154.238543 0.503E-03 0.683164 0.204E-02 0.043436 0.175E-03 15.1407 + 9 -154.238250 0.530E-03 0.682398 0.180E-02 0.043349 0.180E-03 17.7005 + 11 -154.238140 0.445E-03 0.681988 0.169E-02 0.043313 0.142E-03 20.1075 + 14 -154.238545 0.475E-03 0.683764 0.169E-02 0.043411 0.145E-03 22.2207 + 16 -154.238581 0.464E-03 0.683961 0.175E-02 0.043424 0.134E-03 23.2397 + 17 -154.238690 0.449E-03 0.684361 0.169E-02 0.043455 0.130E-03 24.9692 + 19 -154.238430 0.405E-03 0.683586 0.155E-02 0.043374 0.115E-03 27.1791 + 20 -154.238447 0.342E-03 0.683510 0.126E-02 0.043384 0.100E-03 28.7723 + 24 -154.238340 0.297E-03 0.683526 0.107E-02 0.043332 0.909E-04 30.5247 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 4.394699 GB ] [ VIRT MEM : 10.480682 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 130.928386 s ] [ CPU TIME: 8772.718424 s ] <<<<< .. + +* Number of generators 28839 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.394699 GB ] [ VIRT MEM : 10.480682 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 130.930654 s ] [ CPU TIME: 8772.879407 s ] <<<<< .. + +* Number of selectors 28839 +* pt2_n_tasks_max 3 +* Number of tasks 29495 +* Number of fragmented tasks 328 +* Number of threads for PT2 72 +* Memory (Gb) 0.3386518639698625 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -154.230850 0.595E-03 0.666131 0.400E-02 0.041965 0.645E-04 9.2119 + 4 -154.231256 0.638E-03 0.668637 0.392E-02 0.042034 0.103E-03 10.5859 + 6 -154.231355 0.421E-03 0.669509 0.257E-02 0.042039 0.692E-04 12.8972 + 7 -154.231862 0.617E-03 0.672017 0.331E-02 0.042139 0.117E-03 14.1600 + 8 -154.232116 0.595E-03 0.672964 0.303E-02 0.042206 0.120E-03 17.0644 + 11 -154.232423 0.419E-03 0.674425 0.210E-02 0.042269 0.860E-04 21.3121 + 15 -154.232478 0.352E-03 0.674567 0.170E-02 0.042289 0.761E-04 22.3505 + 18 -154.232757 0.365E-03 0.675827 0.164E-02 0.042350 0.846E-04 23.9958 + 19 -154.232707 0.349E-03 0.675508 0.158E-02 0.042344 0.802E-04 26.9786 + 23 -154.232647 0.292E-03 0.675194 0.134E-02 0.042331 0.664E-04 28.5037 + 24 -154.232638 0.279E-03 0.675148 0.128E-02 0.042330 0.636E-04 32.2977 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.329628507241225E-002 2.418362503322044E-004 + 2.418362503322044E-004 4.233047088310788E-002 + ------- + +.. >>>>> [ RES MEM : 4.408482 GB ] [ VIRT MEM : 10.492153 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 163.497384 s ] [ CPU TIME: 11084.960273 s ] <<<<< .. + +* Number of generators 29034 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.010368 1.000000 + +.. >>>>> [ RES MEM : 4.408482 GB ] [ VIRT MEM : 10.492153 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 163.521362 s ] [ CPU TIME: 11086.658912 s ] <<<<< .. + +* Number of selectors 29034 +* pt2_n_tasks_max 3 + Using 1/c_max^2 weight in selection + # Total weight 1.010368 1.000000 +* Correlation ratio 0.7446026722298759 + +Summary at N_det = 29128 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.07117354 -154.06853715 +# Excit. (au) 0.00000000 0.00263639 +# Excit. (eV) 0.00000000 0.07173974 +# PT2 -0.16707265 0.00024331 -0.16410107 0.00027911 +# rPT2 -0.16013922 0.00023321 -0.15743670 0.00026777 +# +# E+PT2 -154.23824619 0.00024331 -154.23263822 0.00027911 +# E+rPT2 -154.23131276 0.00023321 -154.22597385 0.00026777 +# Excit. (au) 0.00000000 0.00034409 0.00560797 0.00037027 +# Excit. (eV) 0.00000000 0.00936304 0.15260072 0.01007554 +# ============ ============================= ============================= + + N_det = 29128 + N_states = 2 + N_cfg = 2632 + + * State 1 + < S^2 > = 1.726895738774451E-011 + E = -154.071173538615 + Variance = 0.683392536253281 +/- 9.129536628440148E-004 + PT norm = 0.208077593874046 +/- 1.768638642591293E-004 + PT2 = -0.167072651044501 +/- 2.433050133284302E-004 + rPT2 = -0.160139217818555 +/- 2.332079743881605E-004 + E+PT2 = -154.238246189659 +/- 2.433050133284302E-004 + E+rPT2 = -154.231312756433 +/- 2.332079743881605E-004 + + * State 2 + < S^2 > = 1.99999992711659 + E = -154.068537152648 + Variance = 0.675147868837841 +/- 1.279821686635880E-003 + PT norm = 0.205743701928171 +/- 1.545465639146966E-004 + PT2 = -0.164101065983558 +/- 2.791090442082145E-004 + rPT2 = -0.157436696486983 +/- 2.677740428827157E-004 + E+PT2 = -154.232638218632 +/- 2.791090442082145E-004 + E+rPT2 = -154.225973849135 +/- 2.677740428827157E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 2.636385966155785E-003 7.173974422464308E-002 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.607971027090153E-003 0.152600723971114 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.338907297740531E-003 0.145279124109991 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.899036979894 + Vee = 149.382904010931 + Vecp = 0.000000000000000E+000 + T = 153.995139823304 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.814285986240 + Vee = 149.342274646025 + Vecp = 0.000000000000000E+000 + T = 153.953654580523 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2173 -154.24803955 + -0.2829 -154.24892171 + -0.3529 -154.24479243 + -0.4180 -154.24149038 + -0.5060 -154.26681179 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2126 -154.24693956 0.00109999 0.02993227 + -0.2748 -154.25017041 -0.00124870 -0.03397885 + -0.3425 -154.24678742 -0.00199499 -0.05428655 + -0.4043 -154.24465291 -0.00316253 -0.08605690 + -0.5341 -154.23404889 0.03276290 0.89152438 + =========== =================== =================== =================== + +* Number of unique alpha determinants 14313 +* Number of unique beta determinants 14313 +* Saved determinants 70328 + +.. >>>>> [ RES MEM : 4.413185 GB ] [ VIRT MEM : 10.483677 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 164.947798 s ] [ CPU TIME: 11149.246062 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 16 +* Number of determinants 70328 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.4385232701897621 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 0 -154.0711735385 0.000000 0.142E-01 -154.0685371526 2.000000 0.136E-01 + 1 -154.1170294301 0.000049 0.308E-03 -154.1133573678 2.000000 0.269E-03 + 2 -154.1178263251 0.000002 0.120E-04 -154.1141266757 2.000000 0.117E-04 + 3 -154.1178563718 0.000000 0.817E-06 -154.1141563409 2.000000 0.827E-06 + 4 -154.1178581730 0.000000 0.533E-07 -154.1141581845 2.000000 0.574E-07 + 5 -154.1178583022 0.000000 0.408E-08 -154.1141583240 2.000000 0.441E-08 + 6 -154.1178583123 0.000000 0.393E-09 -154.1141583349 2.000000 0.384E-09 + 7 -154.1178583132 -0.000000 0.442E-10 -154.1141583359 2.000000 0.361E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.709930 GB ] [ VIRT MEM : 10.871891 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 168.086468 s ] [ CPU TIME: 11367.546405 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.462799 GB ] [ VIRT MEM : 10.535942 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 168.113359 s ] [ CPU TIME: 11369.478453 s ] <<<<< .. + +* Energy of state 1 -154.1178583132123 +* S^2 of state 1 -0.5975862588862475E-10 +* Energy of state 2 -154.1141583358624 +* S^2 of state 2 1.999999989383457 +* Saved determinants 70328 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.414291 GB ] [ VIRT MEM : 10.483677 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 169.385441 s ] [ CPU TIME: 11414.401776 s ] <<<<< .. + +* Number of generators 70057 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.011609 1.000000 + +.. >>>>> [ RES MEM : 4.414291 GB ] [ VIRT MEM : 10.483677 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 169.408788 s ] [ CPU TIME: 11416.055591 s ] <<<<< .. + +* Number of selectors 70057 +* pt2_n_tasks_max 8 +* PT2 Energy denominator -154.1178583132123 +* PT2 Energy denominator -154.1141583358624 + +.. >>>>> [ RES MEM : 4.438099 GB ] [ VIRT MEM : 10.506779 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 169.484712 s ] [ CPU TIME: 11421.432775 s ] <<<<< .. + +* Number of generators 69395 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.438099 GB ] [ VIRT MEM : 10.506779 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 169.489637 s ] [ CPU TIME: 11421.781877 s ] <<<<< .. + +* Number of selectors 69395 +* pt2_n_tasks_max 7 +* Number of tasks 77039 +* Number of fragmented tasks 5659 +* Number of threads for PT2 72 +* Memory (Gb) 0.7927593948319555 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -154.239295 0.112E-02 0.543701 0.431E-02 0.028747 0.330E-03 12.4440 + 4 -154.239454 0.659E-03 0.542726 0.277E-02 0.028861 0.227E-03 15.1928 + 5 -154.239798 0.578E-03 0.543672 0.230E-02 0.028964 0.195E-03 17.2310 + 6 -154.239290 0.642E-03 0.541068 0.317E-02 0.028862 0.174E-03 20.0520 + 7 -154.239653 0.658E-03 0.542354 0.297E-02 0.028960 0.178E-03 21.7329 + 8 -154.239261 0.685E-03 0.540690 0.317E-02 0.028863 0.169E-03 25.0109 + 9 -154.239338 0.603E-03 0.540774 0.279E-02 0.028891 0.150E-03 26.7794 + 10 -154.239409 0.574E-03 0.541103 0.256E-02 0.028905 0.143E-03 27.8107 + 11 -154.239398 0.479E-03 0.541151 0.227E-02 0.028896 0.111E-03 29.3248 + 12 -154.239628 0.482E-03 0.542181 0.222E-02 0.028947 0.112E-03 30.7455 + 13 -154.239433 0.431E-03 0.541456 0.209E-02 0.028895 0.932E-04 32.1342 + 14 -154.239355 0.446E-03 0.540933 0.213E-02 0.028887 0.988E-04 33.8968 + 15 -154.239327 0.415E-03 0.540944 0.202E-02 0.028875 0.905E-04 36.0647 + 18 -154.239500 0.377E-03 0.541803 0.188E-02 0.028911 0.806E-04 40.2836 + 19 -154.239625 0.393E-03 0.542242 0.191E-02 0.028948 0.863E-04 41.6180 + 21 -154.239732 0.378E-03 0.542888 0.188E-02 0.028965 0.812E-04 45.7130 + 24 -154.239535 0.359E-03 0.542227 0.170E-02 0.028910 0.809E-04 47.2657 + 26 -154.239498 0.333E-03 0.542167 0.153E-02 0.028898 0.784E-04 48.4819 + 27 -154.239487 0.321E-03 0.542217 0.147E-02 0.028892 0.757E-04 53.0778 + 29 -154.239439 0.276E-03 0.542144 0.135E-02 0.028874 0.609E-04 54.7206 + 31 -154.239486 0.246E-03 0.542465 0.126E-02 0.028881 0.517E-04 56.7774 + 32 -154.239437 0.243E-03 0.542335 0.123E-02 0.028866 0.523E-04 58.4881 + 34 -154.239383 0.256E-03 0.542003 0.133E-02 0.028858 0.536E-04 62.4872 + 37 -154.239437 0.252E-03 0.542249 0.127E-02 0.028869 0.534E-04 63.8578 + 39 -154.239514 0.235E-03 0.542754 0.121E-02 0.028880 0.487E-04 66.3646 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 5.500565 GB ] [ VIRT MEM : 11.600986 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 237.106816 s ] [ CPU TIME: 16210.918219 s ] <<<<< .. + +* Number of generators 69398 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 5.500565 GB ] [ VIRT MEM : 11.600986 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 237.109743 s ] [ CPU TIME: 16211.128711 s ] <<<<< .. + +* Number of selectors 69398 +* pt2_n_tasks_max 7 +* Number of tasks 76617 +* Number of fragmented tasks 5399 +* Number of threads for PT2 72 +* Memory (Gb) 0.7927596325427294 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -154.233069 0.916E-03 0.533469 0.591E-02 0.028087 0.120E-03 12.9702 + 4 -154.233167 0.585E-03 0.534267 0.375E-02 0.028086 0.811E-04 14.7982 + 5 -154.233373 0.395E-03 0.535211 0.268E-02 0.028143 0.544E-04 16.4018 + 6 -154.233724 0.484E-03 0.536825 0.272E-02 0.028214 0.885E-04 19.0876 + 7 -154.233581 0.414E-03 0.536533 0.224E-02 0.028169 0.813E-04 21.0282 + 8 -154.233361 0.496E-03 0.535304 0.273E-02 0.028129 0.912E-04 24.0198 + 9 -154.233414 0.491E-03 0.535460 0.262E-02 0.028144 0.947E-04 25.4645 + 10 -154.233421 0.433E-03 0.535361 0.234E-02 0.028151 0.824E-04 28.0898 + 13 -154.233670 0.400E-03 0.536705 0.226E-02 0.028191 0.757E-04 31.2066 + 14 -154.233847 0.383E-03 0.537392 0.209E-02 0.028239 0.765E-04 32.8252 + 17 -154.234065 0.346E-03 0.538207 0.173E-02 0.028292 0.759E-04 35.5658 + 19 -154.233795 0.365E-03 0.536691 0.180E-02 0.028240 0.802E-04 39.5060 + 21 -154.233535 0.369E-03 0.534975 0.192E-02 0.028206 0.776E-04 42.4993 + 24 -154.233401 0.305E-03 0.534260 0.161E-02 0.028181 0.643E-04 45.6012 + 27 -154.233379 0.287E-03 0.534114 0.150E-02 0.028177 0.602E-04 49.4313 + 28 -154.233384 0.276E-03 0.534016 0.145E-02 0.028185 0.584E-04 52.1652 + 30 -154.233502 0.279E-03 0.534457 0.144E-02 0.028216 0.598E-04 54.9908 + 32 -154.233472 0.249E-03 0.534116 0.130E-02 0.028217 0.528E-04 56.9543 + 33 -154.233421 0.247E-03 0.533681 0.133E-02 0.028214 0.513E-04 59.1360 + 35 -154.233409 0.229E-03 0.533626 0.127E-02 0.028212 0.455E-04 60.8886 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.889410342719304E-002 -1.602421750895170E-004 + -1.602421750895170E-004 2.821963594486403E-002 + ------- + +.. >>>>> [ RES MEM : 5.787415 GB ] [ VIRT MEM : 11.875053 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 299.160764 s ] [ CPU TIME: 20602.933420 s ] <<<<< .. + +* Number of generators 70057 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.011609 1.000000 + +.. >>>>> [ RES MEM : 5.787415 GB ] [ VIRT MEM : 11.875053 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 299.163384 s ] [ CPU TIME: 20603.119380 s ] <<<<< .. + +* Number of selectors 70057 +* pt2_n_tasks_max 8 + Using 1/c_max^2 weight in selection + # Total weight 1.011609 1.000000 +* Correlation ratio 0.8127851351829465 + +Summary at N_det = 70328 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.11785831 -154.11415834 +# Excit. (au) 0.00000000 0.00369998 +# Excit. (eV) 0.00000000 0.10068155 +# PT2 -0.12171135 0.00023548 -0.11929806 0.00022802 +# rPT2 -0.11829337 0.00022886 -0.11602391 0.00022176 +# +# E+PT2 -154.23956967 0.00023548 -154.23345639 0.00022802 +# E+rPT2 -154.23615169 0.00022886 -154.23018224 0.00022176 +# Excit. (au) 0.00000000 0.00033301 0.00611327 0.00032778 +# Excit. (eV) 0.00000000 0.00906174 0.16635070 0.00891942 +# ============ ============================= ============================= + + N_det = 70328 + N_states = 2 + N_cfg = 5608 + + * State 1 + < S^2 > = -5.975862588862475E-011 + E = -154.117858313212 + Variance = 0.542950021733811 +/- 1.196425011373268E-003 + PT norm = 0.169982656254081 +/- 1.456552556091887E-004 + PT2 = -0.121711354448600 +/- 2.354754592454135E-004 + rPT2 = -0.118293373480503 +/- 2.288626773747239E-004 + E+PT2 = -154.239569667661 +/- 2.354754592454135E-004 + E+rPT2 = -154.236151686693 +/- 2.288626773747239E-004 + + * State 2 + < S^2 > = 1.99999998938346 + E = -154.114158335862 + Variance = 0.533908232828765 +/- 1.264845207752807E-003 + PT norm = 0.167987011238560 +/- 1.333279544862333E-004 + PT2 = -0.119298058617041 +/- 2.280190707423400E-004 + rPT2 = -0.116023906222540 +/- 2.217610545171177E-004 + E+PT2 = -154.233456394479 +/- 2.280190707423400E-004 + E+rPT2 = -154.230182242085 +/- 2.217610545171177E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 3.699977349810979E-003 0.100681551229562 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 6.113273181362150E-003 0.166350701314716 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.969444607768312E-003 0.162436924950301 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.839466094567 + Vee = 149.272050126436 + Vecp = 0.000000000000000E+000 + T = 153.999738047874 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.763129678683 + Vee = 149.237271203073 + Vecp = 0.000000000000000E+000 + T = 153.961880532702 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1601 -154.24983078 + -0.2173 -154.24893027 + -0.2829 -154.24912361 + -0.3529 -154.24645671 + -0.4180 -154.24392569 + -0.5060 -154.26114629 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1574 -154.24197266 0.00785812 0.21383048 + -0.2126 -154.24443070 0.00449957 0.12243967 + -0.2748 -154.24717376 0.00194985 0.05305804 + -0.3425 -154.24586102 0.00059569 0.01620968 + -0.4043 -154.24462857 -0.00070288 -0.01912625 + -0.5341 -154.23706953 0.02407676 0.65516226 + =========== =================== =================== =================== + +* Number of unique alpha determinants 30528 +* Number of unique beta determinants 30528 +* Saved determinants 169480 + +.. >>>>> [ RES MEM : 5.883350 GB ] [ VIRT MEM : 11.946358 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 330.345812 s ] [ CPU TIME: 20728.210053 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 16 +* Number of determinants 169480 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.041957352310419 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 0 -154.1174656852 0.000172 0.782E-02 -154.1137564710 2.000008 0.735E-02 + 1 -154.1444564512 0.000008 0.204E-03 -154.1395299394 2.000001 0.217E-03 + 2 -154.1450744781 0.000001 0.126E-04 -154.1401694651 2.000000 0.140E-04 + 3 -154.1451079320 0.000000 0.117E-05 -154.1402060342 2.000000 0.132E-05 + 4 -154.1451109085 0.000000 0.132E-06 -154.1402094845 2.000000 0.148E-06 + 5 -154.1451112450 0.000000 0.150E-07 -154.1402098730 2.000000 0.159E-07 + 6 -154.1451112835 0.000000 0.167E-08 -154.1402099147 2.000000 0.156E-08 + 7 -154.1451112878 -0.000000 0.167E-09 -154.1402099189 2.000000 0.154E-09 + 8 -154.1451112883 -0.000000 0.162E-10 -154.1402099193 2.000000 0.164E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.723679 GB ] [ VIRT MEM : 12.701469 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 602.694778 s ] [ CPU TIME: 21341.555725 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.097527 GB ] [ VIRT MEM : 11.891888 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 602.760983 s ] [ CPU TIME: 21346.311392 s ] <<<<< .. + +* Energy of state 1 -154.1451112882640 +* S^2 of state 1 -0.5625528308109947E-10 +* Energy of state 2 -154.1402099193147 +* S^2 of state 2 1.999999965241544 +* Saved determinants 169480 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 5.923958 GB ] [ VIRT MEM : 11.710316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 605.566248 s ] [ CPU TIME: 21409.144474 s ] <<<<< .. + +* Number of generators 168604 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.012680 1.000000 + +.. >>>>> [ RES MEM : 5.928802 GB ] [ VIRT MEM : 11.716209 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 605.623283 s ] [ CPU TIME: 21413.240426 s ] <<<<< .. + +* Number of selectors 168604 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -154.1451112882640 +* PT2 Energy denominator -154.1402099193147 + +.. >>>>> [ RES MEM : 5.978695 GB ] [ VIRT MEM : 11.767925 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 605.729554 s ] [ CPU TIME: 21420.866713 s ] <<<<< .. + +* Number of generators 166175 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 5.978695 GB ] [ VIRT MEM : 11.767925 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 605.734183 s ] [ CPU TIME: 21421.198894 s ] <<<<< .. + +* Number of selectors 166175 +* pt2_n_tasks_max 17 +* Number of tasks 193005 +* Number of fragmented tasks 7093 +* Number of threads for PT2 72 +* Memory (Gb) 1.885567680932581 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -154.241011 0.999E-03 0.455730 0.774E-02 0.021284 0.101E-03 24.0594 + 4 -154.240830 0.684E-03 0.454955 0.521E-02 0.021241 0.768E-04 29.8279 + 5 -154.240717 0.598E-03 0.455675 0.426E-02 0.021162 0.115E-03 34.5850 + 6 -154.240980 0.562E-03 0.456694 0.345E-02 0.021229 0.124E-03 40.0506 + 7 -154.241091 0.485E-03 0.457690 0.307E-02 0.021239 0.104E-03 43.4672 + 8 -154.241235 0.438E-03 0.458891 0.286E-02 0.021248 0.884E-04 48.4527 + 9 -154.241229 0.391E-03 0.458401 0.248E-02 0.021268 0.833E-04 53.1361 + 10 -154.241289 0.360E-03 0.458389 0.222E-02 0.021298 0.833E-04 54.3257 + 11 -154.241315 0.344E-03 0.458260 0.211E-02 0.021313 0.795E-04 58.2928 + 12 -154.241058 0.445E-03 0.457067 0.247E-02 0.021254 0.986E-04 59.7266 + 13 -154.240975 0.409E-03 0.456403 0.234E-02 0.021246 0.850E-04 61.7541 + 14 -154.240984 0.388E-03 0.456274 0.222E-02 0.021257 0.814E-04 64.8000 + 15 -154.241026 0.363E-03 0.456401 0.207E-02 0.021268 0.765E-04 67.7303 + 17 -154.241059 0.313E-03 0.456317 0.177E-02 0.021287 0.641E-04 69.5803 + 18 -154.241046 0.295E-03 0.456345 0.166E-02 0.021283 0.605E-04 72.8384 + 19 -154.240850 0.322E-03 0.455466 0.168E-02 0.021237 0.710E-04 76.5818 + 20 -154.240796 0.310E-03 0.455216 0.162E-02 0.021224 0.686E-04 82.8494 + 23 -154.240696 0.269E-03 0.454739 0.144E-02 0.021205 0.579E-04 84.2810 + 24 -154.240751 0.264E-03 0.454968 0.140E-02 0.021217 0.569E-04 86.4430 + 25 -154.240689 0.254E-03 0.454748 0.131E-02 0.021199 0.576E-04 87.9371 + 26 -154.240659 0.246E-03 0.454565 0.127E-02 0.021194 0.556E-04 90.0415 + 27 -154.240673 0.237E-03 0.454679 0.123E-02 0.021196 0.535E-04 92.0578 + 28 -154.240604 0.239E-03 0.454333 0.123E-02 0.021182 0.533E-04 95.0309 + 29 -154.240588 0.231E-03 0.454128 0.121E-02 0.021184 0.514E-04 97.9067 + 30 -154.240596 0.235E-03 0.454022 0.119E-02 0.021193 0.522E-04 103.2791 + 32 -154.240535 0.231E-03 0.453628 0.118E-02 0.021183 0.504E-04 105.7948 + 33 -154.240535 0.225E-03 0.453609 0.116E-02 0.021184 0.497E-04 107.4168 + 34 -154.240511 0.219E-03 0.453588 0.112E-02 0.021174 0.492E-04 110.2847 + 35 -154.240498 0.213E-03 0.453499 0.109E-02 0.021173 0.477E-04 112.0871 + 36 -154.240509 0.204E-03 0.453423 0.105E-02 0.021180 0.461E-04 113.3838 + 37 -154.240435 0.212E-03 0.453058 0.109E-02 0.021164 0.476E-04 115.5979 + 39 -154.240424 0.204E-03 0.452957 0.105E-02 0.021164 0.456E-04 117.5322 + 41 -154.240447 0.191E-03 0.452964 0.100E-02 0.021172 0.422E-04 121.2624 + 42 -154.240472 0.188E-03 0.453112 0.990E-03 0.021176 0.414E-04 123.6708 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 8.578659 GB ] [ VIRT MEM : 14.661652 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 731.397272 s ] [ CPU TIME: 30284.240262 s ] <<<<< .. + +* Number of generators 166133 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 8.578659 GB ] [ VIRT MEM : 14.661652 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 731.402178 s ] [ CPU TIME: 30284.586854 s ] <<<<< .. + +* Number of selectors 166133 +* pt2_n_tasks_max 17 +* Number of tasks 191309 +* Number of fragmented tasks 6702 +* Number of threads for PT2 72 +* Memory (Gb) 1.885564352981746 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -154.234858 0.448E-03 0.450938 0.283E-02 0.020968 0.105E-03 28.2378 + 5 -154.235145 0.517E-03 0.452625 0.279E-02 0.021015 0.107E-03 35.4527 + 6 -154.234649 0.639E-03 0.449786 0.359E-02 0.020931 0.120E-03 38.4881 + 7 -154.234437 0.580E-03 0.448460 0.333E-02 0.020898 0.106E-03 43.7159 + 8 -154.234658 0.515E-03 0.449396 0.278E-02 0.020943 0.988E-04 46.5208 + 9 -154.234702 0.500E-03 0.449349 0.264E-02 0.020962 0.991E-04 50.7109 + 10 -154.234908 0.484E-03 0.449961 0.240E-02 0.021023 0.104E-03 52.9103 + 11 -154.234880 0.448E-03 0.449511 0.227E-02 0.021034 0.959E-04 54.4645 + 12 -154.234930 0.423E-03 0.449480 0.223E-02 0.021055 0.879E-04 57.8915 + 13 -154.234913 0.383E-03 0.449897 0.224E-02 0.021031 0.797E-04 59.3793 + 14 -154.235035 0.357E-03 0.450278 0.203E-02 0.021066 0.771E-04 63.1586 + 15 -154.235003 0.333E-03 0.450294 0.188E-02 0.021054 0.727E-04 65.4421 + 17 -154.235103 0.301E-03 0.450640 0.170E-02 0.021082 0.632E-04 67.0238 + 18 -154.235091 0.284E-03 0.450748 0.161E-02 0.021072 0.605E-04 69.9988 + 19 -154.235014 0.294E-03 0.450622 0.158E-02 0.021044 0.630E-04 76.8556 + 20 -154.235003 0.279E-03 0.450841 0.151E-02 0.021031 0.614E-04 80.2595 + 24 -154.234927 0.243E-03 0.450683 0.126E-02 0.021006 0.556E-04 82.5533 + 25 -154.234981 0.228E-03 0.451059 0.121E-02 0.021013 0.522E-04 85.0005 + 26 -154.234948 0.221E-03 0.450897 0.117E-02 0.021004 0.508E-04 88.6877 + 28 -154.235098 0.230E-03 0.451651 0.121E-02 0.021035 0.517E-04 91.6446 + 29 -154.235061 0.225E-03 0.451460 0.118E-02 0.021027 0.505E-04 94.5636 + 30 -154.235023 0.222E-03 0.451271 0.113E-02 0.021019 0.507E-04 97.7101 + 31 -154.235005 0.215E-03 0.451274 0.109E-02 0.021012 0.496E-04 98.7800 + 32 -154.235034 0.210E-03 0.451500 0.108E-02 0.021014 0.481E-04 101.7652 + 33 -154.235120 0.215E-03 0.451893 0.111E-02 0.021034 0.478E-04 103.0673 + 34 -154.235094 0.211E-03 0.451803 0.108E-02 0.021027 0.468E-04 106.6866 + 35 -154.235061 0.204E-03 0.451647 0.104E-02 0.021021 0.454E-04 107.8632 + 36 -154.235046 0.199E-03 0.451538 0.101E-02 0.021019 0.441E-04 109.5468 + 37 -154.235020 0.195E-03 0.451313 0.101E-02 0.021018 0.429E-04 111.6849 + 39 -154.235040 0.186E-03 0.451458 0.965E-03 0.021022 0.408E-04 113.4834 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.117624522026478E-002 -7.610741236935440E-005 + -7.610741236935440E-005 2.101712442205317E-002 + ------- + +.. >>>>> [ RES MEM : 7.545929 GB ] [ VIRT MEM : 13.370331 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 847.295428 s ] [ CPU TIME: 38455.769705 s ] <<<<< .. + +* Number of generators 168604 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.012680 1.000000 + +.. >>>>> [ RES MEM : 7.545929 GB ] [ VIRT MEM : 13.370331 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 847.300174 s ] [ CPU TIME: 38456.105109 s ] <<<<< .. + +* Number of selectors 168604 +* pt2_n_tasks_max 17 + Using 1/c_max^2 weight in selection + # Total weight 1.012680 1.000000 +* Correlation ratio 0.8527549102183878 + +Summary at N_det = 169480 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.14511129 -154.14020992 +# Excit. (au) 0.00000000 0.00490137 +# Excit. (eV) 0.00000000 0.13337309 +# PT2 -0.09536056 0.00018769 -0.09481342 0.00017481 +# rPT2 -0.09338306 0.00018380 -0.09286173 0.00017121 +# +# E+PT2 -154.24047185 0.00018769 -154.23502334 0.00017481 +# E+rPT2 -154.23849435 0.00018380 -154.23307165 0.00017121 +# Excit. (au) 0.00000000 0.00026544 0.00544851 0.00025649 +# Excit. (eV) 0.00000000 0.00722289 0.14826170 0.00697935 +# ============ ============================= ============================= + + N_det = 169480 + N_states = 2 + N_cfg = 12164 + + * State 1 + < S^2 > = -5.625528308109947E-011 + E = -154.145111288264 + Variance = 0.453112073644399 +/- 9.898770357344606E-004 + PT norm = 0.145520600673117 +/- 1.422478151043422E-004 + PT2 = -9.536056483935482E-002 +/- 1.876916623747465E-004 + rPT2 = -9.338306221448170E-002 +/- 1.837994795249687E-004 + E+PT2 = -154.240471853103 +/- 1.876916623747465E-004 + E+rPT2 = -154.238494350478 +/- 1.837994795249687E-004 + + * State 2 + < S^2 > = 1.99999996524154 + E = -154.140209919315 + Variance = 0.451392590504939 +/- 8.991901712982650E-004 + PT norm = 0.144972840291046 +/- 1.377571088841769E-004 + PT2 = -9.481341898580070E-002 +/- 1.748057106782509E-004 + rPT2 = -9.286173240186334E-002 +/- 1.712074229677584E-004 + E+PT2 = -154.235023338301 +/- 1.748057106782509E-004 + E+rPT2 = -154.233071651717 +/- 1.712074229677584E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 4.901368949248308E-003 0.133373094563387 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.448514802801008E-003 0.148261697405056 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.422698761870307E-003 0.147559206875583 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.809741984121 + Vee = 149.198983054277 + Vecp = 0.000000000000000E+000 + T = 154.015828034535 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.730595413592 + Vee = 149.164840164365 + Vecp = 0.000000000000000E+000 + T = 153.975725722868 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1183 -154.24727646 + -0.1601 -154.24875650 + -0.2173 -154.24862343 + -0.2829 -154.24885085 + -0.3529 -154.24699161 + -0.4180 -154.24503092 + -0.5060 -154.25788835 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1160 -154.24465587 0.00262060 0.07131006 + -0.1574 -154.24304489 0.00571161 0.15542081 + -0.2126 -154.24422139 0.00440204 0.11978563 + -0.2748 -154.24619863 0.00265222 0.07217062 + -0.3425 -154.24547232 0.00151929 0.04134203 + -0.4043 -154.24462396 0.00040697 0.01107409 + -0.5341 -154.23882045 0.01906790 0.51886419 + =========== =================== =================== =================== + +* Number of unique alpha determinants 62295 +* Number of unique beta determinants 62295 +* Saved determinants 407592 + +.. >>>>> [ RES MEM : 6.267616 GB ] [ VIRT MEM : 12.020481 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 950.374327 s ] [ CPU TIME: 38732.829165 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 16 +* Number of determinants 407592 +* Number of threads for diagonalization 72 +* Memory(Gb) 2.469904631376266 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 0 -154.1447194493 0.000203 0.417E-02 -154.1399082848 2.000062 0.392E-02 + 1 -154.1596115325 0.000013 0.129E-03 -154.1540896525 2.000002 0.142E-03 + 2 -154.1599869664 0.000001 0.951E-05 -154.1544815529 2.000000 0.105E-04 + 3 -154.1600128297 0.000000 0.982E-06 -154.1545094645 2.000000 0.108E-05 + 4 -154.1600154345 0.000000 0.120E-06 -154.1545123226 2.000000 0.133E-06 + 5 -154.1600157529 0.000000 0.163E-07 -154.1545126732 2.000000 0.176E-07 + 6 -154.1600157985 0.000000 0.242E-08 -154.1545127230 2.000000 0.270E-08 + 7 -154.1600158055 0.000000 0.367E-09 -154.1545127307 2.000000 0.410E-09 + 8 -154.1600158066 0.000000 0.564E-10 -154.1545127319 2.000000 0.625E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 8.121826 GB ] [ VIRT MEM : 14.313995 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1849.395206 s ] [ CPU TIME: 40360.901812 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.615547 GB ] [ VIRT MEM : 12.369160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1849.541374 s ] [ CPU TIME: 40366.151004 s ] <<<<< .. + +* Energy of state 1 -154.1600158065677 +* S^2 of state 1 0.2424180435312184E-10 +* Energy of state 2 -154.1545127319432 +* S^2 of state 2 1.999999953900394 +* Saved determinants 407592 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 6.326153 GB ] [ VIRT MEM : 12.076168 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1856.210962 s ] [ CPU TIME: 40479.271911 s ] <<<<< .. + +* Number of generators 402096 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.013192 1.000000 + +.. >>>>> [ RES MEM : 6.337360 GB ] [ VIRT MEM : 12.089928 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1856.377182 s ] [ CPU TIME: 40491.020290 s ] <<<<< .. + +* Number of selectors 402096 +* pt2_n_tasks_max 41 +* PT2 Energy denominator -154.1600158065677 +* PT2 Energy denominator -154.1545127319432 + +.. >>>>> [ RES MEM : 6.457787 GB ] [ VIRT MEM : 12.212132 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1856.667784 s ] [ CPU TIME: 40511.602356 s ] <<<<< .. + +* Number of generators 392466 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 6.460556 GB ] [ VIRT MEM : 12.215065 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1856.680094 s ] [ CPU TIME: 40512.474169 s ] <<<<< .. + +* Number of selectors 392466 +* pt2_n_tasks_max 40 +* Number of tasks 446228 +* Number of fragmented tasks 7876 +* Number of threads for PT2 72 +* Memory (Gb) 4.509398161694407 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -154.242541 0.775E-03 0.412432 0.356E-02 0.017341 0.168E-03 98.9137 + 4 -154.242785 0.585E-03 0.413078 0.249E-02 0.017411 0.137E-03 122.8281 + 5 -154.243199 0.631E-03 0.413622 0.212E-02 0.017566 0.193E-03 135.9826 + 6 -154.243264 0.532E-03 0.414327 0.201E-02 0.017567 0.158E-03 158.9651 + 7 -154.243230 0.479E-03 0.413576 0.205E-02 0.017584 0.138E-03 175.4462 + 8 -154.243101 0.434E-03 0.412507 0.208E-02 0.017574 0.119E-03 196.3488 + 9 -154.242774 0.563E-03 0.410574 0.296E-02 0.017513 0.133E-03 215.7311 + 10 -154.242547 0.550E-03 0.409053 0.313E-02 0.017478 0.120E-03 221.9931 + 11 -154.242464 0.501E-03 0.408480 0.290E-02 0.017471 0.107E-03 230.5111 + 12 -154.242415 0.473E-03 0.408324 0.270E-02 0.017459 0.102E-03 241.3263 + 13 -154.242425 0.445E-03 0.408361 0.267E-02 0.017463 0.900E-04 253.3128 + 14 -154.242295 0.425E-03 0.407736 0.256E-02 0.017436 0.852E-04 263.7263 + 15 -154.242331 0.397E-03 0.408123 0.242E-02 0.017433 0.792E-04 274.0347 + 16 -154.242188 0.398E-03 0.407221 0.244E-02 0.017410 0.777E-04 276.1378 + 17 -154.242036 0.390E-03 0.406500 0.232E-02 0.017375 0.807E-04 280.2464 + 18 -154.241892 0.395E-03 0.405724 0.232E-02 0.017349 0.804E-04 290.4912 + 19 -154.241943 0.364E-03 0.406013 0.222E-02 0.017361 0.722E-04 305.9711 + 20 -154.241948 0.345E-03 0.406036 0.210E-02 0.017362 0.684E-04 320.1202 + 21 -154.241860 0.340E-03 0.405460 0.208E-02 0.017350 0.662E-04 322.6715 + 22 -154.241994 0.361E-03 0.406362 0.223E-02 0.017367 0.664E-04 327.7842 + 23 -154.242078 0.355E-03 0.406808 0.218E-02 0.017384 0.659E-04 332.8238 + 24 -154.242090 0.326E-03 0.406683 0.198E-02 0.017394 0.640E-04 341.5551 + 25 -154.242033 0.318E-03 0.406414 0.192E-02 0.017383 0.625E-04 348.2228 + 26 -154.242062 0.307E-03 0.406775 0.188E-02 0.017379 0.601E-04 349.3504 + 27 -154.241977 0.298E-03 0.406240 0.182E-02 0.017365 0.586E-04 364.3441 + 28 -154.242045 0.295E-03 0.406648 0.180E-02 0.017378 0.582E-04 376.9173 + 29 -154.242143 0.301E-03 0.407282 0.185E-02 0.017392 0.577E-04 388.7992 + 30 -154.242213 0.299E-03 0.407449 0.179E-02 0.017413 0.597E-04 399.3639 + 31 -154.242283 0.291E-03 0.407947 0.177E-02 0.017421 0.572E-04 404.6578 + 32 -154.242204 0.293E-03 0.407481 0.178E-02 0.017407 0.571E-04 415.4062 + 33 -154.242228 0.285E-03 0.407591 0.172E-02 0.017414 0.557E-04 426.4935 + 34 -154.242210 0.281E-03 0.407465 0.163E-02 0.017411 0.575E-04 433.3031 + 35 -154.242144 0.281E-03 0.407164 0.161E-02 0.017396 0.578E-04 438.7711 + 36 -154.242242 0.290E-03 0.407618 0.163E-02 0.017418 0.603E-04 444.1573 + 37 -154.242209 0.284E-03 0.407462 0.159E-02 0.017410 0.592E-04 448.4712 + 38 -154.242146 0.284E-03 0.407195 0.157E-02 0.017395 0.595E-04 451.1119 + 39 -154.242140 0.269E-03 0.407362 0.149E-02 0.017386 0.566E-04 460.6240 + 41 -154.242037 0.267E-03 0.406897 0.147E-02 0.017362 0.565E-04 470.9901 + 42 -154.242014 0.262E-03 0.406791 0.144E-02 0.017357 0.554E-04 479.2573 + 43 -154.241956 0.253E-03 0.406495 0.139E-02 0.017344 0.529E-04 490.0677 + 44 -154.241998 0.251E-03 0.406734 0.138E-02 0.017351 0.521E-04 491.6291 + 45 -154.242046 0.242E-03 0.406948 0.137E-02 0.017363 0.486E-04 497.0542 + 46 -154.242064 0.238E-03 0.407071 0.135E-02 0.017365 0.476E-04 499.5663 + 47 -154.242087 0.233E-03 0.407213 0.132E-02 0.017369 0.467E-04 509.6348 + 48 -154.242117 0.224E-03 0.407307 0.127E-02 0.017377 0.455E-04 512.9643 + 49 -154.242123 0.220E-03 0.407312 0.124E-02 0.017380 0.446E-04 516.9403 + 50 -154.242105 0.216E-03 0.407202 0.122E-02 0.017377 0.438E-04 524.0271 + 51 -154.242117 0.217E-03 0.407125 0.123E-02 0.017385 0.431E-04 527.7951 + 52 -154.242145 0.214E-03 0.407232 0.121E-02 0.017392 0.428E-04 532.4929 + 53 -154.242102 0.215E-03 0.407059 0.120E-02 0.017381 0.434E-04 535.1870 + 54 -154.242132 0.207E-03 0.407264 0.116E-02 0.017384 0.419E-04 541.8299 + 55 -154.242121 0.204E-03 0.407212 0.114E-02 0.017381 0.413E-04 545.1853 + 56 -154.242119 0.200E-03 0.407201 0.112E-02 0.017380 0.405E-04 552.3164 + 58 -154.242136 0.189E-03 0.407297 0.107E-02 0.017382 0.378E-04 553.3610 + 59 -154.242113 0.188E-03 0.407229 0.105E-02 0.017376 0.377E-04 554.5208 + 60 -154.242133 0.186E-03 0.407330 0.104E-02 0.017381 0.374E-04 557.9864 + 61 -154.242148 0.183E-03 0.407431 0.103E-02 0.017384 0.368E-04 560.7494 + 62 -154.242152 0.180E-03 0.407482 0.101E-02 0.017384 0.362E-04 562.8213 + 63 -154.242217 0.191E-03 0.407700 0.107E-02 0.017401 0.380E-04 568.8131 + 65 -154.242223 0.185E-03 0.407743 0.104E-02 0.017402 0.370E-04 571.3483 + 67 -154.242174 0.183E-03 0.407463 0.102E-02 0.017393 0.365E-04 573.2354 + 68 -154.242172 0.180E-03 0.407431 0.101E-02 0.017394 0.359E-04 576.6346 + 69 -154.242161 0.178E-03 0.407320 0.100E-02 0.017393 0.354E-04 579.9876 + 71 -154.242200 0.174E-03 0.407526 0.981E-03 0.017401 0.348E-04 586.0812 + 73 -154.242179 0.170E-03 0.407503 0.955E-03 0.017394 0.342E-04 587.5561 + 74 -154.242168 0.168E-03 0.407404 0.947E-03 0.017394 0.338E-04 593.4144 + 75 -154.242165 0.166E-03 0.407392 0.934E-03 0.017393 0.333E-04 596.1498 + 76 -154.242135 0.164E-03 0.407249 0.920E-03 0.017386 0.329E-04 598.2725 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 10.137421 GB ] [ VIRT MEM : 15.960239 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2458.672508 s ] [ CPU TIME: 83288.795116 s ] <<<<< .. + +* Number of generators 391390 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 10.137421 GB ] [ VIRT MEM : 15.960239 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2458.682595 s ] [ CPU TIME: 83289.489260 s ] <<<<< .. + +* Number of selectors 391390 +* pt2_n_tasks_max 40 +* Number of tasks 442098 +* Number of fragmented tasks 7442 +* Number of threads for PT2 72 +* Memory (Gb) 4.509312902763486 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -154.235737 0.997E-03 0.402566 0.692E-02 0.017245 0.111E-03 94.5483 + 4 -154.236141 0.824E-03 0.404783 0.532E-02 0.017315 0.113E-03 118.1269 + 5 -154.235935 0.667E-03 0.403466 0.428E-02 0.017274 0.973E-04 136.0327 + 6 -154.236230 0.630E-03 0.405176 0.391E-02 0.017318 0.957E-04 157.2930 + 7 -154.236011 0.559E-03 0.404215 0.336E-02 0.017270 0.905E-04 172.8379 + 8 -154.235694 0.585E-03 0.402833 0.324E-02 0.017194 0.111E-03 193.2588 + 9 -154.235919 0.580E-03 0.403860 0.312E-02 0.017242 0.112E-03 212.7180 + 10 -154.235998 0.534E-03 0.404200 0.281E-02 0.017256 0.106E-03 221.0226 + 11 -154.235938 0.484E-03 0.404123 0.257E-02 0.017234 0.963E-04 227.0923 + 12 -154.235900 0.447E-03 0.403851 0.246E-02 0.017229 0.861E-04 236.9526 + 13 -154.235905 0.424E-03 0.403860 0.234E-02 0.017230 0.817E-04 243.2648 + 14 -154.235863 0.394E-03 0.403309 0.223E-02 0.017235 0.756E-04 255.8746 + 15 -154.235892 0.368E-03 0.403473 0.208E-02 0.017236 0.703E-04 264.5413 + 17 -154.236054 0.356E-03 0.404084 0.196E-02 0.017280 0.691E-04 274.1468 + 18 -154.236128 0.344E-03 0.404330 0.187E-02 0.017300 0.680E-04 279.6404 + 19 -154.236012 0.351E-03 0.403595 0.191E-02 0.017282 0.679E-04 294.6690 + 20 -154.235810 0.391E-03 0.402709 0.202E-02 0.017235 0.802E-04 307.4418 + 21 -154.235945 0.396E-03 0.403335 0.202E-02 0.017264 0.817E-04 310.0273 + 22 -154.235938 0.372E-03 0.403394 0.190E-02 0.017259 0.766E-04 317.2859 + 23 -154.235881 0.359E-03 0.403140 0.183E-02 0.017247 0.741E-04 322.1685 + 24 -154.235869 0.344E-03 0.403144 0.175E-02 0.017241 0.712E-04 331.1622 + 25 -154.235927 0.321E-03 0.403474 0.167E-02 0.017253 0.644E-04 335.8241 + 26 -154.235874 0.312E-03 0.403033 0.167E-02 0.017249 0.620E-04 339.1819 + 27 -154.235768 0.319E-03 0.402576 0.167E-02 0.017226 0.638E-04 352.9299 + 28 -154.235790 0.308E-03 0.402622 0.160E-02 0.017234 0.617E-04 364.7139 + 29 -154.235791 0.297E-03 0.402585 0.155E-02 0.017234 0.596E-04 377.6853 + 30 -154.235752 0.289E-03 0.402425 0.150E-02 0.017225 0.583E-04 388.4128 + 31 -154.235739 0.272E-03 0.402440 0.138E-02 0.017219 0.562E-04 392.7938 + 32 -154.235766 0.265E-03 0.402691 0.136E-02 0.017220 0.544E-04 401.9663 + 33 -154.235778 0.257E-03 0.402756 0.132E-02 0.017223 0.528E-04 407.5400 + 34 -154.235772 0.245E-03 0.402630 0.126E-02 0.017225 0.512E-04 419.6651 + 35 -154.235768 0.238E-03 0.402544 0.123E-02 0.017226 0.497E-04 429.3019 + 37 -154.235870 0.235E-03 0.403091 0.121E-02 0.017246 0.491E-04 439.1067 + 39 -154.235946 0.237E-03 0.403471 0.124E-02 0.017260 0.486E-04 442.9332 + 40 -154.235952 0.231E-03 0.403491 0.121E-02 0.017261 0.474E-04 445.1161 + 41 -154.235966 0.226E-03 0.403566 0.118E-02 0.017264 0.463E-04 454.3632 + 42 -154.235883 0.219E-03 0.403280 0.115E-02 0.017242 0.444E-04 463.8773 + 43 -154.235842 0.218E-03 0.403071 0.114E-02 0.017233 0.443E-04 475.1838 + 45 -154.235883 0.210E-03 0.403377 0.112E-02 0.017237 0.421E-04 481.5763 + 46 -154.235826 0.209E-03 0.403004 0.112E-02 0.017229 0.414E-04 488.2746 + 47 -154.235830 0.206E-03 0.403038 0.113E-02 0.017230 0.403E-04 493.2898 + 48 -154.235811 0.202E-03 0.403025 0.110E-02 0.017223 0.399E-04 496.4778 + 49 -154.235852 0.203E-03 0.403209 0.109E-02 0.017233 0.403E-04 500.2684 + 50 -154.235833 0.187E-03 0.402971 0.100E-02 0.017235 0.382E-04 510.8138 + 52 -154.235827 0.180E-03 0.403022 0.964E-03 0.017230 0.369E-04 514.2968 + 53 -154.235784 0.173E-03 0.402759 0.941E-03 0.017225 0.348E-04 516.9979 + 54 -154.235837 0.178E-03 0.403069 0.974E-03 0.017234 0.354E-04 521.5752 + 55 -154.235819 0.175E-03 0.402970 0.961E-03 0.017231 0.349E-04 525.0419 + 56 -154.235813 0.172E-03 0.402966 0.944E-03 0.017229 0.343E-04 527.7139 + 58 -154.235877 0.200E-03 0.403335 0.108E-02 0.017240 0.398E-04 534.0985 + 60 -154.235851 0.194E-03 0.403162 0.105E-02 0.017236 0.385E-04 537.3392 + 61 -154.235797 0.198E-03 0.402856 0.108E-02 0.017227 0.391E-04 540.1763 + 62 -154.235856 0.202E-03 0.403122 0.110E-02 0.017241 0.395E-04 542.2279 + 63 -154.235841 0.199E-03 0.403020 0.109E-02 0.017239 0.389E-04 546.8118 + 65 -154.235810 0.194E-03 0.402818 0.107E-02 0.017233 0.379E-04 549.2760 + 67 -154.235787 0.189E-03 0.402691 0.104E-02 0.017228 0.370E-04 551.3208 + 68 -154.235825 0.190E-03 0.402870 0.104E-02 0.017237 0.375E-04 554.6480 + 69 -154.235834 0.187E-03 0.402919 0.100E-02 0.017238 0.375E-04 558.0518 + 71 -154.235820 0.182E-03 0.402816 0.976E-03 0.017237 0.365E-04 563.4179 + 73 -154.235891 0.194E-03 0.403093 0.103E-02 0.017254 0.393E-04 565.7425 + 74 -154.235871 0.193E-03 0.403003 0.102E-02 0.017249 0.391E-04 570.2220 + 75 -154.235868 0.180E-03 0.402970 0.958E-03 0.017249 0.367E-04 577.2068 + 77 -154.235860 0.176E-03 0.402925 0.933E-03 0.017248 0.357E-04 578.8958 + 78 -154.235902 0.179E-03 0.403156 0.950E-03 0.017255 0.360E-04 587.4882 + 81 -154.235839 0.170E-03 0.402867 0.908E-03 0.017241 0.344E-04 589.9028 + 82 -154.235851 0.169E-03 0.402934 0.899E-03 0.017244 0.341E-04 593.4459 + 84 -154.235908 0.169E-03 0.403261 0.912E-03 0.017254 0.337E-04 605.5548 + 87 -154.235956 0.168E-03 0.403460 0.899E-03 0.017265 0.336E-04 609.3540 + 89 -154.235980 0.169E-03 0.403589 0.905E-03 0.017270 0.339E-04 612.9529 + 91 -154.235965 0.166E-03 0.403555 0.886E-03 0.017265 0.335E-04 619.1450 + 92 -154.235991 0.166E-03 0.403695 0.887E-03 0.017271 0.336E-04 621.4970 + 93 -154.236009 0.166E-03 0.403816 0.892E-03 0.017273 0.334E-04 624.4144 + 95 -154.236014 0.163E-03 0.403855 0.875E-03 0.017273 0.329E-04 626.2170 + 96 -154.235997 0.163E-03 0.403767 0.871E-03 0.017270 0.327E-04 628.8667 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.738641882678226E-002 9.456045688867020E-005 + 9.456045688867020E-005 1.727001024964265E-002 + ------- + +.. >>>>> [ RES MEM : 10.433609 GB ] [ VIRT MEM : 16.191505 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3091.295530 s ] [ CPU TIME: 128263.384909 s ] <<<<< .. + +* Number of generators 402096 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.013192 1.000000 + +.. >>>>> [ RES MEM : 9.963444 GB ] [ VIRT MEM : 15.686485 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3091.368296 s ] [ CPU TIME: 128268.611227 s ] <<<<< .. + +* Number of selectors 402096 +* pt2_n_tasks_max 41 + Using 1/c_max^2 weight in selection + # Total weight 1.013192 1.000000 +* Correlation ratio 0.8731760252707691 + +Summary at N_det = 407592 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.16001581 -154.15451273 +# Excit. (au) 0.00000000 0.00550307 +# Excit. (eV) 0.00000000 0.14974635 +# PT2 -0.08211904 0.00016395 -0.08148392 0.00016263 +# rPT2 -0.08071568 0.00016115 -0.08010058 0.00015987 +# +# E+PT2 -154.24213485 0.00016395 -154.23599665 0.00016263 +# E+rPT2 -154.24073149 0.00016115 -154.23461332 0.00015987 +# Excit. (au) 0.00000000 0.00023186 0.00613819 0.00023093 +# Excit. (eV) 0.00000000 0.00630927 0.16702876 0.00628396 +# ============ ============================= ============================= + + N_det = 407592 + N_states = 2 + N_cfg = 24875 + + * State 1 + < S^2 > = 2.424180435312184E-011 + E = -154.160015806568 + Variance = 0.407248774527106 +/- 9.204373103207796E-004 + PT norm = 0.131857570229328 +/- 1.246553407374927E-004 + PT2 = -8.211903913219293E-002 +/- 1.639506382146433E-004 + rPT2 = -8.071568247086490E-002 +/- 1.611488370404098E-004 + E+PT2 = -154.242134845700 +/- 1.639506382146433E-004 + E+rPT2 = -154.240731489039 +/- 1.611488370404098E-004 + + * State 2 + < S^2 > = 1.99999995390039 + E = -154.154512731943 + Variance = 0.403766958784967 +/- 8.707405587882400E-004 + PT norm = 0.131415411005113 +/- 1.244733315657993E-004 + PT2 = -8.148392229251322E-002 +/- 1.626328661977550E-004 + rPT2 = -8.010058437928068E-002 +/- 1.598718772392043E-004 + E+PT2 = -154.235996654236 +/- 1.626328661977550E-004 + E+rPT2 = -154.234613316322 +/- 1.598718772392043E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.503074624527926E-003 0.149746346354746 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 6.138191464195364E-003 0.167028762592511 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 6.118172716114270E-003 0.166484024498214 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.819905333198 + Vee = 149.170760193409 + Vecp = 0.000000000000000E+000 + T = 154.039309726177 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.733775623297 + Vee = 149.132832837580 + Vecp = 0.000000000000000E+000 + T = 153.996610446728 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0934 -154.25498638 + -0.1183 -154.24996044 + -0.1601 -154.24966189 + -0.2173 -154.24921880 + -0.2829 -154.24923683 + -0.3529 -154.24768588 + -0.4180 -154.24601351 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0929 -154.24429021 0.01069618 0.29105791 + -0.1160 -154.24452069 0.00543975 0.14802329 + -0.1574 -154.24341750 0.00624439 0.16991859 + -0.2126 -154.24417662 0.00504218 0.13720468 + -0.2748 -154.24573453 0.00350231 0.09530262 + -0.3425 -154.24525166 0.00243422 0.06623862 + -0.4043 -154.24460400 0.00140951 0.03835482 + =========== =================== =================== =================== + +* Number of unique alpha determinants 119284 +* Number of unique beta determinants 119284 +* Saved determinants 975532 + +.. >>>>> [ RES MEM : 6.872646 GB ] [ VIRT MEM : 12.580482 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3410.577922 s ] [ CPU TIME: 128928.546218 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 16 +* Number of determinants 975532 +* Number of threads for diagonalization 72 +* Memory(Gb) 5.820334006100893 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 0 -154.1586139521 0.002270 0.327E-02 -154.1531500621 1.999186 0.320E-02 + 1 -154.1703367866 0.000076 0.112E-03 -154.1645882733 2.000015 0.148E-03 + 2 -154.1706467201 0.000007 0.967E-05 -154.1649268796 2.000003 0.130E-04 + 3 -154.1706724849 0.000001 0.120E-05 -154.1649597446 2.000000 0.164E-05 + 4 -154.1706755798 0.000000 0.161E-06 -154.1649637709 2.000000 0.217E-06 + 5 -154.1706760017 0.000000 0.211E-07 -154.1649643252 2.000000 0.297E-07 + 6 -154.1706760594 0.000000 0.292E-08 -154.1649644038 2.000000 0.446E-08 + 7 -154.1706760678 0.000000 0.428E-09 -154.1649644160 2.000000 0.712E-09 + 8 -154.1706760691 0.000000 0.638E-10 -154.1649644180 2.000000 0.116E-09 + 9 -154.1706760693 0.000000 0.106E-10 -154.1649644183 2.000000 0.193E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 10.682026 GB ] [ VIRT MEM : 17.379532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6528.907575 s ] [ CPU TIME: 133974.531631 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.902618 GB ] [ VIRT MEM : 12.727177 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6529.294529 s ] [ CPU TIME: 133975.858832 s ] <<<<< .. + +* Energy of state 1 -154.1706760692756 +* S^2 of state 1 0.6733424457697446E-10 +* Energy of state 2 -154.1649644182810 +* S^2 of state 2 2.000000027236555 +* Saved determinants 975532 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 6.787918 GB ] [ VIRT MEM : 12.493771 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6544.992181 s ] [ CPU TIME: 134190.613772 s ] <<<<< .. + +* Number of generators 950784 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.013402 1.000000 + +.. >>>>> [ RES MEM : 6.794067 GB ] [ VIRT MEM : 12.503742 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6545.395112 s ] [ CPU TIME: 134219.141205 s ] <<<<< .. + +* Number of selectors 950784 +* pt2_n_tasks_max 96 +* PT2 Energy denominator -154.1706760692756 +* PT2 Energy denominator -154.1649644182810 + +.. >>>>> [ RES MEM : 7.090355 GB ] [ VIRT MEM : 12.804035 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6546.192475 s ] [ CPU TIME: 134274.463658 s ] <<<<< .. + +* Number of generators 919961 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 7.097382 GB ] [ VIRT MEM : 12.810898 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6546.225777 s ] [ CPU TIME: 134276.822404 s ] <<<<< .. + +* Number of selectors 919961 +* pt2_n_tasks_max 92 +* Number of tasks 1021872 +* Number of fragmented tasks 8371 +* Number of threads for PT2 72 +* Memory (Gb) 10.76660401549190 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -154.242663 0.172E-03 0.368390 0.383E-02 0.014729 0.756E-04 386.9315 + 4 -154.242775 0.164E-03 0.367728 0.263E-02 0.014794 0.897E-04 488.4849 + 5 -154.242942 0.270E-03 0.369105 0.273E-02 0.014798 0.681E-04 567.9675 + 6 -154.243052 0.239E-03 0.370389 0.253E-02 0.014797 0.520E-04 662.3109 + 7 -154.243404 0.419E-03 0.372024 0.272E-02 0.014873 0.909E-04 728.5035 + 8 -154.243412 0.386E-03 0.371998 0.249E-02 0.014876 0.822E-04 816.6043 + 9 -154.243782 0.515E-03 0.373969 0.302E-02 0.014946 0.103E-03 904.8019 + 10 -154.243661 0.469E-03 0.374072 0.264E-02 0.014899 0.102E-03 916.2107 + 11 -154.243760 0.432E-03 0.374569 0.245E-02 0.014918 0.930E-04 936.0064 + 12 -154.243710 0.390E-03 0.374012 0.223E-02 0.014919 0.844E-04 992.9494 + 13 -154.243799 0.383E-03 0.374468 0.216E-02 0.014938 0.812E-04 1012.4211 + 14 -154.243798 0.360E-03 0.374169 0.199E-02 0.014949 0.782E-04 1073.3833 + 15 -154.243665 0.361E-03 0.373502 0.197E-02 0.014920 0.785E-04 1114.1626 + 16 -154.243738 0.345E-03 0.373850 0.188E-02 0.014935 0.751E-04 1119.3133 + 17 -154.243697 0.328E-03 0.373579 0.181E-02 0.014927 0.701E-04 1138.7036 + 18 -154.243701 0.309E-03 0.373810 0.172E-02 0.014919 0.665E-04 1184.4499 + 19 -154.243722 0.296E-03 0.373992 0.164E-02 0.014921 0.647E-04 1244.0110 + 20 -154.243759 0.283E-03 0.374058 0.156E-02 0.014933 0.626E-04 1306.4995 + 21 -154.243750 0.269E-03 0.374260 0.149E-02 0.014922 0.606E-04 1317.0719 + 22 -154.243789 0.274E-03 0.374549 0.154E-02 0.014927 0.601E-04 1346.1414 + 23 -154.243642 0.300E-03 0.373663 0.173E-02 0.014902 0.624E-04 1362.1835 + 24 -154.243616 0.295E-03 0.373382 0.171E-02 0.014903 0.606E-04 1402.2144 + 25 -154.243704 0.297E-03 0.373921 0.172E-02 0.014916 0.596E-04 1418.3977 + 26 -154.243609 0.301E-03 0.373297 0.177E-02 0.014903 0.588E-04 1431.7787 + 27 -154.243540 0.289E-03 0.373155 0.170E-02 0.014884 0.563E-04 1486.5162 + 28 -154.243429 0.300E-03 0.372630 0.172E-02 0.014860 0.596E-04 1535.9435 + 29 -154.243539 0.310E-03 0.373297 0.179E-02 0.014878 0.604E-04 1583.8799 + 30 -154.243497 0.302E-03 0.373077 0.175E-02 0.014870 0.589E-04 1631.1404 + 31 -154.243541 0.295E-03 0.373241 0.170E-02 0.014881 0.582E-04 1648.3657 + 32 -154.243520 0.290E-03 0.373197 0.165E-02 0.014875 0.571E-04 1697.9204 + 33 -154.243490 0.282E-03 0.373124 0.160E-02 0.014867 0.560E-04 1720.5649 + 34 -154.243423 0.282E-03 0.372610 0.163E-02 0.014859 0.548E-04 1771.7324 + 35 -154.243391 0.271E-03 0.372376 0.159E-02 0.014855 0.516E-04 1787.5484 + 36 -154.243383 0.263E-03 0.372366 0.155E-02 0.014852 0.502E-04 1816.5243 + 37 -154.243353 0.258E-03 0.372198 0.152E-02 0.014848 0.491E-04 1823.8313 + 38 -154.243333 0.253E-03 0.372063 0.146E-02 0.014846 0.492E-04 1837.1294 + 39 -154.243281 0.252E-03 0.371822 0.144E-02 0.014835 0.492E-04 1853.0854 + 40 -154.243336 0.252E-03 0.372113 0.143E-02 0.014846 0.492E-04 1871.4284 + 41 -154.243268 0.255E-03 0.371806 0.143E-02 0.014830 0.505E-04 1903.1093 + 42 -154.243289 0.250E-03 0.372057 0.142E-02 0.014829 0.493E-04 1941.9493 + 43 -154.243245 0.248E-03 0.371895 0.140E-02 0.014818 0.495E-04 1987.7094 + 44 -154.243303 0.249E-03 0.372142 0.139E-02 0.014831 0.502E-04 1994.3695 + 45 -154.243307 0.244E-03 0.372216 0.136E-02 0.014830 0.491E-04 2013.8573 + 46 -154.243290 0.245E-03 0.372047 0.136E-02 0.014830 0.491E-04 2022.8324 + 47 -154.243320 0.242E-03 0.372313 0.136E-02 0.014833 0.481E-04 2061.6033 + 48 -154.243254 0.246E-03 0.371954 0.138E-02 0.014820 0.489E-04 2077.2802 + 49 -154.243196 0.257E-03 0.371579 0.143E-02 0.014812 0.518E-04 2089.9773 + 50 -154.243184 0.253E-03 0.371536 0.140E-02 0.014808 0.509E-04 2113.0484 + 51 -154.243142 0.251E-03 0.371293 0.139E-02 0.014801 0.504E-04 2130.3314 + 52 -154.243137 0.251E-03 0.371350 0.140E-02 0.014797 0.498E-04 2147.0233 + 53 -154.243153 0.246E-03 0.371504 0.138E-02 0.014797 0.489E-04 2159.6793 + 54 -154.243164 0.242E-03 0.371539 0.135E-02 0.014800 0.480E-04 2176.0300 + 55 -154.243156 0.238E-03 0.371479 0.133E-02 0.014798 0.472E-04 2193.5775 + 56 -154.243138 0.234E-03 0.371453 0.131E-02 0.014792 0.467E-04 2200.8569 + 57 -154.243136 0.230E-03 0.371364 0.129E-02 0.014795 0.459E-04 2202.7836 + 58 -154.243126 0.224E-03 0.371309 0.125E-02 0.014793 0.449E-04 2223.0055 + 59 -154.243076 0.225E-03 0.371086 0.125E-02 0.014782 0.456E-04 2228.2813 + 60 -154.243054 0.223E-03 0.370973 0.123E-02 0.014777 0.450E-04 2240.2453 + 61 -154.243043 0.219E-03 0.370919 0.121E-02 0.014775 0.443E-04 2252.1859 + 62 -154.243042 0.216E-03 0.370933 0.119E-02 0.014774 0.436E-04 2265.8375 + 63 -154.243039 0.212E-03 0.370882 0.118E-02 0.014775 0.429E-04 2286.9853 + 64 -154.242970 0.209E-03 0.370528 0.114E-02 0.014762 0.428E-04 2292.9673 + 65 -154.242942 0.207E-03 0.370338 0.114E-02 0.014758 0.423E-04 2297.7400 + 67 -154.243025 0.209E-03 0.370844 0.116E-02 0.014773 0.423E-04 2306.1742 + 68 -154.242991 0.209E-03 0.370687 0.115E-02 0.014765 0.423E-04 2319.3867 + 69 -154.242983 0.206E-03 0.370703 0.114E-02 0.014761 0.419E-04 2333.3418 + 70 -154.242929 0.210E-03 0.370396 0.116E-02 0.014752 0.424E-04 2335.8303 + 71 -154.242928 0.203E-03 0.370378 0.113E-02 0.014752 0.405E-04 2352.7803 + 72 -154.242922 0.201E-03 0.370331 0.112E-02 0.014751 0.399E-04 2354.8393 + 73 -154.242916 0.198E-03 0.370305 0.110E-02 0.014750 0.394E-04 2361.7073 + 74 -154.242930 0.196E-03 0.370377 0.109E-02 0.014752 0.389E-04 2383.4319 + 75 -154.242948 0.194E-03 0.370494 0.108E-02 0.014755 0.385E-04 2390.0179 + 76 -154.242959 0.192E-03 0.370569 0.107E-02 0.014756 0.380E-04 2402.6545 + 77 -154.242955 0.193E-03 0.370549 0.107E-02 0.014755 0.383E-04 2411.2505 + 78 -154.242981 0.192E-03 0.370732 0.107E-02 0.014758 0.379E-04 2432.5873 + 80 -154.242988 0.188E-03 0.370760 0.105E-02 0.014760 0.370E-04 2443.8256 + 81 -154.243000 0.186E-03 0.370825 0.103E-02 0.014762 0.367E-04 2447.8685 + 82 -154.242959 0.190E-03 0.370625 0.105E-02 0.014754 0.377E-04 2461.5423 + 84 -154.242965 0.187E-03 0.370629 0.103E-02 0.014756 0.369E-04 2481.5896 + 85 -154.242991 0.186E-03 0.370772 0.103E-02 0.014761 0.368E-04 2484.4082 + 86 -154.242968 0.186E-03 0.370619 0.103E-02 0.014758 0.365E-04 2497.9204 + 87 -154.243018 0.190E-03 0.370893 0.105E-02 0.014768 0.374E-04 2513.1114 + 88 -154.243030 0.188E-03 0.370948 0.104E-02 0.014770 0.370E-04 2514.2364 + 89 -154.243032 0.184E-03 0.370908 0.104E-02 0.014773 0.354E-04 2525.7412 + 90 -154.242993 0.187E-03 0.370721 0.105E-02 0.014765 0.360E-04 2527.5291 + 91 -154.242977 0.185E-03 0.370613 0.104E-02 0.014762 0.356E-04 2547.9616 + 92 -154.242945 0.183E-03 0.370460 0.104E-02 0.014756 0.351E-04 2556.0173 + 93 -154.242929 0.182E-03 0.370366 0.103E-02 0.014753 0.348E-04 2565.1969 + 94 -154.242910 0.181E-03 0.370273 0.102E-02 0.014749 0.346E-04 2568.7483 + 95 -154.242929 0.180E-03 0.370327 0.101E-02 0.014754 0.347E-04 2575.8384 + 96 -154.242909 0.179E-03 0.370219 0.101E-02 0.014751 0.345E-04 2582.6383 + 97 -154.242894 0.178E-03 0.370084 0.996E-03 0.014750 0.342E-04 2596.5645 + 98 -154.242905 0.176E-03 0.370189 0.992E-03 0.014750 0.339E-04 2607.8563 + 100 -154.242892 0.173E-03 0.370131 0.974E-03 0.014748 0.333E-04 2613.4768 + 101 -154.242905 0.172E-03 0.370196 0.967E-03 0.014750 0.330E-04 2616.3334 + 103 -154.242883 0.170E-03 0.370065 0.954E-03 0.014746 0.328E-04 2634.1206 + 104 -154.242945 0.168E-03 0.370461 0.940E-03 0.014755 0.324E-04 2650.9722 + 105 -154.242933 0.167E-03 0.370388 0.933E-03 0.014753 0.321E-04 2667.2554 + 107 -154.242921 0.164E-03 0.370336 0.918E-03 0.014751 0.318E-04 2670.1873 + 108 -154.242937 0.164E-03 0.370381 0.910E-03 0.014755 0.318E-04 2672.6784 + 109 -154.242947 0.163E-03 0.370444 0.904E-03 0.014757 0.315E-04 2678.6303 + 110 -154.242919 0.157E-03 0.370251 0.877E-03 0.014753 0.306E-04 2688.5754 + 111 -154.242907 0.156E-03 0.370150 0.875E-03 0.014752 0.304E-04 2701.5973 + 112 -154.242924 0.156E-03 0.370227 0.871E-03 0.014756 0.303E-04 2704.4952 + 113 -154.242920 0.155E-03 0.370207 0.863E-03 0.014755 0.301E-04 2716.9877 + 114 -154.242934 0.154E-03 0.370258 0.857E-03 0.014758 0.300E-04 2734.1023 + 115 -154.242920 0.153E-03 0.370185 0.853E-03 0.014756 0.298E-04 2739.5045 + 116 -154.242910 0.155E-03 0.370162 0.858E-03 0.014753 0.301E-04 2742.9634 + 117 -154.242909 0.153E-03 0.370183 0.851E-03 0.014751 0.299E-04 2747.9820 + 118 -154.242900 0.152E-03 0.370147 0.845E-03 0.014750 0.297E-04 2751.0006 + 119 -154.242904 0.151E-03 0.370191 0.839E-03 0.014750 0.294E-04 2752.7606 + 120 -154.242904 0.150E-03 0.370218 0.832E-03 0.014749 0.292E-04 2769.0426 + 121 -154.242904 0.148E-03 0.370212 0.825E-03 0.014749 0.290E-04 2773.8268 + 122 -154.242891 0.148E-03 0.370116 0.824E-03 0.014748 0.287E-04 2781.6605 + 123 -154.242910 0.148E-03 0.370220 0.824E-03 0.014751 0.287E-04 2801.2513 + 124 -154.242902 0.147E-03 0.370186 0.818E-03 0.014749 0.286E-04 2814.2373 + 125 -154.242917 0.144E-03 0.370215 0.802E-03 0.014754 0.284E-04 2829.3398 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 14.240219 GB ] [ VIRT MEM : 21.778172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9383.853705 s ] [ CPU TIME: 336895.857684 s ] <<<<< .. + +* Number of generators 916261 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 14.243256 GB ] [ VIRT MEM : 21.781094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9383.887922 s ] [ CPU TIME: 336898.315261 s ] <<<<< .. + +* Number of selectors 916261 +* pt2_n_tasks_max 92 +* Number of tasks 1014955 +* Number of fragmented tasks 8000 +* Number of threads for PT2 72 +* Memory (Gb) 10.76631083887070 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -154.238339 0.369E-03 0.375192 0.123E-02 0.014999 0.117E-03 410.7551 + 4 -154.237674 0.772E-03 0.371678 0.394E-02 0.014863 0.169E-03 510.6031 + 5 -154.237329 0.669E-03 0.370934 0.304E-02 0.014759 0.163E-03 597.0145 + 6 -154.237140 0.574E-03 0.370507 0.242E-02 0.014709 0.143E-03 691.3320 + 7 -154.237141 0.478E-03 0.369957 0.209E-02 0.014727 0.120E-03 750.2140 + 8 -154.236712 0.606E-03 0.367439 0.317E-02 0.014655 0.128E-03 838.2684 + 9 -154.236829 0.548E-03 0.368070 0.286E-02 0.014675 0.114E-03 917.4483 + 10 -154.236959 0.503E-03 0.368868 0.269E-02 0.014697 0.102E-03 935.0312 + 11 -154.236904 0.455E-03 0.368249 0.250E-02 0.014698 0.920E-04 956.2069 + 12 -154.237129 0.470E-03 0.369344 0.251E-02 0.014742 0.951E-04 1015.3949 + 13 -154.237245 0.458E-03 0.369899 0.245E-02 0.014767 0.922E-04 1036.7929 + 14 -154.237229 0.425E-03 0.369597 0.230E-02 0.014773 0.854E-04 1085.0407 + 15 -154.237129 0.408E-03 0.369012 0.222E-02 0.014756 0.813E-04 1117.3318 + 16 -154.237174 0.384E-03 0.369218 0.208E-02 0.014765 0.765E-04 1126.9246 + 17 -154.237375 0.410E-03 0.369815 0.210E-02 0.014822 0.874E-04 1138.1095 + 18 -154.237646 0.474E-03 0.371484 0.260E-02 0.014867 0.944E-04 1174.0874 + 19 -154.237629 0.448E-03 0.371221 0.247E-02 0.014871 0.893E-04 1241.9731 + 20 -154.237614 0.428E-03 0.371201 0.235E-02 0.014866 0.867E-04 1297.8481 + 21 -154.237773 0.438E-03 0.372193 0.245E-02 0.014892 0.864E-04 1305.9044 + 22 -154.237788 0.418E-03 0.372467 0.235E-02 0.014887 0.824E-04 1340.1570 + 23 -154.237723 0.417E-03 0.371884 0.235E-02 0.014884 0.819E-04 1357.7699 + 24 -154.237564 0.430E-03 0.370971 0.243E-02 0.014856 0.834E-04 1391.2142 + 25 -154.237547 0.413E-03 0.371008 0.233E-02 0.014848 0.803E-04 1405.7432 + 26 -154.237496 0.398E-03 0.370690 0.225E-02 0.014841 0.771E-04 1418.3511 + 27 -154.237444 0.387E-03 0.370344 0.220E-02 0.014834 0.745E-04 1473.3718 + 28 -154.237533 0.383E-03 0.370850 0.218E-02 0.014850 0.736E-04 1526.2820 + 29 -154.237390 0.395E-03 0.370137 0.219E-02 0.014822 0.769E-04 1574.2136 + 30 -154.237388 0.381E-03 0.370198 0.212E-02 0.014819 0.743E-04 1619.6893 + 31 -154.237447 0.374E-03 0.370548 0.208E-02 0.014830 0.726E-04 1636.2351 + 32 -154.237455 0.362E-03 0.370723 0.202E-02 0.014828 0.703E-04 1692.5250 + 33 -154.237549 0.368E-03 0.371393 0.207E-02 0.014839 0.704E-04 1702.2816 + 34 -154.237520 0.358E-03 0.371318 0.201E-02 0.014831 0.688E-04 1754.1216 + 35 -154.237440 0.351E-03 0.370760 0.199E-02 0.014820 0.670E-04 1779.8549 + 36 -154.237457 0.341E-03 0.370882 0.193E-02 0.014822 0.651E-04 1796.1925 + 37 -154.237444 0.332E-03 0.370856 0.188E-02 0.014818 0.635E-04 1809.5059 + 38 -154.237492 0.315E-03 0.371150 0.180E-02 0.014826 0.595E-04 1820.0730 + 39 -154.237420 0.315E-03 0.370838 0.178E-02 0.014810 0.600E-04 1836.5219 + 40 -154.237407 0.307E-03 0.370828 0.173E-02 0.014805 0.587E-04 1860.2579 + 41 -154.237410 0.300E-03 0.370867 0.169E-02 0.014805 0.573E-04 1886.6221 + 42 -154.237324 0.300E-03 0.370374 0.171E-02 0.014790 0.566E-04 1929.6180 + 43 -154.237421 0.309E-03 0.370916 0.176E-02 0.014808 0.581E-04 1968.3725 + 44 -154.237433 0.302E-03 0.371012 0.172E-02 0.014809 0.567E-04 1975.7659 + 45 -154.237483 0.296E-03 0.371203 0.168E-02 0.014821 0.562E-04 1999.9120 + 46 -154.237452 0.291E-03 0.371091 0.164E-02 0.014813 0.555E-04 2007.2490 + 47 -154.237471 0.286E-03 0.371238 0.161E-02 0.014815 0.544E-04 2043.6829 + 48 -154.237513 0.285E-03 0.371407 0.158E-02 0.014825 0.550E-04 2060.0062 + 49 -154.237473 0.282E-03 0.371231 0.156E-02 0.014816 0.546E-04 2073.6552 + 50 -154.237495 0.277E-03 0.371331 0.153E-02 0.014821 0.537E-04 2102.4120 + 51 -154.237598 0.277E-03 0.371877 0.154E-02 0.014840 0.536E-04 2111.9922 + 52 -154.237548 0.276E-03 0.371631 0.153E-02 0.014830 0.535E-04 2126.5323 + 53 -154.237532 0.272E-03 0.371490 0.151E-02 0.014828 0.525E-04 2138.9093 + 54 -154.237524 0.267E-03 0.371480 0.150E-02 0.014825 0.513E-04 2155.6291 + 55 -154.237518 0.263E-03 0.371442 0.147E-02 0.014825 0.503E-04 2172.0411 + 56 -154.237523 0.258E-03 0.371471 0.145E-02 0.014825 0.494E-04 2181.2249 + 57 -154.237504 0.254E-03 0.371341 0.143E-02 0.014822 0.486E-04 2185.0453 + 58 -154.237540 0.252E-03 0.371589 0.142E-02 0.014828 0.481E-04 2205.6828 + 59 -154.237544 0.248E-03 0.371546 0.140E-02 0.014831 0.471E-04 2211.9545 + 60 -154.237527 0.245E-03 0.371461 0.138E-02 0.014827 0.464E-04 2223.1651 + 61 -154.237514 0.241E-03 0.371440 0.136E-02 0.014823 0.459E-04 2234.5711 + 62 -154.237552 0.240E-03 0.371658 0.136E-02 0.014830 0.456E-04 2248.2149 + 63 -154.237506 0.241E-03 0.371406 0.136E-02 0.014821 0.457E-04 2269.6460 + 64 -154.237555 0.239E-03 0.371657 0.136E-02 0.014831 0.452E-04 2274.0780 + 65 -154.237542 0.236E-03 0.371582 0.134E-02 0.014829 0.445E-04 2280.6519 + 67 -154.237548 0.229E-03 0.371674 0.130E-02 0.014828 0.433E-04 2294.4600 + 68 -154.237557 0.229E-03 0.371727 0.129E-02 0.014830 0.433E-04 2298.0000 + 69 -154.237531 0.227E-03 0.371616 0.128E-02 0.014824 0.431E-04 2310.1867 + 70 -154.237526 0.224E-03 0.371603 0.126E-02 0.014823 0.425E-04 2312.7992 + 71 -154.237491 0.223E-03 0.371429 0.126E-02 0.014816 0.425E-04 2335.1279 + 73 -154.237517 0.219E-03 0.371592 0.122E-02 0.014820 0.423E-04 2348.5082 + 74 -154.237464 0.223E-03 0.371288 0.124E-02 0.014810 0.428E-04 2357.7295 + 75 -154.237489 0.221E-03 0.371399 0.123E-02 0.014816 0.426E-04 2369.9601 + 77 -154.237485 0.217E-03 0.371388 0.121E-02 0.014815 0.417E-04 2385.7009 + 78 -154.237486 0.215E-03 0.371433 0.120E-02 0.014813 0.413E-04 2398.4065 + 79 -154.237482 0.213E-03 0.371411 0.119E-02 0.014813 0.408E-04 2401.8920 + 80 -154.237471 0.210E-03 0.371363 0.117E-02 0.014810 0.403E-04 2419.0821 + 81 -154.237466 0.208E-03 0.371343 0.116E-02 0.014808 0.399E-04 2424.3641 + 82 -154.237481 0.206E-03 0.371430 0.115E-02 0.014811 0.395E-04 2434.2000 + 83 -154.237462 0.201E-03 0.371321 0.112E-02 0.014808 0.386E-04 2440.6010 + 84 -154.237514 0.205E-03 0.371606 0.114E-02 0.014817 0.393E-04 2454.3021 + 85 -154.237517 0.203E-03 0.371609 0.113E-02 0.014818 0.388E-04 2461.6347 + 86 -154.237516 0.200E-03 0.371575 0.112E-02 0.014819 0.384E-04 2476.6743 + 87 -154.237509 0.198E-03 0.371529 0.110E-02 0.014818 0.380E-04 2488.2669 + 88 -154.237498 0.196E-03 0.371474 0.109E-02 0.014815 0.376E-04 2489.5950 + 89 -154.237487 0.194E-03 0.371422 0.108E-02 0.014813 0.372E-04 2506.2497 + 91 -154.237435 0.190E-03 0.371173 0.106E-02 0.014802 0.367E-04 2520.4530 + 92 -154.237440 0.188E-03 0.371207 0.105E-02 0.014803 0.364E-04 2537.5512 + 93 -154.237440 0.186E-03 0.371193 0.103E-02 0.014804 0.360E-04 2549.2420 + 96 -154.237405 0.179E-03 0.371016 0.988E-03 0.014797 0.348E-04 2554.7000 + 97 -154.237410 0.177E-03 0.371055 0.979E-03 0.014797 0.344E-04 2570.1731 + 98 -154.237420 0.176E-03 0.371120 0.971E-03 0.014799 0.341E-04 2572.0519 + 99 -154.237434 0.175E-03 0.371178 0.963E-03 0.014802 0.339E-04 2573.1089 + 100 -154.237422 0.171E-03 0.371110 0.946E-03 0.014800 0.333E-04 2583.8402 + 101 -154.237402 0.171E-03 0.371003 0.942E-03 0.014796 0.332E-04 2584.9053 + 102 -154.237386 0.170E-03 0.370914 0.937E-03 0.014793 0.330E-04 2585.9400 + 103 -154.237370 0.169E-03 0.370844 0.931E-03 0.014789 0.329E-04 2602.1600 + 104 -154.237409 0.172E-03 0.371058 0.946E-03 0.014796 0.334E-04 2619.5208 + 105 -154.237440 0.173E-03 0.371219 0.951E-03 0.014802 0.337E-04 2632.7630 + 106 -154.237483 0.175E-03 0.371491 0.963E-03 0.014809 0.339E-04 2633.9193 + 107 -154.237457 0.175E-03 0.371319 0.970E-03 0.014805 0.339E-04 2636.6954 + 108 -154.237442 0.174E-03 0.371247 0.964E-03 0.014802 0.337E-04 2638.7980 + 109 -154.237438 0.173E-03 0.371220 0.955E-03 0.014801 0.334E-04 2644.7107 + 110 -154.237417 0.172E-03 0.371118 0.952E-03 0.014797 0.333E-04 2651.9146 + 111 -154.237427 0.171E-03 0.371155 0.944E-03 0.014800 0.331E-04 2671.7904 + 113 -154.237384 0.164E-03 0.370902 0.903E-03 0.014792 0.318E-04 2682.1801 + 114 -154.237417 0.166E-03 0.371080 0.913E-03 0.014798 0.321E-04 2694.3930 + 115 -154.237414 0.164E-03 0.371046 0.905E-03 0.014798 0.318E-04 2701.8406 + 116 -154.237400 0.164E-03 0.370953 0.902E-03 0.014796 0.316E-04 2705.8811 + 118 -154.237406 0.161E-03 0.371027 0.890E-03 0.014796 0.311E-04 2710.9478 + 119 -154.237403 0.156E-03 0.371055 0.870E-03 0.014794 0.298E-04 2712.9350 + 120 -154.237428 0.157E-03 0.371191 0.873E-03 0.014799 0.300E-04 2728.5763 + 121 -154.237427 0.156E-03 0.371192 0.866E-03 0.014798 0.297E-04 2731.8680 + 122 -154.237406 0.156E-03 0.371095 0.864E-03 0.014794 0.298E-04 2741.5198 + 123 -154.237400 0.155E-03 0.371070 0.858E-03 0.014792 0.296E-04 2756.3182 + 124 -154.237372 0.156E-03 0.370890 0.870E-03 0.014788 0.297E-04 2781.4620 + 125 -154.237362 0.155E-03 0.370860 0.863E-03 0.014785 0.296E-04 2786.1350 + 126 -154.237356 0.152E-03 0.370832 0.850E-03 0.014784 0.288E-04 2806.5260 + 128 -154.237345 0.150E-03 0.370778 0.841E-03 0.014782 0.285E-04 2818.2811 + 129 -154.237351 0.149E-03 0.370806 0.835E-03 0.014783 0.283E-04 2820.6580 + 131 -154.237391 0.144E-03 0.371041 0.818E-03 0.014790 0.271E-04 2832.2930 + 132 -154.237396 0.143E-03 0.371060 0.812E-03 0.014791 0.269E-04 2834.4854 + 133 -154.237383 0.143E-03 0.370978 0.810E-03 0.014789 0.268E-04 2835.7990 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.475393664813638E-002 -5.331736120756616E-006 + -5.331736120756616E-006 1.478886275671861E-002 + ------- + +.. >>>>> [ RES MEM : 6.459385 GB ] [ VIRT MEM : 12.301910 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12229.706937 s ] [ CPU TIME: 540057.548235 s ] <<<<< .. + +* Number of generators 950784 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.013402 1.000000 + +.. >>>>> [ RES MEM : 6.346069 GB ] [ VIRT MEM : 12.108788 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12229.775926 s ] [ CPU TIME: 540062.418001 s ] <<<<< .. + +* Number of selectors 950784 +* pt2_n_tasks_max 96 + Using 1/c_max^2 weight in selection + # Total weight 1.013402 1.000000 +* Correlation ratio 0.8883415592891212 + +Summary at N_det = 975532 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.17067607 -154.16496442 +# Excit. (au) 0.00000000 0.00571165 +# Excit. (eV) 0.00000000 0.15542200 +# PT2 -0.07224083 0.00014439 -0.07241847 0.00014289 +# rPT2 -0.07119049 0.00014229 -0.07136309 0.00014081 +# +# E+PT2 -154.24291690 0.00014439 -154.23738288 0.00014289 +# E+rPT2 -154.24186656 0.00014229 -154.23632751 0.00014081 +# Excit. (au) 0.00000000 0.00020420 0.00553402 0.00020314 +# Excit. (eV) 0.00000000 0.00555646 0.15058828 0.00552767 +# ============ ============================= ============================= + + N_det = 975532 + N_states = 2 + N_cfg = 49811 + + * State 1 + < S^2 > = 6.733424457697446E-011 + E = -154.170676069276 + Variance = 0.370214784873503 +/- 8.024838065448048E-004 + PT norm = 0.121465783857580 +/- 1.168470927096444E-004 + PT2 = -7.224083027986561E-002 +/- 1.443884088935460E-004 + rPT2 = -7.119049029608737E-002 +/- 1.422890847514025E-004 + E+PT2 = -154.242916899555 +/- 1.443884088935460E-004 + E+rPT2 = -154.241866559572 +/- 1.422890847514025E-004 + + * State 2 + < S^2 > = 2.00000002723656 + E = -154.164964418281 + Variance = 0.370977583416006 +/- 8.102988594427962E-004 + PT norm = 0.121609468203420 +/- 1.101364379915289E-004 + PT2 = -7.241846611871032E-002 +/- 1.428880952115756E-004 + rPT2 = -7.136308721597749E-002 +/- 1.408057384699845E-004 + E+PT2 = -154.237382884400 +/- 1.428880952115756E-004 + E+rPT2 = -154.236327505497 +/- 1.408057384699845E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.711650994612683E-003 0.155422000691127 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.534015155769303E-003 0.150588281422648 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.539054074724784E-003 0.150725397444989 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.840400916705 + Vee = 149.157013233646 + Vecp = 0.000000000000000E+000 + T = 154.062892006738 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.747661871574 + Vee = 149.115323286829 + Vecp = 0.000000000000000E+000 + T = 154.017554559420 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0807 -154.25034998 + -0.0934 -154.25289610 + -0.1183 -154.25047748 + -0.1601 -154.24999912 + -0.2173 -154.24951965 + -0.2829 -154.24946023 + -0.3529 -154.24812476 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0801 -154.25032806 0.00002192 0.00059644 + -0.0929 -154.24682209 0.00607400 0.16528207 + -0.1160 -154.24560305 0.00487443 0.13264004 + -0.1574 -154.24420581 0.00579332 0.15764426 + -0.2126 -154.24455200 0.00496765 0.13517679 + -0.2748 -154.24575498 0.00370525 0.10082492 + -0.3425 -154.24534702 0.00277774 0.07558620 + =========== =================== =================== =================== + +* Number of unique alpha determinants 227373 +* Number of unique beta determinants 227373 +* Saved determinants 2330366 + +.. >>>>> [ RES MEM : 7.777424 GB ] [ VIRT MEM : 13.502125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13313.164477 s ] [ CPU TIME: 541836.352485 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 16 +* Number of determinants 2330366 +* Number of threads for diagonalization 72 +* Memory(Gb) 13.73055922240019 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 0 -154.1664131922 0.006521 0.391E-02 -154.1606803491 1.996595 0.391E-02 + 1 -154.1798639076 0.000204 0.176E-03 -154.1740189531 2.000039 0.192E-03 + 2 -154.1803382145 0.000017 0.176E-04 -154.1745112994 2.000007 0.163E-04 + 3 -154.1803842628 0.000002 0.265E-05 -154.1745577409 2.000001 0.211E-05 + 4 -154.1803910576 0.000000 0.363E-06 -154.1745635708 2.000000 0.304E-06 + 5 -154.1803920512 0.000000 0.531E-07 -154.1745644028 2.000000 0.533E-07 + 6 -154.1803922007 0.000000 0.800E-08 -154.1745645468 2.000000 0.963E-08 + 7 -154.1803922244 0.000000 0.131E-08 -154.1745645733 2.000000 0.166E-08 + 8 -154.1803922283 0.000000 0.222E-09 -154.1745645778 2.000000 0.308E-09 + 9 -154.1803922290 0.000000 0.391E-10 -154.1745645786 2.000000 0.579E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 16.731628 GB ] [ VIRT MEM : 24.531609 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24055.466368 s ] [ CPU TIME: 557906.641614 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.425392 GB ] [ VIRT MEM : 13.141457 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24056.347426 s ] [ CPU TIME: 557907.517435 s ] <<<<< .. + +* Energy of state 1 -154.1803922289806 +* S^2 of state 1 0.4693441370500465E-10 +* Energy of state 2 -154.1745645786067 +* S^2 of state 2 1.999999960182918 +* Saved determinants 2330366 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 7.428387 GB ] [ VIRT MEM : 13.141457 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24093.133227 s ] [ CPU TIME: 558353.797070 s ] <<<<< .. + +* Number of generators 2226430 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.013730 1.000000 + +.. >>>>> [ RES MEM : 7.444221 GB ] [ VIRT MEM : 13.156033 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24094.152775 s ] [ CPU TIME: 558414.259230 s ] <<<<< .. + +* Number of selectors 2226430 +* pt2_n_tasks_max 223 +* PT2 Energy denominator -154.1803922289806 +* PT2 Energy denominator -154.1745645786067 + +.. >>>>> [ RES MEM : 8.155888 GB ] [ VIRT MEM : 13.872906 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24095.899033 s ] [ CPU TIME: 558510.535326 s ] <<<<< .. + +* Number of generators 2133713 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 8.150524 GB ] [ VIRT MEM : 13.866791 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24095.975983 s ] [ CPU TIME: 558513.436722 s ] <<<<< .. + +* Number of selectors 2133713 +* pt2_n_tasks_max 214 +* Number of tasks 2333918 +* Number of fragmented tasks 8785 +* Number of threads for PT2 72 +* Memory (Gb) 25.68968546207994 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -154.244690 0.529E-03 0.339340 0.161E-02 0.012715 0.140E-03 2480.2904 + 4 -154.244253 0.570E-03 0.337678 0.205E-02 0.012607 0.145E-03 3091.8464 + 5 -154.243761 0.689E-03 0.335946 0.243E-02 0.012477 0.180E-03 3583.6866 + 6 -154.243378 0.680E-03 0.333342 0.343E-02 0.012417 0.156E-03 4174.9773 + 7 -154.243364 0.570E-03 0.333863 0.292E-02 0.012390 0.134E-03 4548.4809 + 8 -154.243316 0.508E-03 0.333310 0.264E-02 0.012397 0.118E-03 5102.8043 + 9 -154.243132 0.481E-03 0.332331 0.252E-02 0.012361 0.109E-03 5605.1378 + 10 -154.243295 0.470E-03 0.333182 0.245E-02 0.012391 0.104E-03 5680.7447 + 11 -154.243171 0.444E-03 0.332793 0.224E-02 0.012357 0.100E-03 5799.1139 + 12 -154.243636 0.629E-03 0.335048 0.311E-02 0.012458 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0.012627 0.384E-04 16465.1831 + 121 -154.238584 0.206E-03 0.338391 0.117E-02 0.012627 0.381E-04 16474.0995 + 122 -154.238577 0.204E-03 0.338382 0.116E-02 0.012625 0.378E-04 16519.1755 + 123 -154.238557 0.204E-03 0.338268 0.116E-02 0.012621 0.377E-04 16611.5268 + 124 -154.238607 0.208E-03 0.338560 0.119E-02 0.012630 0.384E-04 16707.4818 + 125 -154.238582 0.208E-03 0.338420 0.118E-02 0.012626 0.384E-04 16784.8885 + 126 -154.238574 0.207E-03 0.338373 0.118E-02 0.012624 0.381E-04 16884.2788 + 128 -154.238516 0.204E-03 0.338070 0.117E-02 0.012612 0.372E-04 16962.4575 + 129 -154.238509 0.202E-03 0.338014 0.116E-02 0.012611 0.370E-04 16974.7715 + 131 -154.238505 0.199E-03 0.338005 0.114E-02 0.012610 0.364E-04 17041.6355 + 132 -154.238513 0.198E-03 0.338019 0.113E-02 0.012613 0.362E-04 17046.6185 + 133 -154.238496 0.196E-03 0.337905 0.112E-02 0.012610 0.358E-04 17063.9524 + 134 -154.238491 0.194E-03 0.337859 0.112E-02 0.012610 0.355E-04 17117.1996 + 135 -154.238502 0.193E-03 0.337921 0.111E-02 0.012612 0.353E-04 17156.9176 + 136 -154.238496 0.192E-03 0.337895 0.110E-02 0.012610 0.351E-04 17210.7305 + 137 -154.238480 0.191E-03 0.337798 0.110E-02 0.012608 0.350E-04 17295.6655 + 138 -154.238491 0.190E-03 0.337882 0.109E-02 0.012609 0.347E-04 17356.1716 + 139 -154.238451 0.188E-03 0.337691 0.108E-02 0.012600 0.343E-04 17361.9003 + 140 -154.238454 0.187E-03 0.337708 0.108E-02 0.012601 0.341E-04 17368.4525 + 141 -154.238465 0.186E-03 0.337749 0.107E-02 0.012604 0.339E-04 17404.9066 + 142 -154.238458 0.185E-03 0.337705 0.106E-02 0.012602 0.337E-04 17468.8838 + 143 -154.238461 0.183E-03 0.337741 0.106E-02 0.012603 0.335E-04 17544.5793 + 144 -154.238459 0.177E-03 0.337681 0.102E-02 0.012604 0.325E-04 17570.6121 + 145 -154.238448 0.176E-03 0.337636 0.101E-02 0.012602 0.324E-04 17580.2585 + 146 -154.238427 0.176E-03 0.337509 0.101E-02 0.012598 0.324E-04 17629.6195 + 147 -154.238441 0.175E-03 0.337580 0.101E-02 0.012601 0.323E-04 17704.2085 + 148 -154.238430 0.175E-03 0.337519 0.100E-02 0.012599 0.321E-04 17735.7646 + 149 -154.238446 0.174E-03 0.337593 0.997E-03 0.012602 0.320E-04 17788.4396 + 150 -154.238457 0.173E-03 0.337726 0.985E-03 0.012602 0.319E-04 17806.2548 + 151 -154.238460 0.171E-03 0.337744 0.979E-03 0.012602 0.316E-04 17856.9618 + 152 -154.238430 0.173E-03 0.337554 0.991E-03 0.012597 0.318E-04 17928.5927 + 153 -154.238442 0.172E-03 0.337609 0.986E-03 0.012600 0.317E-04 18004.5446 + 154 -154.238429 0.172E-03 0.337551 0.981E-03 0.012597 0.316E-04 18066.9625 + 155 -154.238405 0.172E-03 0.337421 0.983E-03 0.012592 0.317E-04 18145.0010 + 156 -154.238391 0.172E-03 0.337344 0.980E-03 0.012590 0.316E-04 18190.8658 + 157 -154.238375 0.171E-03 0.337253 0.978E-03 0.012587 0.316E-04 18240.6291 + 158 -154.238363 0.169E-03 0.337180 0.963E-03 0.012585 0.311E-04 18266.1673 + 159 -154.238356 0.168E-03 0.337123 0.959E-03 0.012584 0.309E-04 18310.9775 + 160 -154.238342 0.167E-03 0.337044 0.956E-03 0.012581 0.308E-04 18363.3165 + 161 -154.238335 0.166E-03 0.336997 0.951E-03 0.012580 0.306E-04 18381.6298 + 162 -154.238326 0.166E-03 0.336948 0.947E-03 0.012579 0.305E-04 18404.3932 + 163 -154.238346 0.166E-03 0.337064 0.948E-03 0.012582 0.305E-04 18480.0775 + 164 -154.238349 0.165E-03 0.337072 0.942E-03 0.012583 0.303E-04 18492.0894 + 165 -154.238348 0.164E-03 0.337074 0.936E-03 0.012582 0.301E-04 18562.9815 + 167 -154.238336 0.162E-03 0.337006 0.930E-03 0.012580 0.298E-04 18587.3788 + 168 -154.238359 0.163E-03 0.337151 0.936E-03 0.012584 0.299E-04 18628.9805 + 169 -154.238379 0.163E-03 0.337252 0.936E-03 0.012588 0.299E-04 18694.9319 + 170 -154.238371 0.162E-03 0.337210 0.931E-03 0.012587 0.298E-04 18765.3936 + 171 -154.238362 0.162E-03 0.337143 0.928E-03 0.012585 0.297E-04 18830.1087 + 172 -154.238363 0.160E-03 0.337126 0.918E-03 0.012586 0.293E-04 18904.5740 + 173 -154.238378 0.160E-03 0.337185 0.914E-03 0.012590 0.293E-04 18920.6915 + 174 -154.238358 0.160E-03 0.337072 0.916E-03 0.012586 0.294E-04 18965.2376 + 175 -154.238363 0.159E-03 0.337111 0.912E-03 0.012587 0.293E-04 19030.0045 + 176 -154.238358 0.158E-03 0.337093 0.906E-03 0.012586 0.291E-04 19064.3057 + 177 -154.238370 0.158E-03 0.337148 0.903E-03 0.012588 0.290E-04 19110.6644 + 178 -154.238366 0.157E-03 0.337118 0.898E-03 0.012588 0.289E-04 19117.6865 + 179 -154.238365 0.156E-03 0.337111 0.893E-03 0.012588 0.287E-04 19122.3706 + 180 -154.238356 0.156E-03 0.337041 0.891E-03 0.012586 0.286E-04 19141.1451 + 181 -154.238364 0.155E-03 0.337076 0.887E-03 0.012588 0.285E-04 19209.9216 + 182 -154.238362 0.153E-03 0.337074 0.876E-03 0.012588 0.282E-04 19277.9437 + 183 -154.238383 0.154E-03 0.337199 0.880E-03 0.012591 0.283E-04 19284.7916 + 184 -154.238403 0.154E-03 0.337314 0.883E-03 0.012595 0.283E-04 19309.7904 + 185 -154.238398 0.153E-03 0.337287 0.878E-03 0.012594 0.282E-04 19322.7419 + 186 -154.238390 0.153E-03 0.337254 0.874E-03 0.012592 0.281E-04 19369.8826 + 188 -154.238399 0.152E-03 0.337296 0.868E-03 0.012594 0.279E-04 19412.7806 + 189 -154.238377 0.153E-03 0.337155 0.875E-03 0.012590 0.280E-04 19442.9976 + 190 -154.238401 0.152E-03 0.337310 0.873E-03 0.012594 0.279E-04 19496.8830 + 191 -154.238401 0.152E-03 0.337334 0.869E-03 0.012594 0.278E-04 19542.3768 + 192 -154.238378 0.153E-03 0.337193 0.876E-03 0.012590 0.279E-04 19571.9825 + 193 -154.238371 0.152E-03 0.337136 0.873E-03 0.012589 0.278E-04 19610.9629 + 194 -154.238368 0.151E-03 0.337135 0.869E-03 0.012588 0.277E-04 19682.5305 + 195 -154.238367 0.150E-03 0.337134 0.864E-03 0.012588 0.275E-04 19703.0375 + 196 -154.238363 0.150E-03 0.337126 0.860E-03 0.012586 0.274E-04 19721.4696 + 197 -154.238370 0.149E-03 0.337175 0.857E-03 0.012587 0.273E-04 19761.1455 + 198 -154.238370 0.148E-03 0.337184 0.853E-03 0.012587 0.271E-04 19811.2873 + 200 -154.238357 0.147E-03 0.337108 0.844E-03 0.012585 0.268E-04 19816.0848 + 201 -154.238355 0.146E-03 0.337111 0.839E-03 0.012584 0.267E-04 19856.3597 + 202 -154.238351 0.145E-03 0.337088 0.836E-03 0.012584 0.266E-04 19861.6987 + 203 -154.238350 0.144E-03 0.337075 0.831E-03 0.012584 0.265E-04 19924.3075 + 204 -154.238377 0.146E-03 0.337224 0.841E-03 0.012589 0.268E-04 19928.5505 + 205 -154.238375 0.146E-03 0.337213 0.837E-03 0.012588 0.267E-04 19948.5757 + 206 -154.238373 0.145E-03 0.337201 0.833E-03 0.012588 0.265E-04 19956.7057 + 207 -154.238360 0.145E-03 0.337148 0.830E-03 0.012585 0.266E-04 20028.4875 + 208 -154.238368 0.144E-03 0.337200 0.828E-03 0.012586 0.265E-04 20040.2869 + 209 -154.238361 0.144E-03 0.337192 0.824E-03 0.012584 0.264E-04 20042.9204 + 210 -154.238367 0.143E-03 0.337218 0.821E-03 0.012585 0.263E-04 20065.7135 + 212 -154.238387 0.143E-03 0.337320 0.816E-03 0.012589 0.262E-04 20077.5003 + 213 -154.238383 0.142E-03 0.337286 0.813E-03 0.012589 0.261E-04 20107.2466 + 214 -154.238382 0.142E-03 0.337271 0.809E-03 0.012589 0.260E-04 20145.7779 + 215 -154.238373 0.141E-03 0.337229 0.807E-03 0.012587 0.260E-04 20195.6180 + 216 -154.238364 0.141E-03 0.337170 0.805E-03 0.012585 0.259E-04 20246.9511 + 217 -154.238353 0.141E-03 0.337104 0.804E-03 0.012584 0.258E-04 20272.5345 + 218 -154.238353 0.140E-03 0.337102 0.800E-03 0.012584 0.257E-04 20339.2435 + 219 -154.238354 0.139E-03 0.337120 0.797E-03 0.012584 0.256E-04 20342.6490 + 220 -154.238350 0.139E-03 0.337087 0.794E-03 0.012583 0.255E-04 20368.8919 + 221 -154.238348 0.138E-03 0.337077 0.790E-03 0.012583 0.254E-04 20425.0995 + 223 -154.238340 0.137E-03 0.337034 0.784E-03 0.012581 0.252E-04 20430.6245 + 224 -154.238343 0.134E-03 0.337021 0.766E-03 0.012583 0.247E-04 20492.2266 + 226 -154.238344 0.134E-03 0.337016 0.764E-03 0.012583 0.247E-04 20538.1766 + 227 -154.238331 0.134E-03 0.336929 0.766E-03 0.012581 0.247E-04 20589.1887 + 228 -154.238323 0.134E-03 0.336895 0.763E-03 0.012579 0.246E-04 20653.0247 + 229 -154.238325 0.133E-03 0.336898 0.760E-03 0.012580 0.245E-04 20704.6720 + 230 -154.238318 0.133E-03 0.336861 0.758E-03 0.012579 0.244E-04 20710.9526 + 231 -154.238319 0.132E-03 0.336865 0.754E-03 0.012579 0.243E-04 20759.0465 + 232 -154.238320 0.132E-03 0.336873 0.751E-03 0.012579 0.242E-04 20803.2206 + 233 -154.238316 0.131E-03 0.336849 0.748E-03 0.012578 0.241E-04 20807.1885 + 234 -154.238297 0.130E-03 0.336740 0.738E-03 0.012575 0.239E-04 20847.8665 + 235 -154.238280 0.130E-03 0.336648 0.740E-03 0.012572 0.240E-04 20871.1499 + 236 -154.238280 0.129E-03 0.336658 0.737E-03 0.012571 0.239E-04 20886.9686 + 237 -154.238270 0.129E-03 0.336601 0.736E-03 0.012570 0.239E-04 20897.6397 + 238 -154.238263 0.129E-03 0.336561 0.734E-03 0.012568 0.238E-04 20910.3385 + 239 -154.238284 0.130E-03 0.336670 0.739E-03 0.012572 0.241E-04 20917.4005 + 240 -154.238285 0.130E-03 0.336668 0.736E-03 0.012573 0.240E-04 20935.5034 + 241 -154.238276 0.129E-03 0.336629 0.734E-03 0.012571 0.240E-04 20961.7192 + 242 -154.238272 0.129E-03 0.336603 0.732E-03 0.012570 0.239E-04 20992.3054 + 244 -154.238269 0.128E-03 0.336598 0.727E-03 0.012569 0.238E-04 21052.5716 + 245 -154.238267 0.128E-03 0.336583 0.724E-03 0.012569 0.237E-04 21078.3947 + 247 -154.238265 0.127E-03 0.336570 0.721E-03 0.012569 0.237E-04 21101.8833 + 248 -154.238276 0.126E-03 0.336663 0.710E-03 0.012570 0.234E-04 21152.1125 + 249 -154.238266 0.126E-03 0.336606 0.710E-03 0.012568 0.234E-04 21157.7579 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.255039835774407E-002 -1.005716756200733E-005 + -1.005716756200733E-005 1.256792730246986E-002 + ------- + +.. >>>>> [ RES MEM : 8.530872 GB ] [ VIRT MEM : 14.363953 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66920.889899 s ] [ CPU TIME: 3615000.894372 s ] <<<<< .. + +* Number of generators 2226430 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.013730 1.000000 + +.. >>>>> [ RES MEM : 8.392506 GB ] [ VIRT MEM : 14.224289 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66921.033137 s ] [ CPU TIME: 3615004.941245 s ] <<<<< .. + +* Number of selectors 2226430 +* pt2_n_tasks_max 223 + Using 1/c_max^2 weight in selection + # Total weight 1.013730 1.000000 +* Correlation ratio 0.9015920833712053 + +Summary at N_det = 2330366 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.18039223 -154.17456458 +# Excit. (au) 0.00000000 0.00582765 +# Excit. (eV) 0.00000000 0.15857851 +# PT2 -0.06366988 0.00012730 -0.06370170 0.00012578 +# rPT2 -0.06288070 0.00012573 -0.06291103 0.00012422 +# +# E+PT2 -154.24406211 0.00012730 -154.23826627 0.00012578 +# E+rPT2 -154.24327293 0.00012573 -154.23747561 0.00012422 +# Excit. (au) 0.00000000 0.00018003 0.00579584 0.00017896 +# Excit. (eV) 0.00000000 0.00489900 0.15771277 0.00486974 +# ============ ============================= ============================= + + N_det = 2330366 + N_states = 2 + N_cfg = 102037 + + * State 1 + < S^2 > = 4.693441370500465E-011 + E = -154.180392228981 + Variance = 0.336966183647201 +/- 6.937326499609129E-004 + PT norm = 0.112028560455556 +/- 1.095885682762391E-004 + PT2 = -6.366987997523313E-002 +/- 1.273038474345231E-004 + rPT2 = -6.288070211467928E-002 +/- 1.257259368432399E-004 + E+PT2 = -154.244062108956 +/- 1.273038474345231E-004 + E+rPT2 = -154.243272931095 +/- 1.257259368432399E-004 + + * State 2 + < S^2 > = 1.99999996018292 + E = -154.174564578607 + Variance = 0.336605625054152 +/- 7.099219491873771E-004 + PT norm = 0.112106767424941 +/- 1.043941780374810E-004 + PT2 = -6.370169528710652E-002 +/- 1.257786833395035E-004 + rPT2 = -6.291103398545413E-002 +/- 1.242175264967991E-004 + E+PT2 = -154.238266273894 +/- 1.257786833395035E-004 + E+rPT2 = -154.237475612592 +/- 1.242175264967991E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.827650373873894E-003 0.158578505810349 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.795835062004026E-003 0.157712766739791 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.797318503102430E-003 0.157753133243914 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.870690600798 + Vee = 149.151944724490 + Vecp = 0.000000000000000E+000 + T = 154.088534040283 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.768671935704 + Vee = 149.104877602977 + Vecp = 0.000000000000000E+000 + T = 154.039410147076 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0712 -154.25391503 + -0.0807 -154.25211873 + -0.0934 -154.25293081 + -0.1183 -154.25111152 + -0.1601 -154.25044650 + -0.2173 -154.24989478 + -0.2829 -154.24975643 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0714 -154.24602130 0.00789373 0.21479955 + -0.0801 -154.24804952 0.00406921 0.11072884 + -0.0929 -154.24691891 0.00601190 0.16359226 + -0.1160 -154.24597175 0.00513977 0.13986041 + -0.1574 -154.24467146 0.00577505 0.15714711 + -0.2126 -154.24480775 0.00508704 0.13842539 + -0.2748 -154.24577662 0.00397981 0.10829620 + =========== =================== =================== =================== + +* Number of unique alpha determinants 436376 +* Number of unique beta determinants 436376 +* Saved determinants 5535430 + +.. >>>>> [ RES MEM : 11.081089 GB ] [ VIRT MEM : 16.809875 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71069.745761 s ] [ CPU TIME: 3620572.303692 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 16 +* Number of determinants 5535430 +* Number of threads for diagonalization 72 +* Memory(Gb) 32.30543643608689 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 0 -154.1755476256 0.004132 0.380E-02 -154.1698968511 1.999276 0.372E-02 + 1 -154.1890230444 0.000167 0.169E-03 -154.1832079164 2.000056 0.159E-03 + 2 -154.1894919076 0.000020 0.167E-04 -154.1836594127 2.000009 0.156E-04 + 3 -154.1895389412 0.000003 0.251E-05 -154.1837039252 2.000001 0.226E-05 + 4 -154.1895459321 0.000000 0.380E-06 -154.1837103289 2.000000 0.333E-06 + 5 -154.1895470267 0.000000 0.611E-07 -154.1837113193 2.000000 0.590E-07 + 6 -154.1895472048 0.000000 0.102E-07 -154.1837114953 2.000000 0.118E-07 + 7 -154.1895472343 0.000000 0.178E-08 -154.1837115293 2.000000 0.228E-08 + 8 -154.1895472395 0.000000 0.333E-09 -154.1837115357 2.000000 0.439E-09 + 9 -154.1895472405 0.000000 0.633E-10 -154.1837115369 2.000000 0.860E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 32.639626 GB ] [ VIRT MEM : 43.329449 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 112357.229567 s ] [ CPU TIME: 3672298.541038 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 10.533978 GB ] [ VIRT MEM : 16.273769 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 112359.305575 s ] [ CPU TIME: 3672300.583893 s ] <<<<< .. + +* Energy of state 1 -154.1895472404640 +* S^2 of state 1 0.1052201351053543E-09 +* Energy of state 2 -154.1837115368739 +* S^2 of state 2 1.999999936163692 +* Saved determinants 5535430 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 10.537891 GB ] [ VIRT MEM : 16.273769 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 112442.939082 s ] [ CPU TIME: 3673235.352346 s ] <<<<< .. + +* Number of generators 5101338 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.014026 1.000000 + +.. >>>>> [ RES MEM : 8.709576 GB ] [ VIRT MEM : 14.435474 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 112445.784545 s ] [ CPU TIME: 3673348.423320 s ] <<<<< .. + +* Number of selectors 5101338 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1895472404640 +* PT2 Energy denominator -154.1837115368739 + +.. >>>>> [ RES MEM : 10.424629 GB ] [ VIRT MEM : 16.175247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 112449.924658 s ] [ CPU TIME: 3673531.212425 s ] <<<<< .. + +* Number of generators 4845251 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 10.452435 GB ] [ VIRT MEM : 16.203079 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 112450.083959 s ] [ CPU TIME: 3673531.371218 s ] <<<<< .. + +* Number of selectors 4845251 +* pt2_n_tasks_max 384 +* Number of tasks 5168191 +* Number of fragmented tasks 9100 +* Number of threads for PT2 72 +* Memory (Gb) 28.91431534577161 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -154.245334 0.158E-02 0.303033 0.777E-02 0.010684 0.325E-03 5603.5760 + 4 -154.244622 0.134E-02 0.299464 0.662E-02 0.010534 0.279E-03 6966.3956 + 5 -154.245230 0.121E-02 0.303386 0.654E-02 0.010634 0.239E-03 8192.0479 + 6 -154.245151 0.982E-03 0.303487 0.528E-02 0.010601 0.196E-03 9479.7659 + 7 -154.244614 0.985E-03 0.300448 0.538E-02 0.010504 0.191E-03 10437.2599 + 8 -154.244795 0.869E-03 0.301465 0.475E-02 0.010542 0.169E-03 11620.3061 + 9 -154.245097 0.807E-03 0.303982 0.479E-02 0.010570 0.150E-03 12757.6668 + 10 -154.245336 0.756E-03 0.305730 0.462E-02 0.010599 0.136E-03 12960.3599 + 11 -154.245446 0.679E-03 0.306366 0.418E-02 0.010617 0.120E-03 13263.0789 + 12 -154.245597 0.645E-03 0.306960 0.389E-02 0.010651 0.116E-03 14090.1739 + 13 -154.245691 0.600E-03 0.307258 0.365E-02 0.010676 0.107E-03 14383.1122 + 14 -154.245469 0.600E-03 0.305833 0.369E-02 0.010641 0.105E-03 15216.0349 + 15 -154.245487 0.558E-03 0.305691 0.344E-02 0.010652 0.984E-04 15726.2034 + 16 -154.245414 0.528E-03 0.305740 0.320E-02 0.010625 0.977E-04 15789.1008 + 17 -154.245409 0.495E-03 0.305445 0.302E-02 0.010633 0.920E-04 16008.3569 + 18 -154.245299 0.477E-03 0.304568 0.298E-02 0.010621 0.862E-04 16541.0597 + 19 -154.245304 0.450E-03 0.304707 0.282E-02 0.010619 0.815E-04 17372.6802 + 20 -154.245218 0.436E-03 0.304207 0.272E-02 0.010603 0.790E-04 18206.5039 + 21 -154.245274 0.420E-03 0.304558 0.261E-02 0.010612 0.762E-04 18346.1246 + 22 -154.245251 0.401E-03 0.304423 0.249E-02 0.010608 0.727E-04 18697.9032 + 23 -154.245211 0.385E-03 0.304164 0.240E-02 0.010602 0.697E-04 18960.7232 + 24 -154.245297 0.374E-03 0.304798 0.235E-02 0.010613 0.676E-04 19352.2245 + 25 -154.245306 0.359E-03 0.304773 0.225E-02 0.010617 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-154.239303 0.118E-03 0.302915 0.681E-03 0.010612 0.215E-04 51125.7630 + 323 -154.239321 0.119E-03 0.303014 0.686E-03 0.010616 0.217E-04 51139.0632 + 324 -154.239317 0.119E-03 0.303017 0.681E-03 0.010614 0.217E-04 51166.1197 + 325 -154.239311 0.119E-03 0.302983 0.680E-03 0.010613 0.217E-04 51208.2912 + 326 -154.239310 0.118E-03 0.302973 0.678E-03 0.010613 0.216E-04 51217.3187 + 327 -154.239307 0.118E-03 0.302959 0.676E-03 0.010612 0.215E-04 51239.9671 + 328 -154.239308 0.118E-03 0.302961 0.674E-03 0.010612 0.215E-04 51351.3631 + 329 -154.239306 0.117E-03 0.302958 0.672E-03 0.010612 0.214E-04 51429.7291 + 330 -154.239299 0.117E-03 0.302922 0.670E-03 0.010610 0.214E-04 51463.1256 + 331 -154.239297 0.117E-03 0.302909 0.669E-03 0.010610 0.213E-04 51556.9077 + 332 -154.239296 0.117E-03 0.302905 0.667E-03 0.010610 0.213E-04 51587.8158 + 333 -154.239297 0.116E-03 0.302915 0.665E-03 0.010610 0.212E-04 51620.9842 + 335 -154.239305 0.117E-03 0.302962 0.668E-03 0.010612 0.213E-04 51662.4131 + 336 -154.239309 0.116E-03 0.302971 0.666E-03 0.010613 0.212E-04 51676.0260 + 337 -154.239300 0.116E-03 0.302922 0.666E-03 0.010611 0.212E-04 51697.3940 + 339 -154.239303 0.116E-03 0.302939 0.667E-03 0.010611 0.212E-04 51712.2439 + 340 -154.239303 0.116E-03 0.302937 0.663E-03 0.010611 0.211E-04 51734.6693 + 341 -154.239297 0.116E-03 0.302902 0.662E-03 0.010610 0.211E-04 51737.3202 + 342 -154.239287 0.116E-03 0.302837 0.663E-03 0.010609 0.211E-04 51853.1990 + 343 -154.239284 0.115E-03 0.302817 0.662E-03 0.010608 0.210E-04 51893.1234 + 345 -154.239275 0.115E-03 0.302767 0.659E-03 0.010607 0.209E-04 51933.2446 + 346 -154.239272 0.115E-03 0.302753 0.657E-03 0.010606 0.209E-04 52019.8262 + 347 -154.239268 0.114E-03 0.302728 0.656E-03 0.010605 0.208E-04 52054.3151 + 348 -154.239274 0.114E-03 0.302763 0.655E-03 0.010606 0.208E-04 52088.0223 + 349 -154.239269 0.114E-03 0.302731 0.653E-03 0.010606 0.207E-04 52101.9259 + 350 -154.239273 0.114E-03 0.302754 0.652E-03 0.010606 0.207E-04 52202.1421 + 351 -154.239277 0.113E-03 0.302779 0.651E-03 0.010607 0.206E-04 52236.9231 + 352 -154.239279 0.113E-03 0.302791 0.649E-03 0.010608 0.206E-04 52272.5621 + 353 -154.239282 0.113E-03 0.302813 0.647E-03 0.010608 0.205E-04 52278.7163 + 354 -154.239279 0.113E-03 0.302797 0.646E-03 0.010607 0.205E-04 52287.9974 + 355 -154.239272 0.112E-03 0.302765 0.645E-03 0.010606 0.204E-04 52313.0847 + 356 -154.239265 0.112E-03 0.302726 0.644E-03 0.010605 0.204E-04 52320.7751 + 357 -154.239268 0.112E-03 0.302741 0.642E-03 0.010605 0.204E-04 52410.4391 + 358 -154.239266 0.112E-03 0.302736 0.644E-03 0.010605 0.204E-04 52440.9100 + 359 -154.239259 0.112E-03 0.302694 0.644E-03 0.010604 0.203E-04 52511.7742 + 360 -154.239260 0.112E-03 0.302696 0.642E-03 0.010604 0.203E-04 52564.0830 + 361 -154.239270 0.112E-03 0.302752 0.643E-03 0.010606 0.203E-04 52672.5820 + 363 -154.239270 0.112E-03 0.302745 0.640E-03 0.010606 0.203E-04 52718.2604 + 364 -154.239268 0.111E-03 0.302737 0.638E-03 0.010606 0.202E-04 52783.1298 + 365 -154.239263 0.111E-03 0.302707 0.637E-03 0.010604 0.202E-04 52794.0517 + 366 -154.239261 0.111E-03 0.302693 0.636E-03 0.010604 0.201E-04 52806.0514 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.061996347467507E-002 2.372240825808362E-005 + 2.372240825808362E-005 1.060408269514060E-002 + ------- + +.. >>>>> [ RES MEM : 11.146893 GB ] [ VIRT MEM : 17.312668 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 220608.088102 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 5101338 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.014026 1.000000 + +.. >>>>> [ RES MEM : 10.988503 GB ] [ VIRT MEM : 17.153481 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 220608.346489 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 5101338 +* pt2_n_tasks_max 384 + Using 1/c_max^2 weight in selection + # Total weight 1.014026 1.000000 +* Correlation ratio 0.9140369242397646 + +Summary at N_det = 5535430 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.18954724 -154.18371154 +# Excit. (au) 0.00000000 0.00583570 +# Excit. (eV) 0.00000000 0.15879765 +# PT2 -0.05562638 0.00011093 -0.05554905 0.00011080 +# rPT2 -0.05504184 0.00010976 -0.05496618 0.00010964 +# +# E+PT2 -154.24517362 0.00011093 -154.23926058 0.00011080 +# E+rPT2 -154.24458908 0.00010976 -154.23867772 0.00010964 +# Excit. (au) 0.00000000 0.00015687 0.00591304 0.00015679 +# Excit. (eV) 0.00000000 0.00426871 0.16090199 0.00426636 +# ============ ============================= ============================= + + N_det = 5535430 + N_states = 2 + N_cfg = 209363 + + * State 1 + < S^2 > = 1.052201351053543E-010 + E = -154.189547240464 + Variance = 0.303184444329498 +/- 6.250572860742057E-004 + PT norm = 0.103053207008201 +/- 1.000076034051908E-004 + PT2 = -5.562637844296016E-002 +/- 1.109253682623562E-004 + rPT2 = -5.504183615343167E-002 +/- 1.097597240024596E-004 + E+PT2 = -154.245173618907 +/- 1.109253682623562E-004 + E+rPT2 = -154.244589076617 +/- 1.097597240024596E-004 + + * State 2 + < S^2 > = 1.99999993616369 + E = -154.183711536874 + Variance = 0.302692958079995 +/- 6.357521254196153E-004 + PT norm = 0.102976126821417 +/- 9.778193845863726E-005 + PT2 = -5.554904518101029E-002 +/- 1.108031009726754E-004 + rPT2 = -5.496617927058904E-002 +/- 1.096404644212191E-004 + E+PT2 = -154.239260582055 +/- 1.108031009726754E-004 + E+rPT2 = -154.238677716144 +/- 1.096404644212191E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.835703590065577E-003 0.158797645070379 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.913036852007107E-003 0.160901991134637 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.911360472912033E-003 0.160856374518159 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.895822691270 + Vee = 149.144557045271 + Vecp = 0.000000000000000E+000 + T = 154.111898798490 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.787459681746 + Vee = 149.093765187215 + Vecp = 0.000000000000000E+000 + T = 154.060163350612 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0629 -154.25383060 + -0.0712 -154.25387085 + -0.0807 -154.25283806 + -0.0934 -154.25311964 + -0.1183 -154.25165410 + -0.1601 -154.25088663 + -0.2173 -154.25027586 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0629 -154.24699442 0.00683618 0.18602189 + -0.0714 -154.24653002 0.00734083 0.19975423 + -0.0801 -154.24749977 0.00533829 0.14526241 + -0.0929 -154.24695520 0.00616443 0.16774278 + -0.1160 -154.24622628 0.00542782 0.14769856 + -0.1574 -154.24505197 0.00583467 0.15876939 + -0.2126 -154.24504709 0.00522877 0.14228208 + =========== =================== =================== =================== + +* Number of unique alpha determinants 843658 +* Number of unique beta determinants 843658 +* Saved determinants 13155666 + +.. >>>>> [ RES MEM : 17.173061 GB ] [ VIRT MEM : 22.948444 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 239041.107936 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 16 +* Number of determinants 13155666 +* Number of threads for diagonalization 72 +* Memory(Gb) 76.20354790613055 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 0 -154.1771503358 0.007094 0.655E-02 -154.1710254868 2.001835 0.674E-02 + 1 -154.1972244660 0.000590 0.446E-03 -154.1913379931 2.000152 0.465E-03 + 2 -154.1984220511 0.000092 0.477E-04 -154.1925896185 2.000036 0.515E-04 + 3 -154.1985593458 0.000017 0.857E-05 -154.1927370647 2.000011 0.894E-05 + 4 -154.1985822537 0.000003 0.134E-05 -154.1927617070 2.000003 0.145E-05 + 5 -154.1985859513 0.000001 0.242E-06 -154.1927659389 2.000001 0.307E-06 + 6 -154.1985866470 0.000000 0.446E-07 -154.1927668422 2.000000 0.652E-07 + 7 -154.1985867784 0.000000 0.821E-08 -154.1927670322 2.000000 0.136E-07 + 8 -154.1985868032 0.000000 0.162E-08 -154.1927670714 2.000000 0.268E-08 + 9 -154.1985868082 0.000000 0.324E-09 -154.1927670790 2.000000 0.519E-09 + 10 -154.1985868092 0.000000 0.653E-10 -154.1927670805 2.000000 0.102E-09 + 11 -154.1985868094 -0.000000 0.129E-10 -154.1927670808 2.000000 0.207E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 73.779999 GB ] [ VIRT MEM : 86.588089 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 351339.682317 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 16.538029 GB ] [ VIRT MEM : 22.287781 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 351344.954525 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -154.1985868094291 +* S^2 of state 1 -0.2140497640747028E-10 +* Energy of state 2 -154.1927670808484 +* S^2 of state 2 2.000000030409935 +* Saved determinants 13155666 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 12.227276 GB ] [ VIRT MEM : 17.956554 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 351545.169764 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 11526005 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.014306 1.000000 + +.. >>>>> [ RES MEM : 12.536579 GB ] [ VIRT MEM : 18.317585 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 351551.894719 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 11526005 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1985868094291 +* PT2 Energy denominator -154.1927670808484 + +.. >>>>> [ RES MEM : 16.386879 GB ] [ VIRT MEM : 22.245327 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 351561.947833 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 10870882 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 16.467960 GB ] [ VIRT MEM : 22.326385 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 351562.318192 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 10870882 +* pt2_n_tasks_max 384 +* Number of tasks 11202682 +* Number of fragmented tasks 9430 +* Number of threads for PT2 72 +* Memory (Gb) 30.99761246196926 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -154.245689 0.757E-03 0.263410 0.453E-02 0.008759 0.115E-03 2758.9916 + 4 -154.245827 0.580E-03 0.264591 0.354E-02 0.008769 0.882E-04 3412.4339 + 5 -154.245652 0.501E-03 0.263639 0.295E-02 0.008740 0.798E-04 3980.3267 + 6 -154.246285 0.782E-03 0.267426 0.466E-02 0.008843 0.127E-03 4619.5681 + 7 -154.246520 0.702E-03 0.269382 0.442E-02 0.008872 0.111E-03 5074.4457 + 8 -154.246661 0.622E-03 0.270297 0.392E-02 0.008895 0.984E-04 5657.9078 + 9 -154.246316 0.646E-03 0.268606 0.385E-02 0.008826 0.111E-03 6251.4496 + 10 -154.246144 0.602E-03 0.267363 0.365E-02 0.008802 0.102E-03 6314.4670 + 11 -154.245712 0.681E-03 0.264821 0.410E-02 0.008727 0.116E-03 6425.7443 + 12 -154.245726 0.617E-03 0.264652 0.373E-02 0.008735 0.105E-03 6842.0743 + 13 -154.245824 0.580E-03 0.265194 0.348E-02 0.008753 0.997E-04 6972.5145 + 14 -154.246036 0.577E-03 0.266273 0.338E-02 0.008793 0.101E-03 7314.1728 + 15 -154.246051 0.536E-03 0.266557 0.316E-02 0.008789 0.938E-04 7585.4875 + 16 -154.245896 0.525E-03 0.265849 0.305E-02 0.008755 0.933E-04 7646.2706 + 17 -154.245888 0.493E-03 0.265840 0.286E-02 0.008751 0.876E-04 7753.0067 + 18 -154.246121 0.521E-03 0.267169 0.302E-02 0.008793 0.929E-04 8050.0071 + 19 -154.246008 0.508E-03 0.266390 0.297E-02 0.008776 0.899E-04 8469.2545 + 20 -154.246048 0.483E-03 0.266639 0.283E-02 0.008783 0.855E-04 8876.8609 + 21 -154.246143 0.469E-03 0.267286 0.277E-02 0.008797 0.825E-04 8921.5501 + 22 -154.246353 0.497E-03 0.268429 0.289E-02 0.008836 0.883E-04 9090.4370 + 23 -154.246174 0.507E-03 0.267403 0.295E-02 0.008804 0.905E-04 9237.7099 + 24 -154.246171 0.486E-03 0.267377 0.282E-02 0.008803 0.866E-04 9432.3494 + 25 -154.246102 0.469E-03 0.267035 0.272E-02 0.008789 0.840E-04 9539.4062 + 26 -154.245976 0.468E-03 0.266411 0.269E-02 0.008764 0.843E-04 9607.1979 + 27 -154.245912 0.454E-03 0.265929 0.263E-02 0.008756 0.815E-04 9978.6794 + 28 -154.245990 0.445E-03 0.266276 0.256E-02 0.008772 0.803E-04 10324.9312 + 29 -154.245961 0.430E-03 0.266164 0.247E-02 0.008766 0.777E-04 10667.2054 + 30 -154.245976 0.415E-03 0.266210 0.238E-02 0.008768 0.751E-04 10982.6762 + 31 -154.246028 0.404E-03 0.266613 0.234E-02 0.008775 0.727E-04 11080.0298 + 32 -154.246086 0.396E-03 0.266855 0.228E-02 0.008788 0.715E-04 11391.5653 + 33 -154.246063 0.384E-03 0.266701 0.221E-02 0.008784 0.694E-04 11527.6513 + 34 -154.246045 0.371E-03 0.266634 0.214E-02 0.008780 0.670E-04 11862.7553 + 35 -154.246153 0.376E-03 0.267143 0.214E-02 0.008802 0.687E-04 11990.6451 + 36 -154.246203 0.369E-03 0.267424 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0.180E-04 28182.2334 + 534 -154.240382 0.101E-03 0.267483 0.589E-03 0.008807 0.179E-04 28233.8837 + 535 -154.240384 0.101E-03 0.267502 0.588E-03 0.008807 0.179E-04 28253.1915 + 539 -154.240388 0.100E-03 0.267522 0.584E-03 0.008808 0.178E-04 28270.5150 + 540 -154.240386 0.999E-04 0.267506 0.583E-03 0.008807 0.178E-04 28274.8486 + 541 -154.240385 0.997E-04 0.267497 0.582E-03 0.008807 0.177E-04 28281.8027 + 542 -154.240388 0.996E-04 0.267516 0.581E-03 0.008808 0.177E-04 28292.2667 + 543 -154.240390 0.994E-04 0.267530 0.580E-03 0.008808 0.177E-04 28329.6758 + 544 -154.240390 0.993E-04 0.267532 0.579E-03 0.008808 0.176E-04 28345.0918 + 545 -154.240385 0.992E-04 0.267505 0.579E-03 0.008807 0.176E-04 28359.9712 + 546 -154.240387 0.990E-04 0.267509 0.578E-03 0.008808 0.176E-04 28362.5956 + 547 -154.240391 0.989E-04 0.267540 0.578E-03 0.008808 0.176E-04 28418.9856 + 548 -154.240387 0.988E-04 0.267516 0.577E-03 0.008807 0.176E-04 28438.5410 + 549 -154.240386 0.986E-04 0.267502 0.576E-03 0.008807 0.175E-04 28444.2451 + 552 -154.240400 0.985E-04 0.267573 0.575E-03 0.008810 0.175E-04 28452.9288 + 553 -154.240399 0.984E-04 0.267570 0.574E-03 0.008810 0.175E-04 28463.8457 + 554 -154.240398 0.982E-04 0.267574 0.573E-03 0.008810 0.175E-04 28476.2775 + 555 -154.240395 0.981E-04 0.267556 0.572E-03 0.008809 0.175E-04 28519.2887 + 556 -154.240395 0.979E-04 0.267556 0.571E-03 0.008809 0.174E-04 28531.0217 + 558 -154.240390 0.976E-04 0.267532 0.570E-03 0.008808 0.174E-04 28543.6680 + 559 -154.240387 0.972E-04 0.267507 0.567E-03 0.008808 0.173E-04 28566.9927 + 560 -154.240386 0.971E-04 0.267507 0.566E-03 0.008807 0.173E-04 28603.5967 + 561 -154.240385 0.969E-04 0.267510 0.565E-03 0.008807 0.172E-04 28615.9841 + 563 -154.240385 0.965E-04 0.267514 0.563E-03 0.008807 0.172E-04 28623.0288 + 564 -154.240381 0.965E-04 0.267490 0.563E-03 0.008806 0.172E-04 28639.1788 + 565 -154.240382 0.963E-04 0.267496 0.562E-03 0.008806 0.171E-04 28660.6856 + 566 -154.240385 0.961E-04 0.267507 0.561E-03 0.008807 0.171E-04 28698.3199 + 567 -154.240384 0.960E-04 0.267503 0.560E-03 0.008807 0.171E-04 28721.1717 + 569 -154.240380 0.957E-04 0.267489 0.558E-03 0.008806 0.170E-04 28722.5107 + 570 -154.240378 0.955E-04 0.267474 0.557E-03 0.008805 0.170E-04 28739.7262 + 571 -154.240372 0.956E-04 0.267442 0.557E-03 0.008804 0.170E-04 28754.1806 + 572 -154.240374 0.954E-04 0.267454 0.556E-03 0.008805 0.170E-04 28792.4777 + 573 -154.240374 0.952E-04 0.267455 0.555E-03 0.008805 0.170E-04 28815.1201 + 576 -154.240369 0.950E-04 0.267414 0.554E-03 0.008804 0.169E-04 28835.0993 + 577 -154.240366 0.948E-04 0.267399 0.553E-03 0.008803 0.169E-04 28870.2655 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 8.823132443133205E-003 -1.061683071756733E-005 + -1.061683071756733E-005 8.803559084033286E-003 + ------- + +.. >>>>> [ RES MEM : 16.153263 GB ] [ VIRT MEM : 22.376961 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 410981.594642 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 11526005 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.014306 1.000000 + +.. >>>>> [ RES MEM : 15.936726 GB ] [ VIRT MEM : 22.160156 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 410982.093089 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 11526005 +* pt2_n_tasks_max 384 + Using 1/c_max^2 weight in selection + # Total weight 1.014306 1.000000 +* Correlation ratio 0.9262774641907945 + +Summary at N_det = 13155666 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.19858681 -154.19276708 +# Excit. (au) 0.00000000 0.00581973 +# Excit. (eV) 0.00000000 0.15836294 +# PT2 -0.04771726 0.00009469 -0.04759937 0.00009427 +# rPT2 -0.04729993 0.00009386 -0.04718398 0.00009345 +# +# E+PT2 -154.24630407 0.00009469 -154.24036645 0.00009427 +# E+rPT2 -154.24588674 0.00009386 -154.23995106 0.00009345 +# Excit. (au) 0.00000000 0.00013391 0.00593762 0.00013362 +# Excit. (eV) 0.00000000 0.00364385 0.16157107 0.00363590 +# ============ ============================= ============================= + + N_det = 13155666 + N_states = 2 + N_cfg = 438417 + + * State 1 + < S^2 > = -2.140497640747028E-011 + E = -154.198586809429 + Variance = 0.268153951576881 +/- 5.489152051605558E-004 + PT norm = 9.393153061210706E-002 +/- 9.040138439573756E-005 + PT2 = -4.771726481084314E-002 +/- 9.468794742568234E-005 + rPT2 = -4.729993125284816E-002 +/- 9.385980989191864E-005 + E+PT2 = -154.246304074240 +/- 9.468794742568234E-005 + E+rPT2 = -154.245886740682 +/- 9.385980989191864E-005 + + * State 2 + < S^2 > = 2.00000003040993 + E = -154.192767080848 + Variance = 0.267400997652210 +/- 5.498875070678706E-004 + PT norm = 9.382728326043170E-002 +/- 8.942014918243695E-005 + PT2 = -4.759936852136358E-002 +/- 9.427430487017807E-005 + rPT2 = -4.718398155195105E-002 +/- 9.345159820389276E-005 + E+PT2 = -154.240366449370 +/- 9.427430487017807E-005 + E+rPT2 = -154.239951062400 +/- 9.345159820389276E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.819728580632955E-003 0.158362942752360 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.937624870111527E-003 0.161571065447900 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.935678281519176E-003 0.161518096053616 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.915496328778 + Vee = 149.133729943718 + Vecp = 0.000000000000000E+000 + T = 154.133359968586 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.802906001308 + Vee = 149.080381452914 + Vecp = 0.000000000000000E+000 + T = 154.079937860501 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0550 -154.25381495 + -0.0629 -154.25382210 + -0.0712 -154.25384761 + -0.0807 -154.25320306 + -0.0934 -154.25328794 + -0.1183 -154.25209841 + -0.1601 -154.25129668 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0550 -154.24767145 0.00614350 0.16717327 + -0.0629 -154.24736055 0.00646155 0.17582788 + -0.0714 -154.24696721 0.00688040 0.18722540 + -0.0801 -154.24744427 0.00575878 0.15670458 + -0.0929 -154.24708589 0.00620205 0.16876637 + -0.1160 -154.24648355 0.00561487 0.15278835 + -0.1574 -154.24541617 0.00588051 0.16001676 + =========== =================== =================== =================== + +* Number of unique alpha determinants 1648165 +* Number of unique beta determinants 1648165 +* Saved determinants 31203716 + +.. >>>>> [ RES MEM : 24.078823 GB ] [ VIRT MEM : 30.195824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 412460.162430 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 16 +* Number of determinants 31203716 +* Number of threads for diagonalization 72 +* Memory(Gb) 142.5017712935805 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 0 -154.1852641179 0.059654 0.626E-02 -154.1776596467 1.951139 0.703E-02 + 1 -154.2059535003 0.001150 0.415E-03 -154.1999784717 1.999710 0.458E-03 + 2 -154.2071324345 0.000106 0.482E-04 -154.2012872551 2.000047 0.562E-04 + 3 -154.2072709756 0.000018 0.804E-05 -154.2014451812 2.000012 0.975E-05 + 4 -154.2072940117 0.000003 0.123E-05 -154.2014725189 2.000002 0.155E-05 + 5 -154.2072977345 0.000001 0.219E-06 -154.2014769532 2.000000 0.287E-06 + 6 -154.2072984214 0.000000 0.429E-07 -154.2014778083 2.000000 0.606E-07 + 7 -154.2072985554 0.000000 0.908E-08 -154.2014779890 2.000000 0.131E-07 + 8 -154.2072985839 0.000000 0.204E-08 -154.2014780291 2.000000 0.275E-08 + 9 -154.2072985902 0.000000 0.454E-09 -154.2014780377 2.000000 0.570E-09 + 10 -154.2072985916 0.000000 0.107E-09 -154.2014780395 2.000000 0.123E-09 + 1 -154.2072985918 0.000000 0.369E-10 -154.2014780398 2.000000 0.416E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 139.401062 GB ] [ VIRT MEM : 145.531349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 427174.587415 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 23.855892 GB ] [ VIRT MEM : 29.983967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 427190.858172 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -154.2072985918433 +* S^2 of state 1 0.1943537595199100E-09 +* Energy of state 2 -154.2014780398197 +* S^2 of state 2 2.000000416910211 +* Saved determinants 31203716 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 23.849239 GB ] [ VIRT MEM : 29.983967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 427659.261814 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 25398988 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.014555 1.000000 + +.. >>>>> [ RES MEM : 24.841839 GB ] [ VIRT MEM : 31.100208 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 427673.643266 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 25398988 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.2072985918433 +* PT2 Energy denominator -154.2014780398197 + +.. >>>>> [ RES MEM : 33.546688 GB ] [ VIRT MEM : 39.890224 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 427697.545224 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 23826666 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 33.546692 GB ] [ VIRT MEM : 39.890224 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 427698.390217 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 23826666 +* pt2_n_tasks_max 384 +* Number of tasks 24165992 +* Number of fragmented tasks 9767 +* Number of threads for PT2 72 +* Memory (Gb) 35.82753107629716 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -154.246572 0.217E-02 0.225584 0.150E-01 0.007107 0.300E-03 5920.2406 + 4 -154.246375 0.149E-02 0.224287 0.102E-01 0.007075 0.207E-03 7333.3561 + 5 -154.247459 0.157E-02 0.231069 0.104E-01 0.007252 0.235E-03 8567.6945 + 6 -154.247394 0.127E-02 0.230750 0.838E-02 0.007239 0.192E-03 9958.8006 + 7 -154.247097 0.111E-02 0.229649 0.712E-02 0.007170 0.177E-03 10967.1154 + 8 -154.246621 0.108E-02 0.226800 0.680E-02 0.007089 0.174E-03 12245.7089 + 9 -154.246600 0.972E-03 0.226510 0.610E-02 0.007089 0.158E-03 13385.0394 + 10 -154.247130 0.102E-02 0.229720 0.637E-02 0.007178 0.168E-03 13592.6971 + 11 -154.246863 0.953E-03 0.228266 0.589E-02 0.007128 0.158E-03 13863.7167 + 12 -154.246842 0.863E-03 0.228214 0.534E-02 0.007122 0.143E-03 14692.3689 + 13 -154.246721 0.800E-03 0.227640 0.492E-02 0.007097 0.133E-03 14986.8691 + 14 -154.246977 0.784E-03 0.229557 0.495E-02 0.007130 0.128E-03 15659.1259 + 15 -154.247219 0.769E-03 0.230847 0.479E-02 0.007177 0.128E-03 16326.5372 + 16 -154.247099 0.716E-03 0.230046 0.448E-02 0.007158 0.119E-03 16357.2111 + 17 -154.247300 0.702E-03 0.231256 0.438E-02 0.007192 0.117E-03 16589.0146 + 18 -154.247344 0.651E-03 0.231720 0.410E-02 0.007194 0.107E-03 17077.5629 + 19 -154.247558 0.652E-03 0.233005 0.409E-02 0.007231 0.108E-03 17946.0271 + 20 -154.247422 0.633E-03 0.232206 0.396E-02 0.007207 0.105E-03 18826.7845 + 21 -154.247432 0.605E-03 0.232401 0.378E-02 0.007206 0.100E-03 18937.0325 + 22 -154.247221 0.614E-03 0.231093 0.383E-02 0.007170 0.102E-03 19388.1215 + 23 -154.247440 0.627E-03 0.232240 0.384E-02 0.007212 0.106E-03 19614.1300 + 24 -154.247439 0.597E-03 0.232285 0.366E-02 0.007209 0.101E-03 20162.0026 + 25 -154.247513 0.577E-03 0.232781 0.354E-02 0.007220 0.976E-04 20429.2546 + 26 -154.247392 0.567E-03 0.232030 0.348E-02 0.007202 0.956E-04 20620.4112 + 27 -154.247433 0.549E-03 0.232109 0.335E-02 0.007213 0.936E-04 21444.7215 + 28 -154.247447 0.529E-03 0.232043 0.323E-02 0.007220 0.904E-04 22226.9470 + 29 -154.247450 0.510E-03 0.232008 0.311E-02 0.007221 0.872E-04 22843.6114 + 30 -154.247483 0.494E-03 0.232230 0.301E-02 0.007226 0.843E-04 23540.4989 + 31 -154.247492 0.478E-03 0.232243 0.291E-02 0.007229 0.816E-04 23753.8773 + 32 -154.247620 0.477E-03 0.233094 0.294E-02 0.007248 0.807E-04 24360.7305 + 33 -154.247700 0.469E-03 0.233413 0.286E-02 0.007266 0.803E-04 24554.1011 + 34 -154.247683 0.462E-03 0.233435 0.281E-02 0.007260 0.791E-04 25306.2386 + 35 -154.247904 0.500E-03 0.234738 0.303E-02 0.007297 0.856E-04 25615.5177 + 36 -154.247810 0.495E-03 0.234246 0.299E-02 0.007279 0.851E-04 25915.4194 + 37 -154.247936 0.495E-03 0.235013 0.300E-02 0.007300 0.847E-04 26029.0037 + 38 -154.247966 0.483E-03 0.235258 0.293E-02 0.007303 0.825E-04 26204.2811 + 39 -154.247939 0.471E-03 0.235114 0.285E-02 0.007297 0.805E-04 26399.1323 + 40 -154.247987 0.456E-03 0.235371 0.277E-02 0.007306 0.779E-04 26777.8236 + 41 -154.247979 0.445E-03 0.235281 0.270E-02 0.007306 0.760E-04 27166.3268 + 42 -154.247918 0.439E-03 0.234876 0.266E-02 0.007297 0.747E-04 27669.7463 + 43 -154.247901 0.429E-03 0.234744 0.260E-02 0.007295 0.730E-04 28261.2809 + 44 -154.247933 0.427E-03 0.234951 0.259E-02 0.007300 0.728E-04 28386.3152 + 45 -154.248013 0.425E-03 0.235511 0.259E-02 0.007312 0.721E-04 28654.1469 + 46 -154.247914 0.427E-03 0.234882 0.261E-02 0.007296 0.722E-04 28752.0526 + 47 -154.247886 0.425E-03 0.234746 0.260E-02 0.007291 0.720E-04 29318.3699 + 48 -154.247871 0.417E-03 0.234609 0.255E-02 0.007289 0.704E-04 29564.3521 + 49 -154.247968 0.420E-03 0.235243 0.257E-02 0.007304 0.706E-04 29757.4633 + 50 -154.247991 0.410E-03 0.235456 0.252E-02 0.007306 0.692E-04 30096.7754 + 51 -154.248041 0.405E-03 0.235759 0.249E-02 0.007315 0.683E-04 30309.5417 + 52 -154.248034 0.398E-03 0.235737 0.244E-02 0.007313 0.670E-04 30538.4082 + 53 -154.247994 0.392E-03 0.235528 0.240E-02 0.007305 0.661E-04 30676.8297 + 54 -154.247979 0.385E-03 0.235398 0.236E-02 0.007304 0.649E-04 30917.3283 + 55 -154.247870 0.388E-03 0.234730 0.238E-02 0.007285 0.654E-04 31138.8829 + 56 -154.247889 0.381E-03 0.234872 0.234E-02 0.007288 0.642E-04 31273.1250 + 57 -154.247819 0.381E-03 0.234445 0.234E-02 0.007276 0.643E-04 31290.6211 + 58 -154.247751 0.381E-03 0.234039 0.233E-02 0.007264 0.642E-04 31587.4669 + 59 -154.247746 0.374E-03 0.234006 0.229E-02 0.007263 0.631E-04 31616.4003 + 60 -154.247803 0.368E-03 0.234343 0.226E-02 0.007273 0.618E-04 31820.7416 + 61 -154.247741 0.367E-03 0.233991 0.225E-02 0.007262 0.618E-04 31977.5442 + 62 -154.247813 0.368E-03 0.234415 0.225E-02 0.007274 0.621E-04 32149.0810 + 63 -154.247865 0.366E-03 0.234659 0.223E-02 0.007286 0.621E-04 32434.6524 + 64 -154.247851 0.361E-03 0.234554 0.220E-02 0.007283 0.611E-04 32517.3569 + 65 -154.247805 0.358E-03 0.234275 0.218E-02 0.007276 0.606E-04 32618.8619 + 67 -154.247774 0.353E-03 0.234155 0.215E-02 0.007269 0.601E-04 32817.1367 + 68 -154.247773 0.348E-03 0.234096 0.211E-02 0.007270 0.592E-04 33055.1310 + 69 -154.247805 0.345E-03 0.234327 0.210E-02 0.007275 0.585E-04 33289.4835 + 70 -154.247837 0.341E-03 0.234510 0.207E-02 0.007280 0.579E-04 33335.1556 + 71 -154.247855 0.337E-03 0.234617 0.205E-02 0.007283 0.572E-04 33640.1970 + 72 -154.247852 0.327E-03 0.234570 0.199E-02 0.007283 0.555E-04 33747.0432 + 73 -154.247817 0.325E-03 0.234392 0.198E-02 0.007277 0.552E-04 33798.6732 + 74 -154.247807 0.321E-03 0.234308 0.195E-02 0.007275 0.545E-04 34075.2912 + 75 -154.247780 0.317E-03 0.234135 0.193E-02 0.007271 0.539E-04 34176.7310 + 76 -154.247707 0.322E-03 0.233711 0.195E-02 0.007258 0.548E-04 34271.6041 + 77 -154.247671 0.320E-03 0.233517 0.194E-02 0.007251 0.543E-04 34513.3333 + 78 -154.247672 0.315E-03 0.233524 0.192E-02 0.007251 0.536E-04 34658.4554 + 79 -154.247608 0.318E-03 0.233145 0.193E-02 0.007240 0.542E-04 34726.0929 + 80 -154.247563 0.317E-03 0.232891 0.192E-02 0.007232 0.541E-04 34953.5927 + 81 -154.247497 0.316E-03 0.232534 0.191E-02 0.007219 0.539E-04 34968.5150 + 82 -154.247497 0.312E-03 0.232525 0.188E-02 0.007219 0.533E-04 35158.5966 + 84 -154.247568 0.309E-03 0.232948 0.187E-02 0.007232 0.528E-04 35344.9033 + 85 -154.247511 0.310E-03 0.232587 0.188E-02 0.007223 0.530E-04 35531.8532 + 86 -154.247499 0.307E-03 0.232517 0.186E-02 0.007221 0.524E-04 35697.6374 + 87 -154.247493 0.304E-03 0.232439 0.184E-02 0.007221 0.519E-04 35893.8454 + 88 -154.247507 0.301E-03 0.232518 0.182E-02 0.007223 0.514E-04 35916.7251 + 89 -154.247518 0.297E-03 0.232554 0.180E-02 0.007225 0.509E-04 36035.2334 + 90 -154.247543 0.295E-03 0.232734 0.179E-02 0.007229 0.504E-04 36112.3238 + 91 -154.247486 0.297E-03 0.232390 0.180E-02 0.007219 0.508E-04 36314.8374 + 92 -154.247544 0.302E-03 0.232695 0.181E-02 0.007230 0.520E-04 36470.0343 + 93 -154.247548 0.298E-03 0.232711 0.179E-02 0.007231 0.514E-04 36593.9644 + 95 -154.247581 0.293E-03 0.232920 0.176E-02 0.007237 0.505E-04 36665.6808 + 96 -154.247596 0.290E-03 0.233035 0.175E-02 0.007239 0.500E-04 36786.5656 + 97 -154.247591 0.287E-03 0.232982 0.173E-02 0.007239 0.495E-04 36978.7809 + 98 -154.247654 0.287E-03 0.233348 0.173E-02 0.007250 0.494E-04 37076.9968 + 100 -154.247670 0.284E-03 0.233447 0.171E-02 0.007252 0.488E-04 37172.2913 + 101 -154.247695 0.282E-03 0.233611 0.170E-02 0.007256 0.485E-04 37273.0546 + 103 -154.247654 0.280E-03 0.233376 0.169E-02 0.007249 0.481E-04 37466.2443 + 104 -154.247638 0.278E-03 0.233295 0.168E-02 0.007246 0.477E-04 37722.8225 + 105 -154.247632 0.275E-03 0.233267 0.166E-02 0.007244 0.473E-04 37913.5959 + 106 -154.247668 0.275E-03 0.233549 0.167E-02 0.007249 0.470E-04 37949.5237 + 107 -154.247674 0.273E-03 0.233603 0.165E-02 0.007249 0.466E-04 38023.3133 + 109 -154.247683 0.268E-03 0.233673 0.162E-02 0.007250 0.457E-04 38107.4678 + 110 -154.247656 0.267E-03 0.233536 0.161E-02 0.007245 0.456E-04 38219.8299 + 111 -154.247692 0.265E-03 0.233762 0.160E-02 0.007250 0.453E-04 38393.9007 + 112 -154.247672 0.263E-03 0.233643 0.159E-02 0.007247 0.451E-04 38433.9818 + 113 -154.247663 0.261E-03 0.233594 0.158E-02 0.007246 0.447E-04 38625.8005 + 114 -154.247657 0.259E-03 0.233550 0.157E-02 0.007245 0.443E-04 38821.5163 + 115 -154.247637 0.257E-03 0.233429 0.156E-02 0.007241 0.441E-04 38926.3865 + 116 -154.247679 0.255E-03 0.233705 0.155E-02 0.007248 0.436E-04 38968.4664 + 118 -154.247698 0.255E-03 0.233865 0.155E-02 0.007250 0.435E-04 39054.6415 + 119 -154.247687 0.253E-03 0.233780 0.154E-02 0.007248 0.431E-04 39122.3714 + 120 -154.247683 0.251E-03 0.233737 0.153E-02 0.007248 0.428E-04 39357.0406 + 122 -154.247699 0.250E-03 0.233815 0.152E-02 0.007251 0.428E-04 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======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -154.241482 0.858E-03 0.231291 0.398E-02 0.007193 0.191E-03 6013.3253 + 4 -154.241376 0.590E-03 0.229979 0.300E-02 0.007200 0.130E-03 7415.7099 + 5 -154.241073 0.560E-03 0.228331 0.291E-02 0.007142 0.118E-03 8647.7237 + 6 -154.241251 0.496E-03 0.229887 0.289E-02 0.007153 0.973E-04 9924.7623 + 7 -154.241619 0.568E-03 0.232273 0.349E-02 0.007210 0.100E-03 10847.0247 + 8 -154.241814 0.529E-03 0.233770 0.338E-02 0.007235 0.903E-04 12103.1683 + 9 -154.241750 0.498E-03 0.233248 0.313E-02 0.007227 0.868E-04 13298.6073 + 10 -154.241705 0.459E-03 0.232946 0.286E-02 0.007219 0.806E-04 13569.9836 + 11 -154.241647 0.411E-03 0.232781 0.256E-02 0.007204 0.725E-04 13834.2818 + 12 -154.241819 0.399E-03 0.233896 0.252E-02 0.007230 0.685E-04 14700.3856 + 13 -154.241662 0.408E-03 0.232891 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0.804E-04 0.232749 0.478E-03 0.007220 0.140E-04 67781.6571 + 954 -154.241692 0.804E-04 0.232700 0.477E-03 0.007219 0.140E-04 67829.5276 + 955 -154.241693 0.803E-04 0.232703 0.477E-03 0.007219 0.140E-04 67897.7229 + 966 -154.241704 0.803E-04 0.232748 0.476E-03 0.007221 0.140E-04 67906.9953 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 7.208321635699461E-003 -1.655961087221642E-005 + -1.655961087221642E-005 7.221412792080988E-003 + ------- + +.. >>>>> [ RES MEM : 30.209949 GB ] [ VIRT MEM : 37.307938 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 567753.079651 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 25398988 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.014555 1.000000 + +.. >>>>> [ RES MEM : 30.122726 GB ] [ VIRT MEM : 37.220531 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 567753.975247 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 25398988 +* pt2_n_tasks_max 384 + Using 1/c_max^2 weight in selection + # Total weight 1.014555 1.000000 +* Correlation ratio 0.9379558867269303 + +Summary at N_det = 31203716 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.20729859 -154.20147804 +# Excit. (au) 0.00000000 0.00582055 +# Excit. (eV) 0.00000000 0.15838535 +# PT2 -0.04017528 0.00007952 -0.04022549 0.00008025 +# rPT2 -0.03988776 0.00007895 -0.03993709 0.00007968 +# +# E+PT2 -154.24747388 0.00007952 -154.24170353 0.00008025 +# E+rPT2 -154.24718635 0.00007895 -154.24141513 0.00007968 +# Excit. (au) 0.00000000 0.00011245 0.00577035 0.00011297 +# Excit. (eV) 0.00000000 0.00305998 0.15701916 0.00307417 +# ============ ============================= ============================= + + N_det = 31203716 + N_states = 2 + N_cfg = 923995 + + * State 1 + < S^2 > = 1.943537595199100E-010 + E = -154.207298591843 + Variance = 0.232644914875927 +/- 4.814140663428943E-004 + PT norm = 8.490183529052514E-002 +/- 8.030664123070893E-005 + PT2 = -4.017528326615349E-002 +/- 7.951573610169268E-005 + rPT2 = -3.988775946659089E-002 +/- 7.894666316155892E-005 + E+PT2 = -154.247473875109 +/- 7.951573610169268E-005 + E+rPT2 = -154.247186351310 +/- 7.894666316155892E-005 + + * State 2 + < S^2 > = 2.00000041691021 + E = -154.201478039820 + Variance = 0.232747916182807 +/- 4.763317443007247E-004 + PT norm = 8.497889615711060E-002 +/- 8.234633530816322E-005 + PT2 = -4.022548974268003E-002 +/- 8.025118385696317E-005 + rPT2 = -3.993708754778401E-002 +/- 7.967581192947622E-005 + E+PT2 = -154.241703529562 +/- 8.025118385696317E-005 + E+rPT2 = -154.241415127368 +/- 7.967581192947622E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.820552023578784E-003 0.158385349784970 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.770345547064459E-003 0.157019161438576 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.771223942375295E-003 0.157043063801787 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.922332691651 + Vee = 149.114920040093 + Vecp = 0.000000000000000E+000 + T = 154.150294452670 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.808350555354 + Vee = 149.060699233350 + Vecp = 0.000000000000000E+000 + T = 154.096353675140 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0473 -154.25418006 + -0.0550 -154.25401169 + -0.0629 -154.25394672 + -0.0712 -154.25392647 + -0.0807 -154.25347508 + -0.0934 -154.25346667 + -0.1183 -154.25248564 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0472 -154.24948348 0.00469658 0.12780047 + -0.0550 -154.24863049 0.00538121 0.14643010 + -0.0629 -154.24811501 0.00583171 0.15868898 + -0.0714 -154.24764926 0.00627721 0.17081169 + -0.0801 -154.24780306 0.00567202 0.15434355 + -0.0929 -154.24745543 0.00601123 0.16357409 + -0.1160 -154.24687581 0.00560983 0.15265142 + =========== =================== =================== =================== + +* Number of unique alpha determinants 3236613 +* Number of unique beta determinants 3236613 +* Saved determinants 73723530 + +.. >>>>> [ RES MEM : 48.233585 GB ] [ VIRT MEM : 54.531696 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 574274.037977 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 16 +* Number of determinants 73723530 +* Number of threads for diagonalization 72 +* Memory(Gb) 115.0240316018462 + Using swap space to reduce RAM + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 0 -154.1760821876 1.000467 0.123E-01 -153.2921107112 4.412442 0.193E+02 + 1 -154.2093791156 0.834398 0.104E-02 -154.1712246038 1.178826 0.147E-01 + 2 -154.2135027316 0.142607 0.377E-03 -154.2065516238 1.858891 0.954E-03 + 3 -154.2149041376 0.003600 0.809E-04 -154.2090390913 1.996684 0.989E-04 + 1 -154.2151232638 0.000354 0.246E-04 -154.2092926938 1.999757 0.279E-04 + 2 -154.2151958783 0.000026 0.492E-05 -154.2093739534 1.999995 0.533E-05 + 3 -154.2152084820 0.000004 0.813E-06 -154.2093881444 1.999999 0.920E-06 + 1 -154.2152103244 0.000002 0.281E-06 -154.2093901868 1.999999 0.296E-06 + 2 -154.2152111714 0.000000 0.704E-07 -154.2093911032 1.999999 0.745E-07 + 3 -154.2152113615 0.000000 0.176E-07 -154.2093913087 1.999999 0.191E-07 + 1 -154.2152114029 0.000000 0.527E-08 -154.2093913539 1.999999 0.561E-08 + 2 -154.2152114187 0.000000 0.146E-08 -154.2093913709 1.999999 0.151E-08 + 3 -154.2152114227 0.000000 0.571E-09 -154.2093913751 1.999999 0.607E-09 + 1 -154.2152114240 -0.000000 0.204E-09 -154.2093913765 1.999998 0.197E-09 + 2 -154.2152114246 -0.000000 0.632E-10 -154.2093913771 1.999998 0.606E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 153.161804 GB ] [ VIRT MEM : 173.141117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 671707.382425 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 47.558582 GB ] [ VIRT MEM : 53.946369 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 671736.331626 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -154.2152114246102 +* S^2 of state 1 -0.1691613116807765E-08 +* Energy of state 2 -154.2093913770785 +* S^2 of state 2 1.999998462202010 +* Saved determinants 73723530 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 47.556648 GB ] [ VIRT MEM : 53.946369 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 672835.039507 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 54217709 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.014739 1.000000 + +.. >>>>> [ RES MEM : 49.559544 GB ] [ VIRT MEM : 55.907276 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 672873.887621 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 54217709 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.2152114246102 +* PT2 Energy denominator -154.2093913770785 + +.. >>>>> [ RES MEM : 69.929405 GB ] [ VIRT MEM : 77.157600 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 672931.561630 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 50680107 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 69.929405 GB ] [ VIRT MEM : 77.157600 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 672933.466123 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 50680107 +* pt2_n_tasks_max 384 +* Number of tasks 51032782 +* Number of fragmented tasks 10245 +* Number of threads for PT2 72 +* Memory (Gb) 46.91569586057216 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -154.248336 0.670E-03 0.196357 0.431E-02 0.005810 0.112E-03 12605.0414 + 4 -154.248111 0.500E-03 0.194719 0.335E-02 0.005777 0.803E-04 15522.2919 + 5 -154.248885 0.950E-03 0.199364 0.576E-02 0.005907 0.161E-03 18164.2836 + 6 -154.248977 0.761E-03 0.200190 0.467E-02 0.005914 0.127E-03 21037.1827 + 7 -154.248808 0.661E-03 0.199384 0.400E-02 0.005880 0.112E-03 23127.9494 + 8 -154.248789 0.569E-03 0.199044 0.346E-02 0.005884 0.969E-04 25794.1524 + 9 -154.248617 0.516E-03 0.198213 0.310E-02 0.005849 0.890E-04 28283.0704 + 10 -154.248226 0.592E-03 0.196438 0.322E-02 0.005767 0.112E-03 28822.7432 + 11 -154.248309 0.553E-03 0.197126 0.306E-02 0.005777 0.103E-03 29586.3246 + 12 -154.248269 0.513E-03 0.196753 0.285E-02 0.005773 0.957E-04 31289.2515 + 13 -154.248797 0.708E-03 0.200133 0.428E-02 0.005859 0.122E-03 31919.8982 + 14 -154.248656 0.670E-03 0.199097 0.410E-02 0.005839 0.115E-03 33711.9693 + 15 -154.248406 0.673E-03 0.197521 0.413E-02 0.005797 0.115E-03 35284.7790 + 16 -154.248484 0.626E-03 0.197904 0.385E-02 0.005812 0.107E-03 35482.5216 + 17 -154.248656 0.613E-03 0.198976 0.378E-02 0.005840 0.104E-03 35936.9325 + 18 -154.248894 0.623E-03 0.200417 0.383E-02 0.005882 0.106E-03 37226.4319 + 19 -154.249240 0.685E-03 0.202334 0.411E-02 0.005946 0.120E-03 39117.3874 + 20 -154.249128 0.660E-03 0.201600 0.397E-02 0.005929 0.115E-03 41055.8424 + 21 -154.249141 0.629E-03 0.201702 0.378E-02 0.005931 0.109E-03 41334.1161 + 22 -154.249079 0.602E-03 0.201265 0.363E-02 0.005922 0.104E-03 42112.0082 + 23 -154.249099 0.575E-03 0.201292 0.347E-02 0.005928 0.999E-04 42685.8479 + 24 -154.249125 0.552E-03 0.201564 0.334E-02 0.005929 0.952E-04 43608.6268 + 25 -154.249058 0.533E-03 0.201190 0.323E-02 0.005917 0.921E-04 44205.1247 + 26 -154.248969 0.520E-03 0.200730 0.313E-02 0.005902 0.898E-04 44579.3995 + 27 -154.249046 0.510E-03 0.201302 0.309E-02 0.005912 0.879E-04 46286.0299 + 28 -154.249025 0.492E-03 0.201120 0.298E-02 0.005910 0.847E-04 47886.3864 + 29 -154.248968 0.478E-03 0.200753 0.290E-02 0.005901 0.822E-04 49222.4162 + 30 -154.248895 0.467E-03 0.200315 0.283E-02 0.005888 0.805E-04 50636.6907 + 31 -154.248939 0.455E-03 0.200685 0.277E-02 0.005893 0.780E-04 51076.7337 + 32 -154.248872 0.445E-03 0.200318 0.270E-02 0.005881 0.764E-04 52371.9609 + 33 -154.248926 0.435E-03 0.200719 0.265E-02 0.005888 0.744E-04 52922.5864 + 34 -154.248908 0.415E-03 0.200710 0.254E-02 0.005883 0.709E-04 54510.1543 + 35 -154.248944 0.405E-03 0.200968 0.248E-02 0.005887 0.690E-04 55029.8302 + 36 -154.248879 0.399E-03 0.200779 0.242E-02 0.005872 0.689E-04 55583.2450 + 37 -154.248855 0.388E-03 0.200647 0.235E-02 0.005867 0.672E-04 55910.1221 + 38 -154.248841 0.378E-03 0.200595 0.228E-02 0.005864 0.655E-04 56231.2638 + 39 -154.248803 0.370E-03 0.200396 0.223E-02 0.005856 0.642E-04 56771.2544 + 40 -154.248948 0.389E-03 0.201223 0.233E-02 0.005883 0.678E-04 57418.0404 + 41 -154.248954 0.379E-03 0.201304 0.227E-02 0.005882 0.661E-04 58562.7771 + 42 -154.248895 0.375E-03 0.200992 0.224E-02 0.005871 0.657E-04 59728.2368 + 43 -154.248811 0.376E-03 0.200506 0.225E-02 0.005856 0.657E-04 61058.1231 + 44 -154.248817 0.367E-03 0.200528 0.220E-02 0.005858 0.642E-04 61356.0950 + 45 -154.248729 0.370E-03 0.199991 0.221E-02 0.005843 0.645E-04 61896.7683 + 46 -154.248609 0.381E-03 0.199259 0.229E-02 0.005824 0.660E-04 62176.7488 + 47 -154.248637 0.370E-03 0.199442 0.223E-02 0.005828 0.639E-04 63233.0379 + 48 -154.248615 0.363E-03 0.199297 0.218E-02 0.005824 0.627E-04 63720.1510 + 49 -154.248572 0.358E-03 0.199008 0.216E-02 0.005818 0.617E-04 64209.9055 + 50 -154.248658 0.364E-03 0.199588 0.221E-02 0.005831 0.622E-04 64837.7971 + 51 -154.248667 0.356E-03 0.199575 0.216E-02 0.005834 0.610E-04 65607.7749 + 52 -154.248725 0.354E-03 0.199815 0.214E-02 0.005847 0.613E-04 66051.0472 + 53 -154.248670 0.352E-03 0.199448 0.213E-02 0.005839 0.607E-04 66356.6829 + 54 -154.248718 0.349E-03 0.199640 0.210E-02 0.005849 0.604E-04 66893.3953 + 55 -154.248750 0.341E-03 0.199900 0.206E-02 0.005853 0.590E-04 67339.2527 + 56 -154.248712 0.337E-03 0.199629 0.204E-02 0.005848 0.582E-04 67554.6226 + 57 -154.248721 0.331E-03 0.199674 0.200E-02 0.005849 0.572E-04 67599.4629 + 58 -154.248684 0.327E-03 0.199495 0.197E-02 0.005842 0.567E-04 68202.1034 + 59 -154.248680 0.322E-03 0.199463 0.194E-02 0.005841 0.557E-04 68267.2680 + 60 -154.248711 0.317E-03 0.199664 0.192E-02 0.005846 0.548E-04 68640.9212 + 61 -154.248686 0.313E-03 0.199476 0.190E-02 0.005843 0.540E-04 69014.1384 + 62 -154.248672 0.308E-03 0.199419 0.187E-02 0.005840 0.532E-04 69381.8409 + 63 -154.248642 0.305E-03 0.199130 0.186E-02 0.005837 0.524E-04 69978.2723 + 64 -154.248629 0.301E-03 0.199061 0.183E-02 0.005835 0.518E-04 70054.9926 + 65 -154.248580 0.300E-03 0.198729 0.183E-02 0.005827 0.516E-04 70363.6142 + 66 -154.248656 0.305E-03 0.199172 0.186E-02 0.005841 0.526E-04 70382.4899 + 67 -154.248663 0.301E-03 0.199199 0.183E-02 0.005843 0.518E-04 70803.7913 + 68 -154.248622 0.299E-03 0.198958 0.182E-02 0.005836 0.515E-04 71183.6482 + 69 -154.248621 0.295E-03 0.198909 0.179E-02 0.005837 0.508E-04 71660.0618 + 70 -154.248641 0.291E-03 0.199058 0.177E-02 0.005840 0.502E-04 71770.6542 + 71 -154.248609 0.289E-03 0.198862 0.176E-02 0.005834 0.498E-04 72352.2784 + 73 -154.248508 0.290E-03 0.198207 0.177E-02 0.005818 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********** + 1314 -154.248506 0.672E-04 0.198208 0.412E-03 0.005817 0.113E-04 ********** + 1320 -154.248499 0.668E-04 0.198170 0.411E-03 0.005816 0.113E-04 ********** + 1324 -154.248501 0.667E-04 0.198185 0.410E-03 0.005816 0.112E-04 ********** + 1332 -154.248508 0.665E-04 0.198239 0.409E-03 0.005817 0.112E-04 ********** + 1333 -154.248510 0.665E-04 0.198246 0.409E-03 0.005817 0.112E-04 ********** + 1347 -154.248496 0.661E-04 0.198167 0.406E-03 0.005815 0.111E-04 ********** + 1349 -154.248501 0.661E-04 0.198200 0.406E-03 0.005816 0.111E-04 ********** +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 65.282497 GB ] [ VIRT MEM : 80.439156 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 839133.411898 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 49633329 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 65.282551 GB ] [ VIRT MEM : 80.439156 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 839135.342120 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 49633329 +* pt2_n_tasks_max 384 +* Number of tasks 49953567 +* Number of fragmented tasks 9396 +* Number of threads for PT2 72 +* Memory (Gb) 46.83275239106268 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -154.243979 0.118E-02 0.205643 0.931E-02 0.006050 0.168E-03 12258.9116 + 4 -154.243348 0.104E-02 0.201047 0.799E-02 0.005963 0.146E-03 15171.4596 + 5 -154.242744 0.103E-02 0.197683 0.709E-02 0.005852 0.166E-03 17740.3919 + 6 -154.242968 0.857E-03 0.199030 0.586E-02 0.005891 0.138E-03 20528.9591 + 7 -154.242616 0.775E-03 0.197227 0.514E-02 0.005821 0.129E-03 22439.0964 + 8 -154.242732 0.704E-03 0.197822 0.456E-02 0.005843 0.119E-03 24979.8596 diff --git a/Notebooks/CBD.nb b/Notebooks/CBD.nb index 7d63567..c88a2a5 100644 --- a/Notebooks/CBD.nb +++ b/Notebooks/CBD.nb @@ -10,10 +10,10 @@ NotebookFileLineBreakTest NotebookFileLineBreakTest NotebookDataPosition[ 158, 7] -NotebookDataLength[ 235777, 5718] -NotebookOptionsPosition[ 230973, 5623] -NotebookOutlinePosition[ 231367, 5639] -CellTagsIndexPosition[ 231324, 5636] +NotebookDataLength[ 235807, 5719] +NotebookOptionsPosition[ 231003, 5624] +NotebookOutlinePosition[ 231397, 5640] +CellTagsIndexPosition[ 231354, 5637] WindowFrame->Normal*) (* Beginning of Notebook Content *) @@ -5011,7 +5011,7 @@ Cell[BoxData[ RowBox[{"{", RowBox[{"\"\<\>\"", ",", "\"\\"", ",", RowBox[{"Around", "[", - RowBox[{"0.161", ",", "0.008"}], "]"}], ",", + RowBox[{"0.157", ",", "0.003"}], "]"}], ",", RowBox[{"Around", "[", RowBox[{"1.587", ",", "0.005"}], "]"}], ",", RowBox[{"Around", "[", @@ -5062,9 +5062,10 @@ Cell[BoxData[ 3.824481772257951*^9}, {3.824616959315894*^9, 3.824616968199109*^9}, { 3.824617029162079*^9, 3.8246170854291067`*^9}, 3.824797966620908*^9, { 3.8247980371849403`*^9, 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