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Manuscript/Cover_Letter/CoverLetter.tex
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\begin{document}
\begin{letter}%
{To the Editors of the Journal of Chemical Physics}
{To the Editors of the Journal of Chemical Theory and Computation,}
\opening{Dear Editors,}

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Manuscript/Ec.tex
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@ -7,8 +7,11 @@
\newcommand{\alert}[1]{\textcolor{black}{#1}}
\usepackage[normalem]{ulem}
\newcommand{\titou}[1]{\textcolor{red}{#1}}
\newcommand{\denis}[1]{\textcolor{blue}{#1}}
\newcommand{\trashPFL}[1]{\textcolor{red}{\sout{#1}}}
\newcommand{\PFL}[1]{\titou{(\underline{\bf PFL}: #1)}}
\newcommand{\trashDMJ}[1]{\textcolor{blue}{\sout{#1}}}
\newcommand{\DMJ}[1]{\denis{(\underline{\bf DMJ}: #1)}}
\newcommand{\toto}[1]{\textcolor{green}{#1}}
\newcommand{\trashAS}[1]{\textcolor{green}{\sout{#1}}}
\newcommand{\AS}[1]{\toto{(\underline{\bf AS}: #1)}}
@ -73,7 +76,8 @@
\newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\'e de Toulouse, CNRS, UPS, France}
\newcommand{\CEISAM}{Universit\'e de Nantes, CNRS, CEISAM UMR 6230, F-44000 Nantes, France}
\title{Accurate full configuration interaction correlation energy estimates for five- and six-membered ring molecules}
\title{Accurate full configuration interaction correlation energy estimates for five- and six-membered rings}%DJ: il apparait pas mais ring molecules => rings
%DJ: Quand je compile, j'ai un soucis dans les affiliations: vs etes ts ˆ Nantes sauf Yann => check ?
\author{Yann \surname{Damour}}
\affiliation{\LCPQ}
@ -84,6 +88,8 @@
\author{Michel \surname{Caffarel}}
\affiliation{\LCPQ}
\author{Denis \surname{Jacquemin}}
%DJ: En terme de calculs/efforts, j'ai je pense mŽritŽ la *. En terme d'idŽes, je ne pense pas. Je te laisse juger et je me rangerais derri<72>re ton avis sans le moindre souci.
%\email{Denis.Jacquemin@univ-nantes.fr}
\affiliation{\CEISAM}
\author{Anthony \surname{Scemama}}
\email{scemama@irsamc.ups-tlse.fr}
@ -94,11 +100,12 @@
% Abstract
\begin{abstract}
In the continuity of our recent work on the benzene molecule [\href{https://doi.org/10.1063/5.0027617}{J.~Chem.~Phys.~\textbf{153}, 176101 (2020)}], itself motivated by the blind challenge of Eriksen \textit{et al.} [\href{https://doi.org/10.1021/acs.jpclett.0c02621}{J.~Phys.~Chem.~Lett.~\textbf{11}, 8922 (2020)}] on the same system, we report accurate full configuration interaction (FCI) frozen-core correlation energy estimates for twelve five- and six-membered ring molecules (cyclopentadiene, furan, imidazole, pyrrole, thiophene, benzene, pyrazine, pyridazine, pyridine, pyrimidine, s-tetrazine, and s-triazine) in the standard correlation-consistent double-$\zeta$ Dunning basis set (cc-pVDZ).
Our FCI correlation energy estimates, with estimated error below 1 millihartree, are based on energetically optimized-orbital selected configuration interaction (SCI) calculations performed with the \textit{Configuration Interaction using a Perturbative Selection made Iteratively} (CIPSI) algorithm.
Having at our disposal these accurate reference energies, the respective performance and convergence properties of several popular and widely-used families of quantum chemistry methods are investigated.
In particular, we study the convergence properties of i) the M{\o}ller-Plesset perturbation series up to fifth-order (MP2, MP3, MP4, and MP5), ii) the iterative approximate single-reference coupled-cluster series CC2, CC3, and CC4, and iii) the single-reference coupled-cluster series CCSD, CCSDT, and CCSDTQ.
\DMJ{Following} our recent work on the benzene molecule [\href{https://doi.org/10.1063/5.0027617}{J.~Chem.~Phys.~\textbf{153}, 176101 (2020)}], itself motivated by the blind challenge of Eriksen \textit{et al.} [\href{https://doi.org/10.1021/acs.jpclett.0c02621}{J.~Phys.~Chem.~Lett.~\textbf{11}, 8922 (2020)}] on the same system, we report accurate full configuration interaction (FCI) frozen-core correlation energy estimates for twelve five- and six-membered ring molecules (cyclopentadiene, furan, imidazole, pyrrole, thiophene, benzene, pyrazine, pyridazine, pyridine, pyrimidine, s-tetrazine, and s-triazine) in the standard correlation-consistent double-$\zeta$ Dunning basis set (cc-pVDZ).
Our FCI correlation energy estimates, with estimated error \DMJ{smaller than} 1 millihartree, are based on energetically optimized-orbital selected configuration interaction (SCI) calculations performed with the \textit{Configuration Interaction using a Perturbative Selection made Iteratively} (CIPSI) algorithm.
Having at our disposal these accurate reference energies, the respective performance and convergence properties of several popular and widely-used families of \DMJ{single-reference} quantum chemistry methods are investigated.
In particular, we study the convergence properties of i) the M{\o}ller-Plesset perturbation series up to fifth-order (MP2, MP3, MP4, and MP5), ii) the iterative approximate \trashDMJ{single-reference} coupled-cluster series CC2, CC3, and CC4, and iii) the \trashDMJ{single-reference} coupled-cluster series CCSD, CCSDT, and CCSDTQ.
The performance of the ground-state gold standard CCSD(T) as well as the completely renormalized CC model, CR-CC(2,3), are also investigated.
\DMJ{Tu ne dis rien des resultats. Pe dire que les methodes ˆ triples sont ˆ xxxx alors que CC4 et CCSDTQ sont within xxxx ?}
\end{abstract}
% Title
@ -108,63 +115,64 @@ The performance of the ground-state gold standard CCSD(T) as well as the complet
\section{Introduction}
\label{sec:intro}
%%%%%%%%%%%%%%%%%%%%%%%%%
Non-relativistic electronic structure theory relies heavily on approximations. \cite{Szabo_1996,Helgaker_2013,Jensen_2017}
Loosely speaking, to make any method practical, three main approximations must be enforced.
Non-relativistic electronic structure theory relies heavily on approximations. \cite{Szabo_1996,Helgaker_2013,Jensen_2017} \DMJ{Merci :-) :-) Je dirais que relativistic aussi d'ailleurs. Pq cette distinction ?}
Loosely speaking, to make any method practical, three main approximations \DMJ{are typically} enforced.
The first fundamental approximation, known as the Born-Oppenheimer (or clamped-nuclei) approximation, consists in assuming that the motion of nuclei and electrons are decoupled. \cite{Born_1927}
The nuclei coordinates can then be treated as parameters in the electronic Hamiltonian.
The second central approximation which makes calculations feasible by a computer is the basis set approximation where one introduces a set of pre-defined basis functions to represent the many-electron wave function of the system.
In most molecular calculations, a set of one-electron, atom-centered Gaussian basis functions are introduced to expand the so-called one-electron molecular orbitals which are then used to build the many-electron Slater determinants.
The second central approximation which makes calculations \DMJ{computationally achievable} \trashDMJ{feasible by a computer} is the basis set approximation where one introduces a set of pre-defined basis functions to represent the many-electron wave function of the system.
In most molecular calculations, a set of one-electron, atom-centered Gaussian basis functions are introduced to expand the so-called one-electron molecular orbitals which are then used to build the many-electron Slater \DMJ{determinant(s)}.
The third and most relevant approximation in the present context is the ansatz (or form) of the electronic wave function $\Psi$.
For example, in configuration interaction (CI) methods, the wave function is expanded as a linear combination of Slater determinants, while in (single-reference) coupled-cluster (CC) theory, \cite{Cizek_1966,Paldus_1972,Crawford_2000,Piecuch_2002b,Bartlett_2007,Shavitt_2009} a reference Slater determinant $\PsiO$ [usually taken as the Hartree-Fock (HF) wave function] is multiplied by a wave operator defined as the exponentiated excitation operator $\hT = \sum_{k=1}^\Nel \hT_k$ (where $\Nel$ is the number of electrons).
For example, in configuration interaction (CI) methods, the wave function is expanded as a linear combination of Slater determinants, while in (single-reference) coupled-cluster (CC) theory, \cite{Cizek_1966,Paldus_1972,Crawford_2000,Piecuch_2002b,Bartlett_2007,Shavitt_2009} a reference Slater determinant $\PsiO$ [usually taken as the Hartree-Fock (HF) wave function] is multiplied by a wave operator defined as the exponentiated excitation operator $\hT = \sum_{k=1}^\Nel \hT_k$ (where $\Nel$ is the number of electrons).\DMJ{Tk undefined then}
The truncation of $\hT$ allows to define a hierarchy of non-variational and size-extensive methods with increasing levels of accuracy:
CC with singles and doubles (CCSD), \cite{Cizek_1966,Purvis_1982} CC with singles, doubles, and triples (CCSDT), \cite{Noga_1987a,Scuseria_1988} CC with singles, doubles, triples, and quadruples (CCSDTQ), \cite{Oliphant_1991,Kucharski_1992} with corresponding computational scalings of $\order*{\Norb^{6}}$, $\order*{\Norb^{8}}$, and $\order*{\Norb^{10}}$, respectively (where $\Norb$ denotes the number of orbitals).
CC with singles and doubles (CCSD), \cite{Cizek_1966,Purvis_1982} CC with singles, doubles, and triples (CCSDT), \cite{Noga_1987a,Scuseria_1988} CC with singles, doubles, triples, and quadruples (CCSDTQ), \cite{Oliphant_1991,Kucharski_1992} with corresponding \DMJ{formal} computational scalings of $\order*{\Norb^{6}}$, $\order*{\Norb^{8}}$, and $\order*{\Norb^{10}}$, respectively (where $\Norb$ denotes the number of orbitals).
Parallel to the ``complete'' CC series presented above, an alternative family of approximate iterative CC models has been developed by the Aarhus group in the context of CC response theory \cite{Christiansen_1998} where one skips the most expensive terms and avoids the storage of the higher-excitation amplitudes: CC2, \cite{Christiansen_1995a} CC3, \cite{Christiansen_1995b,Koch_1997} and CC4. \cite{Kallay_2005,Matthews_2021}
These iterative methods scale as $\order*{\Norb^{5}}$, $\order*{\Norb^{7}}$, and $\order*{\Norb^{9}}$, respectively, and can be seen as cheaper approximations of CCSD, CCSDT, and CCSDTQ.
Coupled-cluster methods have been particularly successful at computing accurately various properties for small- and medium-sized molecules.
Coupled-cluster methods have been particularly successful at computing accurately \DMJ{ground and excited state} properties for small- and medium-sized molecules.
\cite{Kallay_2003,Kallay_2004a,Gauss_2006,Kallay_2006,Gauss_2009,Chrayteh_2021,Sarkar_2021}
A similar systematic truncation strategy can be applied to CI methods leading to the well-established family of methods known as CISD, CISDT, CISDTQ, \ldots~where one systematically increases the maximum excitation degree of the determinants taken into account.
Except for full CI (FCI) where all determinants from the Hilbert space (\ie, with excitation degree up to $\Nel$) are considered, truncated CI methods are variational but lack size-consistency.
The non-variationality of truncated CC methods being less of an issue than the size-inconsistency of the truncated CI methods, the formers have naturally overshadowed the latters in the electronic structure landscape.
However, a different strategy has recently made a come back in the context of CI methods. \cite{Bender_1969,Whitten_1969,Huron_1973}
Indeed, selected CI (SCI) methods, \cite{Booth_2009,Giner_2013,Evangelista_2014,Giner_2015,Caffarel_2016b,Holmes_2016,Tubman_2016,Liu_2016,Ohtsuka_2017,Zimmerman_2017,Coe_2018,Garniron_2018} where one iteratively selects the important determinants from the FCI space (usually) based on a perturbative criterion, has been recently shown to be highly successful in order to produce reference energies for ground and excited states in small- and medium-sized molecules \cite{Caffarel_2014,Caffarel_2016a,Scemama_2016,Holmes_2017,Li_2018,Scemama_2018,Scemama_2018b,Li_2020,Loos_2018a,Chien_2018,Loos_2019,Loos_2020b,Loos_2020c,Loos_2020e,Garniron_2019,Eriksen_2020,Yao_2020,Williams_2020,Veril_2021,Loos_2021} thanks to efficient deterministic, stochastic or hybrid algorithms well suited for massive parallelization.
The non-variationality of truncated CC methods being, \DMJ{in practice,} less of an issue than the size-inconsistency of the truncated CI methods, the formers have naturally overshadowed the latters in the electronic structure landscape.
However, a different strategy \DMJ{recently came back in the limelight} in the context of CI methods. \cite{Bender_1969,Whitten_1969,Huron_1973}
Indeed, selected CI (SCI) methods, \cite{Booth_2009,Giner_2013,Evangelista_2014,Giner_2015,Caffarel_2016b,Holmes_2016,Tubman_2016,Liu_2016,Ohtsuka_2017,Zimmerman_2017,Coe_2018,Garniron_2018} where one iteratively selects the important determinants from the FCI space (usually) based on a perturbative criterion, has been recently shown to be highly successful in order to produce reference energies for \DMJ{both} ground and excited states in small- and medium-sized molecules \cite{Caffarel_2014,Caffarel_2016a,Scemama_2016,Holmes_2017,Li_2018,Scemama_2018,Scemama_2018b,Li_2020,Loos_2018a,Chien_2018,Loos_2019,Loos_2020b,Loos_2020c,Loos_2020e,Garniron_2019,Eriksen_2020,Yao_2020,Williams_2020,Veril_2021,Loos_2021} thanks to efficient deterministic, stochastic, or hybrid algorithms well suited for massive parallelization.
We refer the interested reader to Refs.~\onlinecite{Loos_2020a,Eriksen_2021} for recent reviews.
SCI methods are based on a well-known fact: amongst the very large number of determinants contained in the FCI space, only a tiny fraction of them significantly contributes to the energy.
Accordingly, the SCI+PT2 family of methods performs a sparse exploration of the FCI space by selecting iteratively only the most energetically relevant determinants of the variational space and supplementing it with a second-order perturbative correction (PT2). \cite{Huron_1973,Garniron_2017,Sharma_2017,Garniron_2018,Garniron_2019}
Although the formal scaling of such algorithms remains exponential, the prefactor is greatly reduced which explains their current attractiveness in the electronic structure community and much wider applicability than their standard FCI parent.
Although the formal scaling of such algorithms remains exponential, the prefactor is greatly reduced which explains their current attractiveness in the electronic structure community \DMJ{thanks to their} much wider applicability than their standard FCI parent.
Note that, very recently, several groups \cite{Aroeira_2021,Lee_2021,Magoulas_2021} have coupled CC and SCI methods via the externally-corrected CC methodology, \cite{Paldus_2017} showing promising performances for weakly and strongly correlated systems.
A rather different strategy in order to reach the holy grail FCI limit is to resort to M{\o}ller-Plesset (MP) perturbation theory, \cite{Moller_1934}
whose popularity originates from its black-box nature, size-extensivity, and relatively low computational scaling, making it easily applied to a broad range of molecular systems.
whose popularity originates from its black-box nature, size-extensivity, and relatively low computational scaling, making it easily applied to a broad range of molecular systems. \DMJ{enfin low-scaling, bof, disons plut™t qu'il y a des bons codes RI... je dirais plust™t low computational requirement que low scaling MP2 scale comme CC2.}
Again, at least in theory, one can obtain the exact energy of the system by ramping up the degree of the perturbative series. \cite{Marie_2021a}
The second-order M{\o}ller-Plesset (MP2) method \cite{Moller_1934} [which scales as $\order*{\Norb^{5}}$] has been broadly adopted in quantum chemistry for several decades, and is now included in the increasingly popular double-hybrid functionals \cite{Grimme_2006} alongside exact HF exchange.
The second-order M{\o}ller-Plesset (MP2) method \cite{Moller_1934} [which scales as $\order*{\Norb^{5}}$] has been broadly adopted in quantum chemistry for several decades, and is now included in the increasingly popular double-hybrid functionals \cite{Grimme_2006} alongside exact \trashDMJ{HF} exchange. \DMJ{ou exact, ou of HF form mais exact HF c'est une plŽonasme pour moi.}
Its higher-order variants [MP3, \cite{Pople_1976}
MP4, \cite{Krishnan_1980} MP5, \cite{Kucharski_1989} and MP6 \cite{He_1996a,He_1996b} which scale as $\order*{\Norb^{6}}$, $\order*{\Norb^{7}}$, $\order*{\Norb^{8}}$, and $\order*{\Norb^{9}}$ respectively] have been investigated much more scarcely.
However, it is now widely recognized that the series of MP approximations might show erratic, slowly convergent, or divergent behavior that limits its applicability and systematic improvability. \cite{Laidig_1985,Knowles_1985,Handy_1985,Gill_1986,Laidig_1987,Nobes_1987,Gill_1988,Gill_1988a,Lepetit_1988,Malrieu_2003,Marie_2021a}
Again, MP perturbation theory and CC methods can be coupled.
The CCSD(T) method, \cite{Raghavachari_1989} where one includes iteratively the single and double excitations and perturbatively (from MP4 and partially MP5) the triple excitations, known as the ``gold-standard'' of quantum chemistry for weakly correlated systems thanks to its excellent accuracy/cost ratio, is probably the most iconic example of such coupling.
\DMJ{The most iconic example of such coupling, namely the} CCSD(T) method, \cite{Raghavachari_1989} includes iteratively the single and double excitations and perturbatively (from MP4 and partially MP5) the triple excitations, \DMJ{leading to the so-called} ``gold-standard'' of quantum chemistry for weakly correlated systems thanks to its excellent accuracy/cost ratio\trashDMJ{, is probably the most iconic example of such coupling.}
Motivated by the recent blind test of Eriksen \textit{et al.}\cite{Eriksen_2020}~reporting the performance of a large panel of emerging electronic structure methods [the many-body expansion FCI (MBE-FCI), \cite{Eriksen_2017,Eriksen_2018,Eriksen_2019a,Eriksen_2019b} adaptive sampling CI (ASCI), \cite{Tubman_2016,Tubman_2018,Tubman_2020} iterative CI (iCI), \cite{Liu_2014,Liu_2016,Lei_2017,Zhang_2020} semistochastic heat-bath CI (SHCI), \cite{Holmes_2016,Holmes_2017,Sharma_2017} the full coupled-cluster reduction (FCCR), \cite{Xu_2018,Xu_2020} density-matrix renormalization group (DMRG), \cite{White_1992,White_1993,Chan_2011} adaptive-shift FCI quantum Monte Carlo (AS-FCIQMC), \cite{Booth_2009,Cleland_2010,Ghanem_2019} and cluster-analysis-driven FCIQMC (CAD-FCIQMC) \cite{Deustua_2017,Deustua_2018}] on the non-relativistic frozen-core correlation energy of the benzene molecule in the standard correlation-consistent double-$\zeta$ Dunning basis set (cc-pVDZ), some of us have recently investigated the performance of the SCI method known as \textit{Configuration Interaction using a Perturbative Selection made Iteratively} (CIPSI). \cite{Huron_1973,Giner_2013,Giner_2015,Garniron_2018,Garniron_2019} on the very same system \cite{Loos_2020e} [see also Ref.~\onlinecite{Lee_2020} for a study of the performance of phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) \cite{Motta_2018}].
In the continuity of this recent work, we report here a significant extension by estimating the (frozen-core) FCI/cc-pVDZ correlation energy of twelve cyclic molecules (cyclopentadiene, furan, imidazole, pyrrole, thiophene, benzene, pyrazine, pyridazine, pyridine, pyrimidine, s-tetrazine, and s-triazine) with the help of CIPSI employing energetically-optimized orbitals at the same level of theory. \cite{Yao_2020,Yao_2021}
In the continuity of this recent work, we report here a \DMJ{very large} extension \DMJ{of this one-molecule test} by \DMJ{accurately} estimating the (frozen-core) FCI/cc-pVDZ correlation energy of twelve cyclic molecules (cyclopentadiene, furan, imidazole, pyrrole, thiophene, benzene, pyrazine, pyridazine, pyridine, pyrimidine, s-tetrazine, and s-triazine) with the help of CIPSI employing energetically-optimized orbitals at the same level of theory. \cite{Yao_2020,Yao_2021}
These systems are depicted in Fig.~\ref{fig:mol}.
This set of molecular systems corresponds to Hilbert spaces with sizes ranging from $10^{29}$ to $10^{36}$.
In addition to CIPSI, the performance and convergence properties of several series of methods are investigated.
In particular, we study i) the MP perturbation series up to fifth-order (MP2, MP3, MP4, and MP5), ii) the CC2, CC3, and CC4 approximate series, and ii) the ``complete'' CC series up to quadruples (\ie, CCSD, CCSDT, and CCSDTQ).
The performance of the ground-state gold standard CCSD(T) as well as the completely renormalized (CR) CC model, CR-CC(2,3), \cite{,Kowalski_2000a,Kowalski_2000b,Piecuch_2002a,Piecuch_2002b,Piecuch_2005} are also investigated.
\DMJ{Puree cela sent la pipe polonaise la, on dirait un enfant de choeur qui a reprendrais encore bien un mars...}
%%% FIG 1 %%%
\begin{figure*}
\includegraphics[width=0.8\linewidth]{ring5}
\includegraphics[width=\linewidth]{ring6}
\caption{
Five-membered rings (top) and six-membered rings (bottom) considered in this study.
Five-membered rings (top) and six-membered rings (bottom) considered in this study.\DMJ{ C'est con, mais je n'aime pas le placement des double liaisons dans les cycles ˆ six. Je n'aurais mis que des l simples partout}
\label{fig:mol}}
\end{figure*}
%%% %%% %%%
The present manuscript is organized as follows.
In Sec.~\ref{sec:OO-CIPSI}, we provide theoretical details about the CIPSI algorithm and the orbital optimization procedure that we have employed here.
In Sec.~\ref{sec:OO-CIPSI}, we provide theoretical details about the CIPSI algorithm and the orbital optimization procedure \trashDMJ{that we have} employed here.
Section \ref{sec:compdet} deals with computational details concerning geometries, basis sets, and methods.
In Sec.~\ref{sec:res}, we report our reference FCI correlation energies for the five-membered and six-membered cyclic molecules obtained thanks to extrapolated orbital-optimized CIPSI calculations (Sec.~\ref{sec:cipsi_res}).
These reference correlation energies are then used to benchmark and study the convergence properties of various perturbative and CC methods (Sec.~\ref{sec:mpcc_res}).
@ -177,13 +185,13 @@ Finally, we draw our conclusions in Sec.~\ref{sec:ccl}.
%%%%%%%%%%%%%%%%%%%%%%%%%
Here, we provide key details about the CIPSI method \cite{Huron_1973,Garniron_2019} as well as the orbital optimization procedure which has been shown to be highly effective in the context of SHCI by Umrigar and coworkers. \cite{Eriksen_2020,Yao_2020,Yao_2021}
Note that we focus on the ground state but the present discussion can be easily extended to excited states. \cite{Scemama_2019,Veril_2021}
\DMJ{Although} we focus on the ground state, the present discussion can be easily extended to excited states. \cite{Scemama_2019,Veril_2021}
At the $k$th iteration, the total CIPSI energy $\ECIPSI^{(k)}$ is defined as the sum of the variational energy
At the $k^\textsuperscript{th}$ iteration, the total CIPSI energy $\ECIPSI^{(k)}$ is defined as the sum of the variational energy%DJ Change kth en k^th, idem plus bas (cherche textsuperscript si tu n'aimes pas)
\begin{equation}
\Evar^{(k)} = \frac{\mel*{\Psivar^{(k)}}{\hH}{\Psivar^{(k)}}}{\braket*{\Psivar^{(k)}}{\Psivar^{(k)}}}
\end{equation}
and a second-order perturbative correction
and a second-order perturbative \DMJ{energy} correction
\begin{equation}
\EPT^{(k)}
= \sum_{\alpha \in \cA_k} e_{\alpha}^{(k)}
@ -194,24 +202,23 @@ where $\hH$ is the (non-relativistic) electronic Hamiltonian,
\label{eq:Psivar}
\Psivar^{(k)} = \sum_{I \in \cI_k} c_I^{(k)} \ket*{I}
\end{equation}
is the variational wave function, $\cI_k$ is the set of internal determinants $\ket*{I}$ and $\cA_k$ is the set of external determinants (or perturbers) $\ket*{\alpha}$ which do not belong to the variational space at the $k$th iteration but are linked to it via a nonzero matrix element, \ie, $\mel*{\Psivar^{(k)}}{\hH}{\alpha} \neq 0$.
The sets $\cI_k$ and $\cA_k$ define, at the $k$th iteration, the internal and external spaces, respectively.
In the selection step, the perturbers corresponding to the largest $\abs*{e_{\alpha}^{(k)}}$ values are then added to the variational space at iteration $k+1$.
is the variational wave function, $\cI_k$ is the set of internal determinants $\ket*{I}$ and $\cA_k$ is the set of external determinants (or perturbers) $\ket*{\alpha}$ which do not belong to the variational space at the $k^\textsuperscript{th}$ iteration but are linked to it via a nonzero matrix element, \ie, $\mel*{\Psivar^{(k)}}{\hH}{\alpha} \neq 0$.
The sets $\cI_k$ and $\cA_k$ define, at the $k^\textsuperscript{th}$ iteration, the internal and external spaces, respectively.
In the selection step, the perturbers corresponding to the largest $\abs*{e_{\alpha}^{(k)}}$ values are then added to the variational space at \DMJ{the next iteration.}
In our implementation, the size of the variational space is roughly doubled at each iteration.
Hereafter, we label these iterations over $k$ which consist in enlarging the variational space as \textit{macroiterations}.
In practice, $\Evar^{(k)}$ is the lowest eigenvalue of the $\Ndet^{(k)} \times \Ndet^{(k)}$ CI matrix with elements $\mel{I}{\hH}{J}$ obtained via Davidson's algorithm. \cite{Davidson_1975}
The magnitude of $\EPT^{(k)}$ provides, at iteration $k$, a qualitative idea of the ``distance'' to the FCI limit. \cite{Garniron_2018}
The magnitude of $\EPT^{(k)}$ provides, at iteration $k$, a qualitative idea of the ``distance'' to the FCI limit. \cite{Garniron_2018}%DJ: j'aurais pas distance entre "", on comprend sans cela
We then linearly extrapolate, using large variational wave functions, the CIPSI energy to $\EPT = 0$ (which effectively corresponds to the FCI limit).
Further details concerning the extrapolation procedure are provided below (see Sec.~\ref{sec:res}).
Orbital optimization techniques at the SCI level are theoretically straightforward, but practically challenging.
Orbital optimization techniques at the SCI level are theoretically straightforward, but practically challenging.\DMJ{Ah l'ecole toulousaine :-) :-)}
Some of the technology presented here has been borrowed from complete-active-space self-consistent-field (CASSCF) methods \cite{Werner_1980,Werner_1985,Sun_2017,Kreplin_2019,Kreplin_2020} but one of the strength of SCI methods is that one does not need to select an active space and to classify orbitals as active, inactive, and virtual orbitals.
Here, we detail our orbital optimization procedure within the CIPSI algorithm and we assume that the variational wave function is normalized, \ie, $\braket*{\Psivar}{\Psivar} = 1$.
As stated in Sec.~\ref{sec:intro}, $\Evar$ depends on both the CI coefficients $\{ c_I \}_{1 \le I \le \Ndet}$ [see Eq.~\eqref{eq:Psivar}] but also on the orbital rotation parameters $\{\kappa_{pq}\}_{1 \le p,q \le \Norb}$.
Motivated by cost saving arguments, we have chosen to optimize separately the CI and orbital coefficients by alternatively diagonalizing the CI matrix after each selection step and then rotating the orbitals until the variational energy, for a given number of determinants, is minimal.
(For a detailed comparison of coupled, uncoupled, and partially-coupled optimizations within SCI methods, we refer the interested reader to the recent work of Yao and Umrigar. \cite{Yao_2021})
To do so, we conveniently rewrite the variational energy as
Motivated by cost saving arguments, we have chosen to optimize separately the CI and orbital coefficients by alternatively diagonalizing the CI matrix after each selection step and then rotating the orbitals until the variational energy, for a given number of determinants, is minimal. \DMJ{We refer the interested reader to the recent work of Yao and Umrigar for a detailed comparison of coupled, uncoupled, and partially-coupled optimizations within SCI methods}. \cite{Yao_2021}
\DMJ{In our approach}, we conveniently rewrite the variational energy as
\begin{equation}
\label{eq:Evar_c_k}
\Evar(\bc,\bk) = \mel{\Psivar}{e^{\hk} \hH e^{-\hk}}{\Psivar},
@ -295,17 +302,17 @@ are the one- and two-electron integrals, respectively.
Because the size of the CI space is much larger than the orbital space, for each macroiteration, we perform multiple \textit{microiterations} which consist in iteratively minimizing the variational energy \eqref{eq:Evar_c_k} with respect to the $\Norb(\Norb-1)/2$ independent orbital rotation parameters for a fixed set of determinants.
After each microiteration (\ie, orbital rotation), the one- and two-electron integrals [see Eqs.~\eqref{eq:one} and \eqref{eq:two}] have to be updated.
Moreover, the CI matrix must be re-diagonalized and new one- and two-electron density matrices [see Eqs.~\eqref{eq:one_dm} and \eqref{eq:two_dm}] are computed.
Moreover, the CI matrix must be re-diagonalized and new one- and two-electron density matrices [see Eqs.~\eqref{eq:one_dm} and \eqref{eq:two_dm}] \DMJ{need to be} computed.
Microiterations are stopped when a stationary point is found, \ie, $\norm{\bg}_\infty < \tau$, where $\tau$ is a user-defined threshold which has been set to $10^{-4}$ a.u.~in the present study, and a new CIPSI selection step is performed.
Note that a tight convergence is not critical here as a new set of microiterations is performed at each macroiteration and a new production CIPSI run is performed from scratch using the final set of orbitals (see Sec.~\ref{sec:compdet}).
This procedure might sound computationally expensive but one has to realize that the microiterations are usually performed only for relatively compact variational spaces.
Therefore, the computational bottleneck remains the diagonalization of the CI matrix for very large variational spaces.
Therefore, the computational bottleneck \DMJ{of this approach} remains the diagonalization of the CI matrix for very large variational spaces.
To enhance the convergence of the microiteration process, we employ an adaptation of the Newton-Raphson method known as ``trust region''. \cite{Nocedal_1999}
This popular variant defines a region where the quadratic approximation \eqref{eq:EvarTaylor} is an adequate representation of the objective energy function \eqref{eq:Evar_c_k} and it evolves during the optimization process in order to preserve the adequacy via a constraint on the step size preventing it from overstepping, \ie, $\norm{\bk} \leq \Delta$, where $\Delta$ is the trust radius.
By introducing a Lagrange multiplier $\lambda$ to control the trust-region size, one replaces Eq.~\eqref{eq:kappa_newton} by $\bk = - (\bH + \lambda \bI)^{-1} \cdot \bg$.
The addition of the level shift $\lambda \geq 0$ removes the negative eigenvalues and ensures the positive definiteness of the Hessian matrix by reducing the step size.
By choosing the right value of $\lambda$, $\norm{\bk}$ is constrained into a hypersphere of radius $\Delta$ and is able to evolve from the Newton direction at $\lambda = 0$ to the steepest descent direction as $\lambda$ grows.
By choosing the right value of $\lambda$, $\norm{\bk}$ is constrained \trashDMJ{into} \DMJ{within} a hypersphere of radius $\Delta$ and is able to evolve from the Newton direction at $\lambda = 0$ to the steepest descent direction as $\lambda$ grows.
The evolution of the trust radius during the optimization and the use of a condition to reject the step when the energy rises ensure the convergence of the algorithm.
More details can be found in Ref.~\onlinecite{Nocedal_1999}.
%%% FIG 2 %%%
@ -327,7 +334,9 @@ More details can be found in Ref.~\onlinecite{Nocedal_1999}.
\caption{$\Delta \Evar$ (solid) and $\Delta \Evar + \EPT$ (dashed) as functions of the number of determinants $\Ndet$ in the variational space for the twelve cyclic molecules represented in Fig.~\ref{fig:mol}.
Two sets of orbitals are considered: natural orbitals (NOs, in red) and optimized orbitals (OOs, in blue).
The FCI estimate of the correlation energy is represented as a thick black line.
\label{fig:vsNdet}}
\label{fig:vsNdet}
\DMJ{Marrant cela fait une inflexion ca. 10 5 pour tous pour Evar.}\DMJ{Pq garder cc-pVDZ dans toutes les captions et ne pas le mettre dans la vraie caption?}
}
\end{figure*}
%%% %%% %%%
@ -352,14 +361,16 @@ More details can be found in Ref.~\onlinecite{Nocedal_1999}.
The five-point weighted linear fit using the five largest variational wave functions for each set is depicted as a dashed black line.
The weights are taken as the inverse square of the perturbative corrections.
The FCI estimate of the correlation energy is represented as a thick black line.
\label{fig:vsEPT2}}
\label{fig:vsEPT2}
\DMJ{idem sur cc-pVDZ}
}
\end{figure*}
%%% %%% %%%
%%% TABLE I %%%
\begin{squeezetable}
\begin{table*}
\caption{Total energy $E$ (in \SI{}{\hartree}) and correlation energy $\Delta E$ (in \SI{}{\milli\hartree}) for the frozen-core ground state of five-membered rings in the cc-pVDZ basis set.
\caption{Total energy $E$ (in \si{\hartree}) and correlation energy $\Delta E$ (in \si{\milli\hartree}) for the frozen-core ground state of five-membered rings in the cc-pVDZ basis set.
For the CIPSI estimates of the FCI correlation energy, the fitting error associated with the weighted five-point linear fit is reported in parenthesis.
\label{tab:Tab5-VDZ}}
\begin{ruledtabular}
@ -398,8 +409,8 @@ More details can be found in Ref.~\onlinecite{Nocedal_1999}.
%%% TABLE II %%%
\begin{squeezetable}
\begin{table*}
\caption{Total energy $E$ (in \SI{}{\hartree}) and correlation energy $\Delta E$ (in \SI{}{\milli\hartree}) for the frozen-core ground state of six-membered rings in the cc-pVDZ basis set.
For the CIPSI estimates of the FCI correlation energy, the fitting error associated with the weighted five-point linear fit is reported in parenthesis.
\caption{Total energy $E$ (in \si{\hartree}) and correlation energy $\Delta E$ (in \si{\milli\hartree}) for the frozen-core ground state of six-membered rings in the cc-pVDZ basis set.
For the CIPSI estimates of the FCI correlation energy, the fitting error associated with the weighted five-point linear fit is reported in parenthesis.\DMJ{Dire cfr Table I directement plutot que de faire un long titre?}
\label{tab:Tab6-VDZ}}
\begin{ruledtabular}
\begin{tabular}{lcccccccccccccc}
@ -437,7 +448,7 @@ More details can be found in Ref.~\onlinecite{Nocedal_1999}.
\begin{squeezetable}
\begin{table}
\caption{
Extrapolated correlation energies $\Delta \Eextrap$ (in \SI{}{\milli\hartree}) for the twelve cyclic molecules represented in Fig.~\ref{fig:mol} and their associated fitting errors (in \SI{}{\milli\hartree}) obtained via weighted linear fits with a varying number of points.
Extrapolated correlation energies $\Delta \Eextrap$ (in \si{\milli\hartree}) for the twelve cyclic molecules represented in Fig.~\ref{fig:mol} and their associated fitting errors (in \si{\milli\hartree}) obtained via weighted linear fits with a varying number of points.
Two sets of orbitals are considered: natural orbitals and optimized orbitals.
The weights are taken as the inverse square of the perturbative corrections.
For a $m$-point fit, the $m$ largest variational wave functions are used.
@ -530,7 +541,7 @@ More details can be found in Ref.~\onlinecite{Nocedal_1999}.
\includegraphics[width=\linewidth]{Benzene_EvsNdetLO}
\caption{$\Delta \Evar$ (solid) and $\Delta \Evar + \EPT$ (dashed) as functions of the number of determinants $\Ndet$ in the variational space for the benzene molecule.
Three sets of orbitals are considered: natural orbitals (NOs, in red), localized orbitals (LOs, in green), and optimized orbitals (OOs, in blue).
The FCI estimate of the correlation energy is represented as a thick black line.
The FCI estimate of the correlation energy is represented as a thick black line.\DMJ{Le vert est vraiment hyper clair, pas genial si on imprime}
\label{fig:BenzenevsNdet}}
\end{figure}
%%% %%% %%%
@ -552,9 +563,10 @@ More details can be found in Ref.~\onlinecite{Nocedal_1999}.
\includegraphics[width=0.32\textwidth]{Pyrimidine_MPCC}
\includegraphics[width=0.32\textwidth]{Tetrazine_MPCC}
\includegraphics[width=0.32\textwidth]{Triazine_MPCC}
\caption{Convergence of the correlation energy (in \SI{}{\milli\hartree}) as a function of the computational cost for the twelve cyclic molecules represented in Fig.~\ref{fig:mol}.
\caption{Convergence of the correlation energy (in \si{\milli\hartree}) as a function of the \DMJ{formal computational scaling} for the twelve cyclic molecules represented in Fig.~\ref{fig:mol}.
Three series of methods are considered: i) MP2, MP3, MP4, and MP5 (blue), ii) CC2, CC3, and CC4 (green), and iii) CCSD, CCSDT, CCSDTQ (red).
The FCI estimate of the correlation energy is represented as a black line.
The FCI estimate of the correlation energy is represented as a black line.\DMJ{C'est pas le cost mais le formal scaling. Je changerais aussi dans tes petites legendes + enlever cc-pVDZ + ce vert ci est mieux + ton echelle
etant lineaire, on voit pas bien la fin, on a l'impression que CC3 et CCSDT sont on the spot deja tres bien...}
\label{fig:MPCC}}
\end{figure*}
%%% %%% %%%
@ -563,7 +575,7 @@ More details can be found in Ref.~\onlinecite{Nocedal_1999}.
\begin{squeezetable}
\begin{table}
\caption{
Mean absolute error (MAE), mean signed error (MSE), and minimum (Min) and maximum (Max) absolute errors (in \SI{}{\milli\hartree}) with respect to the FCI correlation energy for various methods.
Mean absolute error (MAE), mean signed error (MSE), and minimum (Min) and maximum (Max) absolute errors (in \si{\milli\hartree}) with respect to the FCI correlation energy for various methods.
The formal computational scaling of each method is also reported.
\label{tab:stats}}
\begin{ruledtabular}
@ -595,14 +607,14 @@ More details can be found in Ref.~\onlinecite{Nocedal_1999}.
\section{Computational details}
\label{sec:compdet}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
The geometries of the twelve systems considered in the present study were all obtained at the CC3/aug-cc-pVTZ level of theory and were extracted from a previous study. \cite{Loos_2020a}
The geometries of the twelve systems considered in the present study were all obtained at the CC3/aug-cc-pVTZ level of theory and were extracted from a previous study. \cite{Loos_2020b}\DMJ{J'ai change la ref qui etait fausse je pense}
Note that, for the sake of consistency, the geometry of benzene considered here is different from the one of Ref.~\onlinecite{Loos_2020e} which was obtained at a lower level of theory [MP2/6-31G(d)]. \cite{Schreiber_2008}
The MP2, MP3, MP4, CC2, CC3, CC4, CCSD, CCSDT, and CCSDTQ calculations were performed with CFOUR, \cite{Matthews_2020} the CCSD(T) and CR-CC(2,3) calculations were made with GAMESS 2014R1, \cite{gamess} and MP5 calculations were computed with GAUSSIAN 09. \cite{g09}
The MP2, MP3, MP4, CC2, CC3, CC4, CCSD, CCSDT, and CCSDTQ calculations were performed with CFOUR, \cite{Matthews_2020} the CCSD(T) and CR-CC(2,3) calculations were made with GAMESS 2014R1, \cite{gamess} and MP5 calculations were computed with GAUSSIAN 09. \cite{g09} \DMJ{Je pensais que les CCSD(T) etait aussi en Gaussian ? On aurait pu les faire en Cfour aussi note...}
The CIPSI calculations were performed with QUANTUM PACKAGE. \cite{Garniron_2019}
In the current implementation, the selection step and the PT2 correction are computed simultaneously via a hybrid semistochastic algorithm.\cite{Garniron_2017,Garniron_2019} %(which explains the statistical error associated with the PT2 correction in the following).
Here, we employ the renormalized version of the PT2 correction which was recently implemented and tested for a more efficient extrapolation to the FCI limit thanks to a partial resummation of the higher orders of perturbation. \cite{Garniron_2019}
We refer the interested reader to Ref.~\onlinecite{Garniron_2019} where one can find all the details regarding the implementation of the PT2 correction and the CIPSI algorithm.
For all these calculations, we consider Dunning's correlation-consistent double-$\zeta$ basis (cc-pVDZ).
We refer the interested reader to Ref.~\onlinecite{Garniron_2019} \trashDMJ{where one can find all the details regarding the implementation of the PT2 correction and the CIPSI algorithm} \DMJ{for further details.}
\trashDMJ{For all these calculations, we consider} Dunning's correlation-consistent double-$\zeta$ basis (cc-pVDZ) \DMJ{has been applied in all calculations.}
Although the FCI energy has the enjoyable property of being independent of the set of one-electron orbitals used to construct the many-electron Slater determinants, as a truncated CI method, the convergence properties of CIPSI strongly dependent on this orbital choice.
In the present study, we investigate, in particular, the convergence behavior of the CIPSI energy for two sets of orbitals: natural orbitals (NOs) and optimized orbitals (OOs).
@ -611,19 +623,20 @@ Natural orbitals are computed based on this wave function and they are used to p
Successive orbital optimizations are then performed, which consist in minimizing the variational CIPSI energy at each macroiteration up to approximately $2 \times 10^5$ determinants.
When convergence is achieved in terms of orbital optimization, as our production run, we perform a new CIPSI calculation from scratch using this set of optimized orbitals to $8 \times 10^7$ determinants.
Using optimized orbitals has the undeniable advantage to produce, for a given variational energy, more compact CI expansions (see Sec.~\ref{sec:res}).
For the benzene molecule, we also explore the use of localized orbitals (LOs) which are produced with the Boys-Foster localization procedure \cite{Boys_1960} that we apply to the natural orbitals in several orbital windows in order to preserve a strict $\sigma$-$\pi$ separation in the planar systems considered here. \cite{Loos_2020e}
For the benzene molecule, we also \DMJ{explored} the use of localized orbitals (LOs) which are produced with the Boys-Foster localization procedure \cite{Boys_1960} that we apply to the natural orbitals in several orbital windows in order to preserve a strict $\sigma$-$\pi$ separation in the planar systems considered here. \cite{Loos_2020e}
Because they take advantage of the local character of electron correlation, localized orbitals have been shown to provide faster convergence towards the FCI limit compared to natural orbitals. \cite{Angeli_2003,Angeli_2009,BenAmor_2011,Suaud_2017,Chien_2018,Eriksen_2020,Loos_2020e}
As we shall see below, employing optimized orbitals has the advantage to produce an even smoother and faster convergence of the SCI energy toward the FCI limit.
Note that both localized and optimized orbitals do break the spatial symmetry.
Unlike excited-state calculations where it is important to enforce that the wave functions are eigenfunctions of the $\Hat{S}^2$ spin operator, \cite{Chilkuri_2021} the present wave functions do not fulfill this property as we aim for the lowest possible energy of a closed-shell singlet state.
We have found that $\expval*{\Hat{S}^2}$ is, nonetheless, very close to zero for each system.
We have found that $\expval*{\Hat{S}^2}$ is, nonetheless, very close to zero for each system.\DMJ{Tu donnerais une valeur, au moins en SI, pour quand meme avoir une idee ? very close to zero c'est combien de decimale ?}
The present calculations have been performed on the AMD partition of GENCI's Irene supercomputer.
The present \DMJ{CIPSI} calculations have been performed on the AMD partition of GENCI's Irene supercomputer.
Each Irene's AMD node is a dual-socket AMD Rome (EPYC) CPU at 2.60 GHz with 256GiB of RAM, with a total of 64 physical cores per socket.
These nodes are connected via Infiniband HDR100.
In total, the present calculations have required around 3~million core hours.
\DMJ{Ce para me semble hyper technique, mais si c'est important pour la vente, OK}
All the data (geometries, energies, etc) and supplementary material associated with the present manuscript are openly available in Zenodo at \href{http://doi.org/XX.XXXX/zenodo.XXXXXXX}{http://doi.org/XX.XXXX/zenodo.XXXXXXX}.
All the data (geometries, energies, etc) and supplementary material associated with the present manuscript are openly available in Zenodo at \url{http://doi.org/XX.XXXX/zenodo.XXXXXXX}.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\section{Results and discussion}
@ -636,31 +649,31 @@ All the data (geometries, energies, etc) and supplementary material associated w
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
We first study the convergence of the CIPSI energy as a function of the number of determinants.
Our motivation here is to generate FCI-quality reference correlation energies for the twelve cyclic molecules represented in Fig.~\ref{fig:mol} in order to benchmark, in a second time, the performance and convergence properties of various mainstream MP and CC methods (see Sec.~\ref{sec:mpcc_res}).
Our motivation here is to generate FCI-quality reference correlation energies for the twelve cyclic molecules represented in Fig.~\ref{fig:mol} in order to benchmark \trashDMJ{, in a second time,} the performances \trashDMJ{and convergence properties} of various mainstream MP and CC methods (see Sec.~\ref{sec:mpcc_res}).
For the natural and optimized orbital sets, we report, in Fig.~\ref{fig:vsNdet}, the evolution of the variational correlation energy $\Delta \Evar = \Evar - \EHF$ (where $\EHF$ is the HF energy) and its perturbatively corrected value $\Delta \Evar + \EPT$ with respect to the number of determinants $\Ndet$ for each cyclic molecule.
As compared to natural orbitals (solid red lines), one can see that, for a given number of determinants, the use of optimized orbitals greatly lowers $\Delta \Evar$ (solid blue lines).
Adding the perturbative correction $\EPT$ yields similar curves for both sets of orbitals (dashed lines).
Adding the perturbative correction $\EPT$ yields \DMJ{very ? (en tout cas visuellement)} similar curves for both sets of orbitals (dashed lines).
This indicates that, for a given number of determinants, $\EPT$ (which, we recall, provides a qualitative idea to the distance to the FCI limit) is much smaller for optimized orbitals than for natural orbitals.
This is further evidenced in Fig.~\ref{fig:vsEPT2} where we show the behavior of $\Delta \Evar$ as a function of $\EPT$ for both sets of orbitals.
From Fig.~\ref{fig:vsEPT2}, it is clear that, using optimized orbitals, the behavior of $\Delta \Evar$ is much more linear and produces smaller $\EPT$ values, hence facilitating the extrapolation procedure to the FCI limit (see below).
From Fig.~\ref{fig:vsEPT2}, it is clear that \trashDMJ{, using optimized orbitals,} the behavior of $\Delta \Evar$ is much more linear and produces smaller $\EPT$ values \DMJ{when optimized orbitals are selected}, hence facilitating the extrapolation procedure to the FCI limit (see below).
The five-point weighted linear fit using the five largest variational wave functions are also represented (dashed black lines), while the FCI estimate of the correlation energy (solid black line) is reported for reference in Figs.~\ref{fig:vsNdet} and \ref{fig:vsEPT2}.
Figure \ref{fig:BenzenevsNdet} compares the convergence of $\Delta \Evar$ for the natural, localized, and optimized sets of orbitals in the particular case of benzene.
As mentioned in Sec.~\ref{sec:compdet}, although both the localized and optimized orbitals break the spatial symmetry to take advantage of the local nature of electron correlation, the latter set further improve on the use of former set.
Figure \ref{fig:BenzenevsNdet} compares the convergence of $\Delta \Evar$ for \trashDMJ{the} natural, localized, and optimized \trashDMJ{sets of} orbitals \trashDMJ{in the particular case of} \DMJ{for} benzene.
As mentioned in Sec.~\ref{sec:compdet}, although both the localized and optimized orbitals break the spatial symmetry to take advantage of the local nature of electron correlation, the latter set further \DMJ{improves} \trashDMJ{improve} on the use of former set.
More quantitatively, optimized orbitals produce the same variational energy as localized orbitals with, roughly, a ten-fold reduction in the number of determinants.
A similar improvement is observed going from natural to localized orbitals.
According to these observations, all our FCI correlation energy estimates have been produced with the set of optimized orbitals.
According to these observations, all our FCI correlation energy estimates have been produced \DMJ{from/using} \trashDMJ{with} the set of optimized orbitals.
To do so, we have then extrapolated the orbital-optimized variational CIPSI correlation energies to $\EPT = 0$ via a weighted five-point linear fit using the five largest variational wave functions (see Fig.~\ref{fig:vsEPT2}).
To \trashDMJ{do so} \DMJ{this end}, we have \trashDMJ{then} extrapolated the orbital-optimized variational CIPSI correlation energies to $\EPT = 0$ via a weighted five-point linear fit using the five largest variational wave functions (see Fig.~\ref{fig:vsEPT2}).
The fitting weights have been taken as the inverse square of the perturbative corrections.
Our final FCI correlation energy estimates are reported in Tables \ref{tab:Tab5-VDZ} and \ref{tab:Tab6-VDZ} for the five- and six-membered rings, respectively, alongside their corresponding fitting error.
The stability of these estimates are illustrated by the results gathered in Table \ref{tab:fit} where we report, for each system, the extrapolated correlation energies $\Delta \Eextrap$ and their associated fitting errors obtained via weighted linear fits varying the number of fitting points from $3$ to $7$.
The stability of these estimates are illustrated by the results gathered in Table \ref{tab:fit} \trashDMJ{where we report} \DMJ{that lists} \trashDMJ{, for each system,} the extrapolated correlation energies $\Delta \Eextrap$ and their associated fitting errors obtained via weighted linear fits varying the number of fitting points from $3$ to $7$.
Although we cannot provide a mathematically rigorous error bar, the data provided by Table \ref{tab:fit} show that the extrapolation procedure is robust and that our FCI estimates are very likely accurate to a few tenths of a millihartree.
Logically, the FCI estimates for the five-membered rings seem slightly more accurate than for the (larger) six-membered rings.
Note that it is pleasing to see that, although different geometries are considered, our present estimate of the frozen-core correlation energy of the benzene molecule in the cc-pVDZ basis is very close to the one reported in Refs.~\onlinecite{Eriksen_2020,Loos_2020e}.
\trashDMJ{Note that it} \DMJ{It is also} pleasing to see that, although different geometries are considered, our present estimate of the frozen-core correlation energy of the benzene molecule in the cc-pVDZ basis is very close to the one reported in Refs.~\onlinecite{Eriksen_2020,Loos_2020e}.\DMJ{pq ne pas donner des chiffres ici ? Une diff de xxx only ???}
Table \ref{tab:fit} does report extrapolated correlation energies and fitting errors for both natural and optimized orbitals.
Again, the superiority of the latter set is clear as the variation in extrapolated values and fitting error is much larger with the natural set.
Again, the superiority of the latter set is clear as \DMJ{both} the variation in extrapolated values and \DMJ{the} fitting error \trashDMJ{is} \DMJ{are} much larger with the natural set.
Taking cyclopentadiene as an example, the extrapolated values vary by almost \SI{1}{\milli\hartree} with natural orbitals and less than \SI{0.1}{\milli\hartree} with the optimized set.
The fitting errors follow the same trend.
@ -672,42 +685,44 @@ The fitting errors follow the same trend.
Using the CIPSI estimates of the FCI correlation energy produced in Sec.~\ref{sec:cipsi_res}, we now study the performance and convergence properties of three series of methods: i) MP2, MP3, MP4, and MP5, ii) CC2, CC3, and CC4, and iii) CCSD, CCSDT, and CCSDTQ.
Additionally, we also report CCSD(T) and CR-CC(2,3) correlation energies.
All these data are reported in Tables \ref{tab:Tab5-VDZ} and \ref{tab:Tab6-VDZ} for the five- and six-membered rings, respectively.
In Fig.~\ref{fig:MPCC}, we show, for each molecule, the convergence of the correlation energy for each series of methods as a function of the computational cost of the corresponding method.
The FCI correlation energy estimate is represented as a black line for reference.
Key statistical quantities [mean absolute error (MAE), mean signed error (MSE), and minimum (Min) and maximum (Max) absolute errors with respect to the FCI reference values] are also reported in Table \ref{tab:stats} for each method as well as their formal computational scaling.
\trashDMJ{All these} \DMJ{The raw} data are reported in Tables \ref{tab:Tab5-VDZ} and \ref{tab:Tab6-VDZ} for the five- and six-membered rings, respectively.
In Fig.~\ref{fig:MPCC}, we show, for each molecule, the convergence of the correlation energy for each series of methods as a function of the \DMJ{formal} computational \trashDMJ{cost} \DMJ{scaling} of the corresponding method.
\trashDMJ{The FCI correlation energy estimate is represented as a black line for reference.} \DMJ{pas utile si dans la caption quand meme ?}
\trashDMJ{Key} \DMJ{Selected} statistical quantities [mean absolute error (MAE), mean signed error (MSE), \trashDMJ{and} minimum (Min) and maximum (Max) absolute errors with respect to the FCI reference values] are also reported in Table \ref{tab:stats} for each method as well as their formal computational scaling. \DMJ{Tu dis absolute min et max, mais sauf erreur, toutes les valeurs sont tjrs trop petites en valeurs absolues ? C'est d'ailleurs un element que je dirais, car vu les methodes utilises c'etait pas garanti, mais cela l'est quand meme ? Une exception MP4 du s-tetrazine ?}
First, we investigate the ``complete'' and well-established series of methods CCSD, CCSDT, and CCSDTQ.
Unfortunately, CC with singles, doubles, triples, quadruples, and pentuples (CCSDTQP) calculations are out of reach here. \cite{Hirata_2000,Kallay_2001}
As expected for the present set of weakly correlated systems, going from CCSD to CCSDTQ, one improves systematically and quickly the correlation energies with MAEs of $39.4$, $4.5$, \SI{1.8}{\milli\hartree} for CCSD, CCSDT, and CCSDTQ, respectively.
As usually observed, CCSD(T) (MAE of \SI{4.5}{\milli\hartree}) provides similar correlation energies than the more expensive CCSDT method by computing perturbatively (instead of iteratively) the triple excitations, while CCSD(T) and CR-CC(2,3) perform equally well.
Unfortunately, CC with singles, doubles, triples, quadruples, and pentuples (CCSDTQP) calculations are out of \DMJ{computational} reach here. \cite{Hirata_2000,Kallay_2001}
As expected for the present set of weakly correlated systems, going from CCSD to CCSDTQ, one \trashDMJ{improves} systematically and quickly \DMJ{improves} the correlation energies with \DMJ{respective} MAEs of $39.4$, $4.5$, \SI{1.8}{\milli\hartree} for CCSD, CCSDT, and CCSDTQ\trashDMJ{, respectively}.
As usually observed, CCSD(T) (MAE of \SI{4.5}{\milli\hartree}) provides similar correlation energies than the more expensive CCSDT method by computing perturbatively (instead of iteratively) the triple excitations, while CCSD(T) and CR-CC(2,3) \trashDMJ{perform} \DMJ{performs} equally well.
Second, let us look into the series of MP approximations which is known, as mentioned in Sec.~\ref{sec:intro}, to potentially exhibit ``surprising'' behaviors depending on the type of correlation at play.\cite{Laidig_1985,Knowles_1985,Handy_1985,Gill_1986,Laidig_1987,Nobes_1987,Gill_1988,Gill_1988a,Lepetit_1988,Malrieu_2003}
\DMJ{Pq passer par MP, et pas d'abord les autres CC ?}
Second, let us look into the \trashDMJ{series of MP approximations } \DMJ{MP series} which is known, as mentioned in Sec.~\ref{sec:intro}, to potentially exhibit ``surprising'' behaviors depending on the type of correlation at play.\cite{Laidig_1985,Knowles_1985,Handy_1985,Gill_1986,Laidig_1987,Nobes_1987,Gill_1988,Gill_1988a,Lepetit_1988,Malrieu_2003}
(See Ref.~\onlinecite{Marie_2021a} for a detailed discussion).
For each system, the MP series decreases monotonically up to MP4 but raises quite significantly when one takes into account the fifth-order correction.
We note that the MP4 correlation energy is always quite accurate (MAE of \SI{2.1}{\milli\hartree}) and is only a few millihartree higher than the FCI value (except in the case of s-tetrazine where the MP4 number is very slightly below the reference value): MP5 (MAE of \SI{9.4}{\milli\hartree}) is thus systematically worse than MP4 for these weakly-correlated systems.
Importantly here, one notices that MP4 [which scales as $\order*{N^7}$] is systematically on par with the more expensive $\order*{N^{10}}$ CCSDTQ method which exhibits a slightly smaller MAE of \SI{1.8}{\milli\hartree}.
Importantly here, one notices that MP4 [which scales as $\order*{N^7}$] is systematically on par with the \DMJ{much} more expensive $\order*{N^{10}}$ CCSDTQ method which exhibits a slightly smaller MAE of \SI{1.8}{\milli\hartree}.
Third, we investigate the approximate CC series of methods CC2, CC3, and CC4.
Third, we investigate the \trashDMJ{approximate} \DMJ{response} CC series of methods CC2, CC3, and CC4.
As observed in our recent study on excitation energies, \cite{Loos_2021} CC4, which returns a MAE of \SI{1.5}{\milli\hartree}, is an outstanding approximation to its CCSDTQ parent and is, in the present case, even slightly more accurate in terms of mean errors as well as maximum and minimum absolute errors.
Moreover, we observe that CC3 (MAE of \SI{2.7}{\milli\hartree}) and CC4 provide correlation energies that only deviate by one or two millihartree, showing that the iterative CC3 method is particularly effective for ground-state energetics and outperforms both the perturbative CCSD(T) and iterative CCSDT models.
As a final remark, we would like to mention that even if the two families of CC methods studied here are known to be non-variational (see Sec.~\ref{sec:intro}), for the present set of weakly-correlated molecular systems, they never produce a lower energy than the FCI estimate as illustrated by the systematic equality between MAEs and MSEs.
Moreover, we observe that CC3 \trashDMJ{(MAE of \SI{2.7}{\milli\hartree})} \trashDMJ{and CC4 provide} \DMJ{provides very accurate} correlation energies \DMJ{with a MAE of \SI{2.7}{\milli\hartree}} \trashDMJ{that only deviate by one or two millihartree,} showing that \trashDMJ{the iterative CC3} \DMJ{this} method is particularly effective for ground-state energetics and outperforms both the perturbative CCSD(T) and iterative CCSDT models.
As a final remark, we would like to mention that even if the two families of CC methods studied here are known to be non-variational (see Sec.~\ref{sec:intro}), for the present set of weakly-correlated molecular systems, they never produce a lower energy than the FCI estimate as illustrated by the systematic equality between MAEs and MSEs.\DMJ{OK, tu le dis ici, je l'aurais dit au-dessus, mais OK}
%%%%%%%%%%%%%%%%%%%%%%%%%
\section{Conclusion}
\label{sec:ccl}
%%%%%%%%%%%%%%%%%%%%%%%%%
Using the SCI algorithm named \textit{Configuration Interaction using a Perturbative Selection made Iteratively} (CIPSI), we have produced FCI-quality frozen-core correlation energies for twelve cyclic molecules (see Fig.~\ref{fig:mol}) in the correlation-consistent double-$\zeta$ Dunning basis set (cc-pVDZ).
Using \trashDMJ{the} \DMJ{a} SCI algorithm named \textit{Configuration Interaction using a Perturbative Selection made Iteratively} (CIPSI), we have produced FCI-quality frozen-core correlation energies for twelve cyclic molecules (see Fig.~\ref{fig:mol}) in the correlation-consistent double-$\zeta$ Dunning basis set (cc-pVDZ).
These estimates, which are likely accurate to a few tenths of a millihartree, have been obtained by extrapolating CIPSI energies to the FCI limit based on a set of orbitals obtained by minimizing the CIPSI variational energy.
Compared to natural orbitals, we have shown that, by using energetically optimized orbitals, one can reduce the size of the variational space by one order of magnitude for the same variational energy.
\trashDMJ{Compared to natural orbitals, we have shown that, by} Using energetically optimized orbitals, one can reduce the size of the variational space by one order of magnitude for the same variational energy \DMJ{as compared
to natural orbitals.}
Thanks to these reference FCI energies, we have then benchmarked three families of popular electronic structure methods: i) the MP perturbation series up to fifth-order (MP2, MP3, MP4, and MP5), ii) the approximate CC series CC2, CC3, and CC4, and iii) the ``complete'' CC series CCSD, CCSDT, and CCSDTQ.
Our results have shown that, with a $\order*{N^7}$ scaling, MP4 provides an interesting accuracy/cost ratio for this particular set of weakly correlated systems, while MP5 systematically worsen the perturbative estimates of the correlation energy.
We have evidenced that CC3 (where the triples are computed iteratively) also outperforms the perturbative-triples CCSD(T) method with the same $\order*{N^7}$ scaling, its completely renormalized version CR-CC(2,3), but also its more expensive parent, CCSDT.
A similar trend is observed for the methods including quadruple excitations, where the $\order*{N^9}$ CC4 model has been shown to be more accurate than CCSDTQ [which scales as $\order*{N^{10}}$].
Of course, the present trends are only valid for this particular class of (weakly-correlated) systems and it would be desirable to provide more variety in terms of systems in the future by including more challenging systems such as, for example, transition metal compounds.
Some work along this line is currently being done.
\trashDMJ{Our results have shown that,} With a $\order*{N^7}$ scaling, MP4 provides an interesting accuracy/cost ratio for this particular set of weakly correlated systems, while MP5 systematically worsen the perturbative estimates of the correlation energy.
\trashDMJ{We have evidenced that} \DMJ{In addition,} CC3 (where the triples are computed iteratively) \trashDMJ{also} outperforms the perturbative-triples CCSD(T) method with the same $\order*{N^7}$ scaling, its completely renormalized version CR-CC(2,3), \trashDMJ{but also} \DMJ{as well as} its more expensive parent, CCSDT.
A similar trend is observed for the methods including quadruple excitations, where the $\order*{N^9}$ CC4 model has been shown to be \DMJ{slightly} more accurate than CCSDTQ [which scales as $\order*{N^{10}}$], \DMJ{both methods
providing correlation energies within 2 \milli\hartree of the FCI limit.}
Of course, the present trends are only valid for this particular class of (weakly-correlated) systems and it would be desirable to \trashDMJ{provide more} \DMJ{to have a broader} variety \trashDMJ{in terms }of systems in the future by including more challenging systems such as, for example, transition metal compounds.
Some work along this line is currently being \trashDMJ{done} \DMJ{performed}.
As perspectives, we are currently investigating the performance of the present approach for excited states in order to expand the QUEST database of vertical excitation energies. \cite{Veril_2021}
We hope to report on this in the near future.
@ -715,7 +730,7 @@ The compression of the variational space brought by optimized orbitals could be
%%%%%%%%%%%%%%%%%%%%%%%%%
\begin{acknowledgements}
This work was performed using HPC resources from GENCI-TGCC (2021-gen1738) and from CALMIP (Toulouse) under allocation 2021-18005, and was also supported by the European Centre of Excellence in Exascale Computing TREX --- Targeting Real Chemical Accuracy at the Exascale. This project has received funding from the European Union's Horizon 2020 --- Research and Innovation program --- under grant agreement no.~952165.
This work was performed using HPC resources from GENCI-TGCC (2021-gen1738)\DMJ{, from the CCIPL computational center installed in Nantes,} and from CALMIP (Toulouse) under allocation 2021-18005, and was also supported by the European Centre of Excellence in Exascale Computing TREX --- Targeting Real Chemical Accuracy at the Exascale. This project has received funding from the European Union's Horizon 2020 --- Research and Innovation program --- under grant agreement no.~952165.
This project has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (Grant agreement No.~863481).
\end{acknowledgements}
%%%%%%%%%%%%%%%%%%%%%%%%%
@ -723,7 +738,7 @@ This project has received funding from the European Research Council (ERC) under
%%%%%%%%%%%%%%%%%%%%%%%%%
\section*{Data availability statement}
%%%%%%%%%%%%%%%%%%%%%%%%%
The data that support the findings of this study are openly available in Zenodo at \href{http://doi.org/XX.XXXX/zenodo.XXXXXXX}{http://doi.org/XX.XXXX/zenodo.XXXXXXX}.
The data that support the findings of this study are openly available in Zenodo at \url{http://doi.org/XX.XXXX/zenodo.XXXXXXX}.
%%%%%%%%%%%%%%%%%%%%%%%%%
\bibliography{Ec}

652
output/benzene.nofci3.out Normal file
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@ -0,0 +1,652 @@
Master : irene4320
Slaves : irene4329,irene4334,irene4328,irene4343,irene4325,irene4333,irene4341,irene4342,irene4336,irene4322,irene4324,irene4338,irene4326,irene4337,irene4335,irene4323,irene4344,irene4332,irene4339
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Warning:
Two-electron integrals were not saved to disk in a previous run.
If the 4-index transformation takes time, you may consider
killing this job and running
qp_run four_idx_transform benzene
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 29/07/2021 16:02:38
===============
Quantum Package
===============
Git Commit: Merge branch 'master' into dev
Git Date : Sat Jun 19 00:36:08 2021 +0200
Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
EZFIO Dir : benzene
Task server running : tcp://10.131.1.179:41279
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.015137 GB ] [ VIRT MEM : 0.202271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000272 s ] [ CPU TIME: 0.045131 s ] <<<<< ..
* mo_label Natural
* Number of determinants 83886080
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.018497 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.037620 s ] [ CPU TIME: 0.559440 s ] <<<<< ..
* mo_num 114
* N_int 2
* Dimension of the psi arrays 83886080
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.018497 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.039919 s ] [ CPU TIME: 0.854960 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.018497 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.040737 s ] [ CPU TIME: 0.959808 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.018497 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.042620 s ] [ CPU TIME: 1.199645 s ] <<<<< ..
Read mo_coef
Starting slaves
Read psi_det
Read psi_coef 83886080 1
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 6.271111 GB ] [ VIRT MEM : 14.897461 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 433.960131 s ] [ CPU TIME: 4345.819533 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 6.271111 GB ] [ VIRT MEM : 14.897461 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 433.960852 s ] [ CPU TIME: 4345.819827 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.271111 GB ] [ VIRT MEM : 14.897461 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 433.961501 s ] [ CPU TIME: 4345.820065 s ] <<<<< ..
Read n_states_diag
* Number of unique alpha determinants 2350502
* Number of unique beta determinants 2350645
MO map initialized: 21487290
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 18.778072 GB ] [ VIRT MEM : 32.422977 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.193264 s ] [ CPU TIME: 8449.448890 s ] <<<<< ..
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 18.778072 GB ] [ VIRT MEM : 32.422977 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.194144 s ] [ CPU TIME: 8449.565167 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 18.780029 GB ] [ VIRT MEM : 32.422977 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.198487 s ] [ CPU TIME: 8450.119022 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 18.780029 GB ] [ VIRT MEM : 32.422977 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.210779 s ] [ CPU TIME: 8451.681033 s ] <<<<< ..
AO map initialized : 26357430
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 18.780090 GB ] [ VIRT MEM : 32.422977 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.216688 s ] [ CPU TIME: 8452.422222 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 18.780090 GB ] [ VIRT MEM : 32.422993 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.217422 s ] [ CPU TIME: 8452.515428 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 18.780140 GB ] [ VIRT MEM : 32.422993 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.221427 s ] [ CPU TIME: 8453.003407 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 18.780140 GB ] [ VIRT MEM : 32.422993 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.222321 s ] [ CPU TIME: 8453.117277 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 18.780148 GB ] [ VIRT MEM : 32.422993 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.227952 s ] [ CPU TIME: 8453.780525 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 18.780148 GB ] [ VIRT MEM : 32.422993 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.233000 s ] [ CPU TIME: 8454.365025 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 18.780148 GB ] [ VIRT MEM : 32.423000 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.234177 s ] [ CPU TIME: 8454.514338 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 18.780231 GB ] [ VIRT MEM : 32.423000 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.238026 s ] [ CPU TIME: 8454.992657 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 18.788326 GB ] [ VIRT MEM : 32.602840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.364533 s ] [ CPU TIME: 8466.405936 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 18.788521 GB ] [ VIRT MEM : 32.602840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.367457 s ] [ CPU TIME: 8466.780475 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 18.788620 GB ] [ VIRT MEM : 32.602840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.373574 s ] [ CPU TIME: 8467.559235 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 18.788620 GB ] [ VIRT MEM : 32.602840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.378029 s ] [ CPU TIME: 8468.125603 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.788631 GB ] [ VIRT MEM : 32.602840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.381369 s ] [ CPU TIME: 8468.550781 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.392503 0.000000
C 6.000000 -1.205943 0.696252 0.000000
C 6.000000 -1.205943 -0.696252 0.000000
C 6.000000 0.000000 -1.392503 0.000000
C 6.000000 1.205943 -0.696252 0.000000
C 6.000000 1.205943 0.696252 0.000000
H 1.000000 -2.141717 1.236521 0.000000
H 1.000000 -2.141717 -1.236521 0.000000
H 1.000000 0.000000 -2.473042 0.000000
H 1.000000 2.141717 -1.236521 0.000000
H 1.000000 2.141717 1.236521 0.000000
H 1.000000 0.000000 2.473042 0.000000
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0805 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 162.047611236572 MB
Number of AO integrals : 13766439
cpu time : 498.767426000000 s
wall time : 4.24231314659119 s ( x 117.569686339815 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 18.959213 GB ] [ VIRT MEM : 32.817886 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 531.454667 s ] [ CPU TIME: 8950.492801 s ] <<<<< ..
Buffers : 51.06487 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 20.299137 GB ] [ VIRT MEM : 37.384212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 531.545283 s ] [ CPU TIME: 8960.495999 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 20.299137 GB ] [ VIRT MEM : 37.384212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 531.546249 s ] [ CPU TIME: 8960.623169 s ] <<<<< ..
9.166667 % in 3.33202505111694 s 172.247936248779 MB
Molecular integrals provided:
Size of MO map 172.584774017334 MB
Number of MO integrals: 11321099
cpu time : 419.806519000002 s
wall time : 3.82104802131653 s ( x 109.866852407513 )
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 20.596859 GB ] [ VIRT MEM : 35.060711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 535.527470 s ] [ CPU TIME: 9401.998225 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 20.596859 GB ] [ VIRT MEM : 35.060711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 535.528366 s ] [ CPU TIME: 9402.103673 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 20.596859 GB ] [ VIRT MEM : 35.060711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 535.539640 s ] [ CPU TIME: 9403.378918 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 20.603706 GB ] [ VIRT MEM : 35.116196 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 535.700162 s ] [ CPU TIME: 9423.626695 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 20.603706 GB ] [ VIRT MEM : 35.116196 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 535.701035 s ] [ CPU TIME: 9423.740413 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 20.604080 GB ] [ VIRT MEM : 35.116196 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 535.756555 s ] [ CPU TIME: 9430.847128 s ] <<<<< ..
Providing the one-electron integrals
* Target number of threads for <Psi|H|Psi> 128
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 20.122345 GB ] [ VIRT MEM : 29.688679 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2337.986870 s ] [ CPU TIME: 12156.605303 s ] <<<<< ..
* Number of determinants 83886080
Read psi_det
Read psi_coef 83886080 1
* Number of unique alpha determinants 2350502
* Number of unique beta determinants 2350645
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 22.662735 GB ] [ VIRT MEM : 32.192986 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4059.181489 s ] [ CPU TIME: 18738.325003 s ] <<<<< ..
.. >>>>> [ RES MEM : 22.662735 GB ] [ VIRT MEM : 32.192986 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4059.181667 s ] [ CPU TIME: 18738.325151 s ] <<<<< ..
* Nuclear repulsion energy 203.8798184649945
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 22.662899 GB ] [ VIRT MEM : 32.192986 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4059.201372 s ] [ CPU TIME: 18738.325926 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 22.662899 GB ] [ VIRT MEM : 32.192986 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4059.214744 s ] [ CPU TIME: 18738.326275 s ] <<<<< ..
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 22.662899 GB ] [ VIRT MEM : 32.193020 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4059.226724 s ] [ CPU TIME: 18738.326702 s ] <<<<< ..
.. >>>>> [ RES MEM : 27.351559 GB ] [ VIRT MEM : 36.882980 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4063.029782 s ] [ CPU TIME: 18766.562433 s ] <<<<< ..
* Number of generators 83885979
* Target maximum memory (GB) 240
* Number of comb teeth 100
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 30.789135 GB ] [ VIRT MEM : 40.321957 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4064.958917 s ] [ CPU TIME: 18768.477308 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 31.414330 GB ] [ VIRT MEM : 40.947449 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4065.687253 s ] [ CPU TIME: 18861.626793 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 31.414330 GB ] [ VIRT MEM : 40.947449 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4065.727567 s ] [ CPU TIME: 18866.749442 s ] <<<<< ..
.. >>>>> [ RES MEM : 31.414330 GB ] [ VIRT MEM : 40.947449 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4065.727821 s ] [ CPU TIME: 18866.784135 s ] <<<<< ..
* Number of selectors 83885979
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 42.664623 GB ] [ VIRT MEM : 52.198940 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4070.737331 s ] [ CPU TIME: 18888.350166 s ] <<<<< ..
* Number of core MOs 6
* pt2_n_tasks_max 870
* Target number of threads for PT2 64
* PT2 Energy denominator -231.4895438169625
.. >>>>> [ RES MEM : 44.246120 GB ] [ VIRT MEM : 53.765190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4138.336455 s ] [ CPU TIME: 27021.134947 s ] <<<<< ..
* Number of generators 83885979
* Number of comb teeth 100
.. >>>>> [ RES MEM : 44.246120 GB ] [ VIRT MEM : 53.765190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4140.040071 s ] [ CPU TIME: 27022.838518 s ] <<<<< ..
* Number of selectors 83885979
* pt2_n_tasks_max 870
* Number of tasks 85514545
* Number of fragmented tasks 30350
* Number of threads for PT2 64
* Memory (Gb) 39.30706754822284
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
* Number of active MOs 108
Active MOs:
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
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 53.206364 GB ] [ VIRT MEM : 81.950478 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4388.053579 s ] [ CPU TIME: 34412.802674 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 80.495327 GB ] [ VIRT MEM : 97.476734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4400.543676 s ] [ CPU TIME: 35106.088398 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 80.504391 GB ] [ VIRT MEM : 97.476734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4400.546366 s ] [ CPU TIME: 35106.246534 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 80.511944 GB ] [ VIRT MEM : 97.476734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4400.548710 s ] [ CPU TIME: 35106.382791 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 80.520756 GB ] [ VIRT MEM : 97.476734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4400.551385 s ] [ CPU TIME: 35106.539213 s ] <<<<< ..
3 -231.567627 0.181E-02 0.508690 0.121E-01 0.012503 0.249E-03 466.7031
4 -231.567963 0.127E-02 0.507530 0.821E-02 0.012633 0.220E-03 525.6837
5 -231.567380 0.113E-02 0.502690 0.801E-02 0.012563 0.182E-03 609.1141
6 -231.565787 0.191E-02 0.492132 0.129E-01 0.012311 0.303E-03 705.5790
7 -231.565135 0.174E-02 0.489410 0.111E-01 0.012170 0.294E-03 741.2877
8 -231.564881 0.152E-02 0.487991 0.969E-02 0.012133 0.255E-03 807.1812
9 -231.564468 0.140E-02 0.485043 0.903E-02 0.012070 0.234E-03 900.0032
10 -231.564579 0.125E-02 0.485297 0.806E-02 0.012096 0.210E-03 904.9214
11 -231.565047 0.123E-02 0.487915 0.775E-02 0.012175 0.206E-03 936.8099
12 -231.565332 0.115E-02 0.490421 0.752E-02 0.012210 0.190E-03 998.0087
13 -231.565949 0.123E-02 0.494931 0.830E-02 0.012298 0.196E-03 1029.4121
14 -231.565841 0.114E-02 0.493509 0.781E-02 0.012295 0.182E-03 1106.0203
15 -231.565535 0.111E-02 0.491177 0.763E-02 0.012251 0.175E-03 1151.4816
17 -231.565204 0.129E-02 0.488524 0.864E-02 0.012207 0.205E-03 1188.1510
18 -231.565362 0.122E-02 0.489828 0.825E-02 0.012223 0.193E-03 1241.9327
19 -231.565622 0.119E-02 0.491796 0.804E-02 0.012258 0.186E-03 1310.1008
20 -231.565981 0.118E-02 0.494021 0.796E-02 0.012316 0.186E-03 1349.7075
21 -231.565889 0.113E-02 0.493701 0.758E-02 0.012293 0.178E-03 1364.5932
22 -231.565815 0.108E-02 0.493230 0.723E-02 0.012283 0.170E-03 1414.7991
23 -231.565427 0.110E-02 0.490693 0.737E-02 0.012224 0.173E-03 1468.3463
24 -231.565428 0.105E-02 0.490637 0.706E-02 0.012226 0.165E-03 1518.0620
25 -231.565277 0.102E-02 0.489967 0.680E-02 0.012196 0.161E-03 1519.2684
26 -231.564940 0.104E-02 0.487580 0.696E-02 0.012147 0.163E-03 1542.4030
27 -231.564916 0.999E-03 0.487705 0.670E-02 0.012135 0.157E-03 1607.4152
28 -231.564787 0.970E-03 0.486724 0.652E-02 0.012119 0.152E-03 1643.6614
29 -231.564581 0.959E-03 0.485331 0.644E-02 0.012086 0.150E-03 1707.7729
30 -231.564403 0.943E-03 0.484314 0.631E-02 0.012051 0.149E-03 1752.4317
31 -231.564372 0.913E-03 0.484007 0.611E-02 0.012048 0.144E-03 1786.9643
32 -231.564319 0.885E-03 0.483210 0.597E-02 0.012052 0.140E-03 1824.4636
33 -231.564415 0.862E-03 0.483608 0.579E-02 0.012073 0.137E-03 1843.2171
34 -231.564275 0.848E-03 0.482976 0.565E-02 0.012045 0.136E-03 1883.8909
35 -231.564084 0.846E-03 0.481578 0.567E-02 0.012020 0.135E-03 1901.7676
36 -231.563986 0.828E-03 0.480881 0.555E-02 0.012004 0.132E-03 1917.1676
37 -231.564115 0.815E-03 0.481756 0.547E-02 0.012024 0.129E-03 1928.3162
38 -231.564151 0.794E-03 0.482083 0.533E-02 0.012028 0.126E-03 1959.3909
39 -231.564121 0.774E-03 0.482077 0.519E-02 0.012018 0.123E-03 2010.5736
40 -231.563978 0.768E-03 0.481130 0.515E-02 0.011995 0.122E-03 2024.4507
41 -231.564048 0.752E-03 0.481878 0.508E-02 0.011999 0.119E-03 2057.9391
42 -231.563956 0.740E-03 0.481182 0.500E-02 0.011986 0.117E-03 2120.7695
43 -231.563778 0.744E-03 0.480377 0.495E-02 0.011950 0.120E-03 2145.7429
44 -231.563772 0.727E-03 0.480522 0.484E-02 0.011944 0.117E-03 2170.6119
45 -231.563956 0.734E-03 0.481775 0.489E-02 0.011971 0.118E-03 2174.5940
46 -231.564014 0.720E-03 0.482254 0.481E-02 0.011979 0.116E-03 2203.6825
47 -231.563895 0.714E-03 0.481721 0.473E-02 0.011955 0.116E-03 2227.4206
48 -231.563901 0.699E-03 0.481535 0.464E-02 0.011961 0.113E-03 2240.7510
49 -231.563942 0.686E-03 0.481807 0.455E-02 0.011969 0.111E-03 2277.9751
50 -231.564119 0.695E-03 0.482804 0.457E-02 0.011999 0.113E-03 2305.0304
51 -231.564212 0.688E-03 0.483172 0.449E-02 0.012020 0.113E-03 2330.4276
52 -231.564082 0.687E-03 0.482304 0.449E-02 0.012000 0.112E-03 2344.2177
53 -231.564090 0.673E-03 0.482237 0.441E-02 0.012004 0.110E-03 2354.2326
54 -231.564246 0.678E-03 0.483084 0.440E-02 0.012033 0.112E-03 2400.1030
56 -231.564104 0.662E-03 0.482119 0.430E-02 0.012011 0.109E-03 2416.6783
58 -231.564151 0.642E-03 0.482447 0.417E-02 0.012018 0.106E-03 2443.4000
59 -231.564048 0.640E-03 0.481805 0.414E-02 0.012001 0.106E-03 2444.8313
60 -231.563950 0.637E-03 0.481055 0.414E-02 0.011988 0.105E-03 2461.1930
61 -231.563819 0.640E-03 0.480287 0.415E-02 0.011965 0.106E-03 2474.5653
62 -231.563766 0.632E-03 0.479758 0.411E-02 0.011961 0.104E-03 2494.0099
63 -231.563715 0.624E-03 0.479495 0.406E-02 0.011951 0.103E-03 2524.1732
64 -231.563527 0.642E-03 0.478320 0.416E-02 0.011920 0.106E-03 2525.2356
66 -231.563512 0.623E-03 0.478505 0.404E-02 0.011911 0.103E-03 2528.7537
67 -231.563494 0.614E-03 0.478482 0.398E-02 0.011907 0.101E-03 2562.5631
68 -231.563425 0.608E-03 0.478162 0.393E-02 0.011893 0.101E-03 2572.7520
69 -231.563448 0.600E-03 0.478522 0.389E-02 0.011892 0.994E-04 2577.7738
70 -231.563471 0.592E-03 0.478664 0.384E-02 0.011896 0.981E-04 2601.1637
71 -231.563426 0.585E-03 0.478274 0.380E-02 0.011893 0.967E-04 2614.0589
72 -231.563507 0.582E-03 0.478818 0.379E-02 0.011905 0.961E-04 2631.2666
74 -231.563440 0.569E-03 0.478371 0.370E-02 0.011894 0.940E-04 2675.6907
76 -231.563466 0.556E-03 0.478606 0.361E-02 0.011897 0.920E-04 2687.0501
77 -231.563415 0.551E-03 0.478269 0.358E-02 0.011889 0.911E-04 2722.9250
79 -231.563453 0.538E-03 0.478380 0.350E-02 0.011899 0.890E-04 2726.7068
80 -231.563563 0.542E-03 0.478990 0.351E-02 0.011919 0.902E-04 2758.2351
81 -231.563446 0.549E-03 0.478228 0.355E-02 0.011900 0.911E-04 2762.8675
82 -231.563479 0.543E-03 0.478445 0.351E-02 0.011904 0.901E-04 2808.7514
84 -231.563559 0.540E-03 0.478979 0.349E-02 0.011916 0.895E-04 2834.9220
86 -231.563722 0.542E-03 0.479924 0.348E-02 0.011945 0.901E-04 2847.6701
87 -231.563707 0.536E-03 0.479845 0.344E-02 0.011942 0.891E-04 2879.9353
89 -231.563682 0.524E-03 0.479913 0.337E-02 0.011932 0.874E-04 2884.8280
90 -231.563853 0.546E-03 0.481067 0.352E-02 0.011958 0.902E-04 2895.3039
91 -231.563871 0.540E-03 0.481215 0.349E-02 0.011959 0.892E-04 2919.4128
92 -231.563908 0.536E-03 0.481419 0.346E-02 0.011966 0.885E-04 2928.6707
93 -231.563887 0.531E-03 0.481325 0.342E-02 0.011962 0.877E-04 2946.0281
94 -231.563829 0.528E-03 0.480942 0.341E-02 0.011952 0.873E-04 2950.9736
95 -231.563733 0.531E-03 0.480404 0.341E-02 0.011935 0.881E-04 2968.8865
97 -231.563837 0.543E-03 0.481116 0.349E-02 0.011950 0.897E-04 2996.0110
100 -231.563776 0.532E-03 0.480847 0.343E-02 0.011938 0.878E-04 3016.0638
101 -231.563720 0.530E-03 0.480524 0.341E-02 0.011929 0.874E-04 3021.2568
103 -231.563648 0.524E-03 0.480087 0.337E-02 0.011916 0.865E-04 3066.4268
104 -231.563723 0.525E-03 0.480500 0.337E-02 0.011929 0.868E-04 3079.6982
105 -231.563755 0.521E-03 0.480598 0.334E-02 0.011937 0.863E-04 3103.2650
107 -231.563873 0.518E-03 0.481260 0.331E-02 0.011960 0.863E-04 3110.2759
108 -231.563902 0.514E-03 0.481376 0.328E-02 0.011966 0.857E-04 3113.4393
110 -231.563806 0.521E-03 0.480693 0.332E-02 0.011952 0.865E-04 3130.1181
111 -231.563748 0.519E-03 0.480371 0.331E-02 0.011942 0.864E-04 3153.6749
113 -231.563758 0.511E-03 0.480357 0.326E-02 0.011945 0.849E-04 3177.2794
115 -231.563738 0.505E-03 0.480369 0.323E-02 0.011939 0.838E-04 3185.7859
116 -231.563745 0.500E-03 0.480391 0.320E-02 0.011941 0.831E-04 3189.6265
117 -231.563700 0.498E-03 0.480164 0.318E-02 0.011932 0.828E-04 3220.3502
120 -231.563661 0.490E-03 0.479962 0.312E-02 0.011925 0.816E-04 3239.3391
121 -231.563830 0.514E-03 0.480852 0.322E-02 0.011957 0.870E-04 3251.0624
122 -231.563787 0.512E-03 0.480525 0.321E-02 0.011951 0.864E-04 3252.7263
123 -231.563750 0.509E-03 0.480307 0.319E-02 0.011945 0.860E-04 3271.7681
124 -231.563740 0.505E-03 0.480223 0.317E-02 0.011944 0.853E-04 3308.8324
125 -231.563657 0.508E-03 0.479657 0.319E-02 0.011931 0.855E-04 3332.9351
126 -231.563736 0.510E-03 0.480063 0.319E-02 0.011946 0.861E-04 3336.9876
127 -231.563665 0.511E-03 0.479595 0.320E-02 0.011935 0.862E-04 3356.8856
129 -231.563550 0.510E-03 0.478735 0.322E-02 0.011920 0.856E-04 3374.4533
132 -231.563647 0.513E-03 0.479336 0.323E-02 0.011937 0.860E-04 3394.0691
133 -231.563615 0.511E-03 0.479158 0.321E-02 0.011931 0.856E-04 3404.2348
135 -231.563691 0.508E-03 0.479524 0.319E-02 0.011946 0.853E-04 3410.0129
136 -231.563658 0.505E-03 0.479266 0.317E-02 0.011942 0.848E-04 3435.2917
137 -231.563625 0.502E-03 0.479028 0.316E-02 0.011937 0.843E-04 3447.6474
138 -231.563620 0.499E-03 0.479083 0.314E-02 0.011934 0.837E-04 3455.8802
139 -231.563582 0.497E-03 0.478937 0.312E-02 0.011926 0.836E-04 3459.2795
140 -231.563525 0.497E-03 0.478597 0.312E-02 0.011915 0.836E-04 3473.9312
142 -231.563487 0.493E-03 0.478327 0.310E-02 0.011910 0.828E-04 3493.7106
143 -231.563514 0.490E-03 0.478440 0.308E-02 0.011915 0.824E-04 3501.3529
144 -231.563551 0.488E-03 0.478677 0.306E-02 0.011921 0.820E-04 3511.7079
146 -231.563514 0.482E-03 0.478493 0.302E-02 0.011914 0.811E-04 3531.2697
147 -231.563514 0.479E-03 0.478542 0.300E-02 0.011913 0.805E-04 3541.9387
148 -231.563496 0.476E-03 0.478493 0.298E-02 0.011908 0.801E-04 3544.6559
149 -231.563458 0.474E-03 0.478277 0.297E-02 0.011902 0.798E-04 3560.2610
150 -231.563470 0.471E-03 0.478371 0.295E-02 0.011903 0.793E-04 3564.5341
151 -231.563438 0.469E-03 0.478177 0.294E-02 0.011898 0.790E-04 3590.8665
152 -231.563506 0.471E-03 0.478651 0.296E-02 0.011907 0.791E-04 3599.3787
153 -231.563538 0.469E-03 0.478848 0.295E-02 0.011913 0.788E-04 3623.3549
155 -231.563596 0.465E-03 0.479284 0.292E-02 0.011920 0.780E-04 3628.1877
156 -231.563619 0.462E-03 0.479510 0.291E-02 0.011922 0.775E-04 3630.3510
157 -231.563612 0.459E-03 0.479460 0.289E-02 0.011921 0.770E-04 3649.8775
158 -231.563606 0.457E-03 0.479470 0.287E-02 0.011919 0.765E-04 3682.6283
161 -231.563603 0.457E-03 0.479364 0.286E-02 0.011920 0.768E-04 3695.3254
163 -231.563587 0.455E-03 0.479179 0.285E-02 0.011919 0.764E-04 3701.5361
165 -231.563537 0.452E-03 0.478901 0.284E-02 0.011910 0.758E-04 3715.4923
166 -231.563619 0.456E-03 0.479444 0.287E-02 0.011923 0.766E-04 3730.5741
170 -231.563701 0.454E-03 0.479988 0.286E-02 0.011936 0.759E-04 3746.3751
171 -231.563738 0.452E-03 0.480251 0.286E-02 0.011942 0.756E-04 3766.9393
172 -231.563751 0.450E-03 0.480306 0.284E-02 0.011945 0.753E-04 3793.9706
174 -231.563759 0.448E-03 0.480452 0.284E-02 0.011944 0.747E-04 3802.1556
175 -231.563712 0.448E-03 0.480163 0.283E-02 0.011936 0.747E-04 3806.5919
177 -231.563779 0.446E-03 0.480569 0.282E-02 0.011947 0.744E-04 3810.7043
178 -231.563876 0.454E-03 0.481113 0.285E-02 0.011965 0.760E-04 3822.6454
179 -231.563916 0.453E-03 0.481329 0.285E-02 0.011972 0.760E-04 3824.6116
180 -231.564003 0.459E-03 0.481872 0.288E-02 0.011987 0.769E-04 3846.9252
184 -231.564048 0.452E-03 0.482227 0.284E-02 0.011992 0.759E-04 3859.6662
187 -231.564072 0.447E-03 0.482375 0.281E-02 0.011995 0.750E-04 3869.5263
190 -231.564007 0.442E-03 0.481921 0.278E-02 0.011987 0.740E-04 3879.3824
191 -231.564031 0.440E-03 0.482039 0.277E-02 0.011991 0.737E-04 3889.5078
192 -231.564024 0.438E-03 0.482010 0.276E-02 0.011990 0.734E-04 3897.0956
193 -231.564055 0.437E-03 0.482232 0.275E-02 0.011994 0.731E-04 3899.4934
194 -231.564028 0.435E-03 0.482090 0.274E-02 0.011989 0.729E-04 3922.5232
195 -231.564000 0.434E-03 0.481860 0.274E-02 0.011986 0.726E-04 3925.7804
196 -231.564006 0.432E-03 0.481898 0.272E-02 0.011987 0.722E-04 3927.5404
198 -231.563998 0.428E-03 0.481848 0.270E-02 0.011985 0.716E-04 3946.9591
201 -231.563983 0.427E-03 0.481773 0.269E-02 0.011982 0.714E-04 3986.1222
207 -231.563921 0.419E-03 0.481407 0.264E-02 0.011971 0.701E-04 3989.9693
208 -231.563898 0.418E-03 0.481234 0.264E-02 0.011968 0.699E-04 4003.6190
214 -231.563838 0.412E-03 0.480958 0.260E-02 0.011956 0.686E-04 4016.7496
215 -231.563858 0.410E-03 0.481101 0.259E-02 0.011960 0.684E-04 4021.8455
216 -231.563898 0.409E-03 0.481387 0.259E-02 0.011966 0.682E-04 4045.1800
220 -231.563903 0.405E-03 0.481362 0.256E-02 0.011967 0.675E-04 4062.6334
222 -231.563885 0.401E-03 0.481246 0.254E-02 0.011965 0.670E-04 4066.1254
224 -231.563902 0.399E-03 0.481329 0.252E-02 0.011968 0.667E-04 4075.5635
226 -231.563940 0.398E-03 0.481558 0.251E-02 0.011975 0.664E-04 4085.6469
227 -231.563930 0.396E-03 0.481460 0.250E-02 0.011974 0.662E-04 4086.9303
228 -231.563923 0.395E-03 0.481391 0.249E-02 0.011973 0.659E-04 4117.8337
230 -231.563950 0.392E-03 0.481579 0.248E-02 0.011977 0.654E-04 4120.6968
231 -231.563964 0.391E-03 0.481661 0.247E-02 0.011980 0.652E-04 4125.2529
232 -231.563969 0.389E-03 0.481707 0.246E-02 0.011980 0.649E-04 4132.5349
233 -231.563976 0.387E-03 0.481742 0.245E-02 0.011981 0.647E-04 4135.9777
234 -231.563954 0.386E-03 0.481558 0.244E-02 0.011979 0.644E-04 4140.1600
235 -231.563962 0.385E-03 0.481580 0.243E-02 0.011981 0.642E-04 4147.9574
236 -231.563974 0.383E-03 0.481628 0.242E-02 0.011984 0.639E-04 4186.3659
244 -231.564080 0.380E-03 0.482528 0.241E-02 0.011995 0.631E-04 4192.4252
245 -231.564101 0.379E-03 0.482616 0.240E-02 0.012000 0.629E-04 4205.6905
248 -231.564096 0.375E-03 0.482638 0.238E-02 0.011997 0.623E-04 4219.9963
251 -231.564119 0.372E-03 0.482826 0.237E-02 0.012000 0.618E-04 4242.0224
252 -231.564108 0.371E-03 0.482808 0.236E-02 0.011997 0.616E-04 4412.1103
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.200445784047736E-002
-------
.. >>>>> [ RES MEM : 49.483116 GB ] [ VIRT MEM : 59.163109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8870.609154 s ] [ CPU TIME: 276518.911823 s ] <<<<< ..
* Number of generators 83885979
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 49.483124 GB ] [ VIRT MEM : 59.163109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8872.350581 s ] [ CPU TIME: 276520.653207 s ] <<<<< ..
* Number of selectors 83885979
* pt2_n_tasks_max 870
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 49.488228 GB ] [ VIRT MEM : 59.166843 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8917.604189 s ] [ CPU TIME: 281428.417668 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 49.488228 GB ] [ VIRT MEM : 59.166843 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8917.624685 s ] [ CPU TIME: 281431.027820 s ] <<<<< ..
Summary at N_det = 83886080
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.48954382
# PT2 -0.07461641 0.00036220
# rPT2 -0.07373131 0.00035791
#
# E+PT2 -231.56416023 0.00036220
# E+rPT2 -231.56327512 0.00035791
# ============ =============================
N_det = 83886080
N_states = 1
* State 1
< S^2 > = 6.992924772498172E-003
E = -231.489543816962
Variance = 0.483193702252995 +/- 2.302289976379311E-003
PT norm = 0.109564856776602 +/- 2.746970239411142E-004
PT2 = -7.461641151957421E-002 +/- 3.622033967864512E-004
rPT2 = -7.373130715135251E-002 +/- 3.579069182752013E-004
E+PT2 = -231.564160228482 +/- 3.622033967864512E-004
E+rPT2 = -231.563275124114 +/- 3.579069182752013E-004
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 49.488228 GB ] [ VIRT MEM : 59.166843 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8917.646585 s ] [ CPU TIME: 281433.809508 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 = 203.879818464995
Ven = -945.376278751266
Vee = 278.667005081518
Vecp = 0.000000000000000E+000
T = 231.339911387790
Wall time: 2:33:24

8573
output/benzene_opt.fci.out Normal file
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1513
output/benzene_opt.fci2.out Normal file
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File diff suppressed because it is too large Load Diff

700
output/benzene_opt.fci3.out Normal file
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@ -0,0 +1,700 @@
Master : irene5547
Slaves : irene6105,irene6107,irene6116,irene6077,irene6108,irene6091,irene6100,irene5551,irene6106
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Warning:
Two-electron integrals were not saved to disk in a previous run.
If the 4-index transformation takes time, you may consider
killing this job and running
qp_run four_idx_transform benzene_opt
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 26/06/2021 19:03:54
===============
Quantum Package
===============
Git Commit: Merge branch 'master' into dev
Git Date : Sat Jun 19 00:36:08 2021 +0200
Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
EZFIO Dir : benzene_opt
Task server running : tcp://10.131.10.146:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000290 s ] [ CPU TIME: 0.045511 s ] <<<<< ..
* mo_num 114
MO map initialized: 21487290
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018852 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.154714 s ] [ CPU TIME: 9.905673 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019093 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.174327 s ] [ CPU TIME: 12.398749 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019093 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.192613 s ] [ CPU TIME: 14.721100 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019093 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.294711 s ] [ CPU TIME: 27.687444 s ] <<<<< ..
AO map initialized : 26357430
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019417 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.299626 s ] [ CPU TIME: 28.303816 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019417 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.300531 s ] [ CPU TIME: 28.418725 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019485 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.304966 s ] [ CPU TIME: 28.954462 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019485 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.305812 s ] [ CPU TIME: 29.060545 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019550 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.311019 s ] [ CPU TIME: 29.660908 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019608 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.319043 s ] [ CPU TIME: 30.618782 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019608 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.325779 s ] [ CPU TIME: 31.473358 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019806 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.416812 s ] [ CPU TIME: 43.025514 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.022289 GB ] [ VIRT MEM : 8.817421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.503701 s ] [ CPU TIME: 49.619468 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022507 GB ] [ VIRT MEM : 8.817421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.509729 s ] [ CPU TIME: 50.392729 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022583 GB ] [ VIRT MEM : 8.817421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.542874 s ] [ CPU TIME: 54.604128 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022594 GB ] [ VIRT MEM : 8.817421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.575966 s ] [ CPU TIME: 58.807619 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022617 GB ] [ VIRT MEM : 8.817421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.670106 s ] [ CPU TIME: 70.763881 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.392503 0.000000
C 6.000000 -1.205943 0.696252 0.000000
C 6.000000 -1.205943 -0.696252 0.000000
C 6.000000 0.000000 -1.392503 0.000000
C 6.000000 1.205943 -0.696252 0.000000
C 6.000000 1.205943 0.696252 0.000000
H 1.000000 -2.141717 1.236521 0.000000
H 1.000000 -2.141717 -1.236521 0.000000
H 1.000000 0.000000 -2.473042 0.000000
H 1.000000 2.141717 -1.236521 0.000000
H 1.000000 2.141717 1.236521 0.000000
H 1.000000 0.000000 2.473042 0.000000
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0805 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 162.047611236572 MB
Number of AO integrals : 13766439
cpu time : 508.906563000000 s
wall time : 4.30755805969238 s ( x 118.142705437229 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.205109 GB ] [ VIRT MEM : 9.047497 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.603993 s ] [ CPU TIME: 536.646781 s ] <<<<< ..
Read mo_coef
Buffers : 51.06487 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 1.536663 GB ] [ VIRT MEM : 13.860477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.706316 s ] [ CPU TIME: 547.073499 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 1.536663 GB ] [ VIRT MEM : 13.860477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.707217 s ] [ CPU TIME: 547.192230 s ] <<<<< ..
10.00000 % in 4.34309101104736 s 409.820396423340 MB
Molecular integrals provided:
Size of MO map 409.815208435059 MB
Number of MO integrals: 21481398
cpu time : 576.088666000000 s
wall time : 5.81847596168518 s ( x 99.0102339158156 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.444183 GB ] [ VIRT MEM : 10.312042 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.462087 s ] [ CPU TIME: 1117.913890 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 1.444183 GB ] [ VIRT MEM : 10.312042 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.463647 s ] [ CPU TIME: 1118.116612 s ] <<<<< ..
* mo_label MCSCF
* Number of determinants 83886080
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
Starting slaves
.. >>>>> [ RES MEM : 1.444183 GB ] [ VIRT MEM : 10.312042 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.507304 s ] [ CPU TIME: 1123.661516 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.444183 GB ] [ VIRT MEM : 10.312042 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.508290 s ] [ CPU TIME: 1123.786392 s ] <<<<< ..
* Dimension of the psi arrays 83886080
Read psi_det
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 6.451347 GB ] [ VIRT MEM : 15.313026 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 366.645327 s ] [ CPU TIME: 4303.362615 s ] <<<<< ..
Read psi_coef 83886080 1
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 7.701569 GB ] [ VIRT MEM : 16.564011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 450.063690 s ] [ CPU TIME: 5121.514876 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 7.701603 GB ] [ VIRT MEM : 16.564011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 450.064458 s ] [ CPU TIME: 5121.515199 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.701603 GB ] [ VIRT MEM : 16.564011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 450.065221 s ] [ CPU TIME: 5121.515460 s ] <<<<< ..
Read n_states_diag
* Number of unique alpha determinants 3441296
* Number of unique beta determinants 3438656
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 21.625099 GB ] [ VIRT MEM : 36.075424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 548.054879 s ] [ CPU TIME: 9544.352909 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 21.625099 GB ] [ VIRT MEM : 36.075424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 548.056140 s ] [ CPU TIME: 9544.422479 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 21.625099 GB ] [ VIRT MEM : 36.075424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 548.066094 s ] [ CPU TIME: 9544.930637 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 21.637417 GB ] [ VIRT MEM : 36.130909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 548.318714 s ] [ CPU TIME: 9576.931724 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 21.637417 GB ] [ VIRT MEM : 36.130909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 548.326942 s ] [ CPU TIME: 9577.982646 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 21.638897 GB ] [ VIRT MEM : 36.130909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 548.477523 s ] [ CPU TIME: 9597.257784 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 21.076977 GB ] [ VIRT MEM : 30.648983 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5192.611402 s ] [ CPU TIME: 15673.517926 s ] <<<<< ..
.. >>>>> [ RES MEM : 21.076977 GB ] [ VIRT MEM : 30.648983 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5192.611575 s ] [ CPU TIME: 15673.518072 s ] <<<<< ..
* Nuclear repulsion energy 203.8798184649945
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 21.076977 GB ] [ VIRT MEM : 30.648983 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5192.631970 s ] [ CPU TIME: 15673.518465 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 25.764950 GB ] [ VIRT MEM : 35.338943 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5197.186950 s ] [ CPU TIME: 15702.268222 s ] <<<<< ..
.. >>>>> [ RES MEM : 25.766499 GB ] [ VIRT MEM : 35.339077 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5197.711367 s ] [ CPU TIME: 15719.068084 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 28.215282 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5214.336085 s ] [ CPU TIME: 15865.781083 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 28.215282 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5214.353098 s ] [ CPU TIME: 15865.781437 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 28.215286 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5214.373877 s ] [ CPU TIME: 15865.781946 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 28.215286 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5214.383008 s ] [ CPU TIME: 15865.782271 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 28.215286 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5214.396470 s ] [ CPU TIME: 15865.782685 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 28.215286 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5214.406220 s ] [ CPU TIME: 15865.783044 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 28.215286 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5214.440947 s ] [ CPU TIME: 15865.783402 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 28.215286 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5214.445994 s ] [ CPU TIME: 15865.783722 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: csf_based ] <<<<< ..
.. >>>>> [ RES MEM : 28.230343 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5214.493167 s ] [ CPU TIME: 15871.742292 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 28.230343 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5214.519306 s ] [ CPU TIME: 15875.064346 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 28.230343 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5214.632265 s ] [ CPU TIME: 15889.410846 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 30.730400 GB ] [ VIRT MEM : 40.229816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5215.431149 s ] [ CPU TIME: 15892.133330 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 31.350277 GB ] [ VIRT MEM : 40.855309 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5216.353460 s ] [ CPU TIME: 16010.035153 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 31.350277 GB ] [ VIRT MEM : 40.855309 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5216.389335 s ] [ CPU TIME: 16014.594863 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 31.350277 GB ] [ VIRT MEM : 40.855309 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5216.413216 s ] [ CPU TIME: 16017.627335 s ] <<<<< ..
.. >>>>> [ RES MEM : 31.350277 GB ] [ VIRT MEM : 40.855309 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5216.413442 s ] [ CPU TIME: 16017.660447 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83886080
* Number of threads for diagonalization 128
* Memory(Gb) 135.5632792450488
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.5337886862 0.002779 0.115E-02
1 -231.5411911611 0.002356 0.411E-04
2 -231.5413142923 0.002361 0.521E-05
3 -231.5413325356 0.002372 0.117E-05
4 -231.5413376945 0.002374 0.271E-06
5 -231.5413388094 0.002371 0.577E-07
6 -231.5413390489 0.002370 0.150E-07
7 -231.5413391101 0.002369 0.407E-08
8 -231.5413391261 0.002369 0.111E-08
9 -231.5413391304 0.002369 0.287E-09
10 -231.5413391315 0.002369 0.729E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 118.960220 GB ] [ VIRT MEM : 146.039658 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48249.975516 s ] [ CPU TIME: 84442.537152 s ] <<<<< ..
.. >>>>> [ RES MEM : 30.835297 GB ] [ VIRT MEM : 42.912197 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48257.936680 s ] [ CPU TIME: 84450.455415 s ] <<<<< ..
* Energy of state 1 -231.5413391315246
* S^2 of state 1 0.2368812230722867E-02
* Saved determinants 83886080
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 27.657413 GB ] [ VIRT MEM : 39.669209 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48864.686231 s ] [ CPU TIME: 88923.093066 s ] <<<<< ..
* Number of generators 83885823
* Number of comb teeth 100
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 31.094978 GB ] [ VIRT MEM : 43.108185 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48867.852663 s ] [ CPU TIME: 88926.177218 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 31.723976 GB ] [ VIRT MEM : 43.733677 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48868.771850 s ] [ CPU TIME: 89043.480881 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 31.723976 GB ] [ VIRT MEM : 43.733677 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48868.815400 s ] [ CPU TIME: 89047.060788 s ] <<<<< ..
.. >>>>> [ RES MEM : 31.726467 GB ] [ VIRT MEM : 43.743240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48921.317471 s ] [ CPU TIME: 89680.494599 s ] <<<<< ..
* Number of selectors 83885823
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 42.992359 GB ] [ VIRT MEM : 54.994732 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48927.279039 s ] [ CPU TIME: 89714.094167 s ] <<<<< ..
* Number of core MOs 6
* pt2_n_tasks_max 870
* PT2 Energy denominator -231.5413391315246
.. >>>>> [ RES MEM : 50.808781 GB ] [ VIRT MEM : 62.811966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49002.743102 s ] [ CPU TIME: 96856.288038 s ] <<<<< ..
* Number of generators 83885823
* Number of comb teeth 100
.. >>>>> [ RES MEM : 50.808781 GB ] [ VIRT MEM : 62.811966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49004.561746 s ] [ CPU TIME: 96858.106345 s ] <<<<< ..
* Number of selectors 83885823
* pt2_n_tasks_max 870
* Number of tasks 84595515
* Number of fragmented tasks 14293
* Number of threads for PT2 128
* Memory (Gb) 81.96722262803465
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
* Number of active MOs 108
Active MOs:
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
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 94.920303 GB ] [ VIRT MEM : 127.435661 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49250.155516 s ] [ CPU TIME: 102589.094996 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 127.918034 GB ] [ VIRT MEM : 140.954643 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49274.055078 s ] [ CPU TIME: 104562.573528 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 127.921581 GB ] [ VIRT MEM : 140.970268 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49274.058980 s ] [ CPU TIME: 104562.620884 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 127.923180 GB ] [ VIRT MEM : 140.970268 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49274.061354 s ] [ CPU TIME: 104562.649693 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 127.926483 GB ] [ VIRT MEM : 140.970268 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49274.066272 s ] [ CPU TIME: 104562.709008 s ] <<<<< ..
3 -231.572584 0.416E-02 0.241549 0.370E-01 0.004268 0.482E-03 7806.6373
4 -231.570616 0.352E-02 0.225706 0.302E-01 0.004012 0.427E-03 9364.1963
5 -231.569717 0.283E-02 0.216779 0.248E-01 0.003928 0.335E-03 10803.1337
6 -231.570134 0.232E-02 0.220919 0.204E-01 0.003971 0.273E-03 12250.7600
7 -231.570573 0.200E-02 0.223052 0.173E-01 0.004046 0.242E-03 12945.2097
8 -231.570167 0.177E-02 0.220352 0.151E-01 0.003988 0.217E-03 14314.1941
9 -231.570134 0.155E-02 0.219979 0.133E-01 0.003985 0.190E-03 15471.1750
10 -231.570013 0.139E-02 0.218805 0.119E-01 0.003971 0.170E-03 15783.6605
11 -231.569813 0.127E-02 0.216613 0.110E-01 0.003956 0.154E-03 15918.7301
12 -231.569602 0.118E-02 0.214838 0.101E-01 0.003929 0.143E-03 16435.1026
13 -231.569388 0.110E-02 0.212795 0.954E-02 0.003907 0.134E-03 16626.1093
14 -231.569700 0.107E-02 0.214809 0.906E-02 0.003954 0.133E-03 17459.2075
15 -231.569982 0.103E-02 0.217128 0.875E-02 0.003989 0.128E-03 17883.2211
16 -231.570364 0.104E-02 0.220274 0.878E-02 0.004037 0.130E-03 17926.4673
17 -231.570301 0.979E-03 0.219750 0.825E-02 0.004028 0.122E-03 18144.3766
18 -231.570585 0.966E-03 0.222050 0.812E-02 0.004064 0.121E-03 18514.3797
19 -231.570504 0.917E-03 0.221124 0.773E-02 0.004057 0.114E-03 19373.3760
20 -231.570255 0.905E-03 0.219446 0.752E-02 0.004019 0.115E-03 20236.3696
21 -231.570179 0.864E-03 0.218603 0.720E-02 0.004014 0.109E-03 20306.9973
22 -231.569878 0.878E-03 0.216153 0.730E-02 0.003974 0.112E-03 20570.1022
23 -231.570018 0.850E-03 0.217810 0.717E-02 0.003985 0.107E-03 20796.7375
24 -231.570053 0.814E-03 0.218008 0.686E-02 0.003991 0.103E-03 21323.8445
25 -231.570144 0.786E-03 0.218587 0.660E-02 0.004006 0.997E-04 21546.8207
26 -231.570053 0.760E-03 0.217688 0.641E-02 0.003997 0.962E-04 21668.7686
27 -231.569878 0.752E-03 0.216274 0.633E-02 0.003975 0.951E-04 22429.1748
28 -231.569757 0.735E-03 0.214800 0.627E-02 0.003968 0.919E-04 23028.6973
29 -231.569604 0.725E-03 0.213259 0.624E-02 0.003954 0.897E-04 23597.7128
30 -231.569693 0.706E-03 0.213955 0.607E-02 0.003966 0.874E-04 24099.4510
31 -231.569904 0.715E-03 0.215718 0.613E-02 0.003992 0.886E-04 24283.2358
32 -231.570302 0.800E-03 0.218809 0.671E-02 0.004045 0.101E-03 24705.5692
33 -231.570480 0.796E-03 0.220504 0.672E-02 0.004063 0.995E-04 24877.7440
34 -231.570279 0.798E-03 0.219036 0.668E-02 0.004035 0.101E-03 25437.2459
35 -231.570285 0.775E-03 0.219062 0.649E-02 0.004036 0.978E-04 25681.4202
36 -231.570284 0.753E-03 0.219145 0.630E-02 0.004033 0.949E-04 25875.5750
37 -231.570185 0.739E-03 0.218328 0.618E-02 0.004020 0.932E-04 26016.0590
38 -231.570320 0.731E-03 0.219602 0.615E-02 0.004035 0.919E-04 26159.6632
39 -231.570309 0.712E-03 0.219494 0.599E-02 0.004034 0.895E-04 26356.3510
40 -231.570400 0.700E-03 0.220225 0.589E-02 0.004046 0.881E-04 26626.8298
41 -231.570481 0.688E-03 0.220933 0.578E-02 0.004055 0.865E-04 27054.7377
42 -231.570498 0.671E-03 0.221002 0.564E-02 0.004059 0.845E-04 27316.4584
43 -231.570284 0.691E-03 0.219363 0.576E-02 0.004030 0.876E-04 27726.0919
44 -231.570391 0.683E-03 0.220223 0.569E-02 0.004043 0.865E-04 27869.9206
45 -231.570449 0.670E-03 0.221075 0.562E-02 0.004047 0.846E-04 28089.0893
46 -231.570576 0.667E-03 0.222182 0.561E-02 0.004062 0.841E-04 28149.2459
47 -231.570464 0.663E-03 0.221328 0.556E-02 0.004047 0.836E-04 28520.8829
48 -231.570468 0.649E-03 0.221338 0.544E-02 0.004048 0.818E-04 28679.6131
49 -231.570474 0.635E-03 0.221312 0.533E-02 0.004050 0.801E-04 28825.8680
50 -231.570610 0.637E-03 0.222191 0.529E-02 0.004070 0.812E-04 29006.3049
51 -231.570620 0.625E-03 0.222126 0.519E-02 0.004074 0.797E-04 29178.5600
52 -231.570556 0.616E-03 0.221522 0.512E-02 0.004067 0.784E-04 29299.5923
53 -231.570468 0.610E-03 0.220761 0.508E-02 0.004057 0.776E-04 29381.1375
54 -231.570478 0.599E-03 0.220892 0.499E-02 0.004056 0.760E-04 29565.2174
55 -231.570438 0.589E-03 0.220600 0.491E-02 0.004050 0.749E-04 29641.8173
56 -231.570502 0.582E-03 0.221181 0.485E-02 0.004057 0.738E-04 29729.5344
57 -231.570520 0.572E-03 0.221336 0.477E-02 0.004060 0.726E-04 29756.5988
58 -231.570501 0.562E-03 0.221171 0.469E-02 0.004057 0.713E-04 29929.2486
60 -231.570431 0.546E-03 0.220457 0.456E-02 0.004051 0.691E-04 30042.2225
61 -231.570585 0.559E-03 0.221771 0.467E-02 0.004070 0.705E-04 30102.8078
62 -231.570568 0.550E-03 0.221738 0.460E-02 0.004066 0.695E-04 30300.7178
63 -231.570575 0.541E-03 0.221851 0.453E-02 0.004066 0.683E-04 30448.5393
65 -231.570537 0.524E-03 0.221755 0.439E-02 0.004059 0.665E-04 30578.0921
67 -231.570662 0.519E-03 0.222635 0.433E-02 0.004077 0.661E-04 30669.1175
68 -231.570755 0.520E-03 0.223196 0.430E-02 0.004092 0.668E-04 30771.9554
69 -231.570780 0.513E-03 0.223510 0.425E-02 0.004094 0.658E-04 30926.2555
70 -231.570881 0.516E-03 0.224250 0.426E-02 0.004108 0.665E-04 30967.5876
71 -231.570833 0.511E-03 0.223814 0.423E-02 0.004103 0.657E-04 31152.3777
73 -231.570698 0.506E-03 0.222728 0.418E-02 0.004085 0.652E-04 31214.1629
74 -231.570754 0.502E-03 0.223450 0.419E-02 0.004088 0.644E-04 31414.2575
75 -231.570683 0.501E-03 0.222887 0.417E-02 0.004079 0.642E-04 31457.7824
76 -231.570701 0.494E-03 0.222980 0.411E-02 0.004082 0.634E-04 31559.5944
77 -231.570713 0.488E-03 0.223038 0.406E-02 0.004084 0.626E-04 31741.4784
78 -231.570678 0.483E-03 0.222624 0.403E-02 0.004082 0.619E-04 31832.2902
79 -231.570733 0.480E-03 0.223027 0.400E-02 0.004090 0.616E-04 31898.5027
80 -231.570719 0.474E-03 0.222909 0.395E-02 0.004088 0.608E-04 32025.8723
81 -231.570723 0.468E-03 0.222975 0.390E-02 0.004088 0.601E-04 32138.6106
82 -231.570697 0.463E-03 0.222777 0.386E-02 0.004084 0.594E-04 32278.6640
83 -231.570739 0.460E-03 0.223063 0.382E-02 0.004090 0.590E-04 32314.2509
84 -231.570687 0.457E-03 0.222655 0.380E-02 0.004083 0.588E-04 32467.8037
85 -231.570681 0.452E-03 0.222550 0.376E-02 0.004083 0.581E-04 32581.3830
86 -231.570663 0.447E-03 0.222420 0.372E-02 0.004080 0.575E-04 32715.1932
87 -231.570627 0.443E-03 0.222227 0.368E-02 0.004074 0.571E-04 32855.5496
89 -231.570749 0.443E-03 0.223302 0.368E-02 0.004088 0.567E-04 32961.5410
90 -231.570729 0.438E-03 0.223309 0.364E-02 0.004083 0.563E-04 32998.8297
91 -231.570749 0.434E-03 0.223331 0.360E-02 0.004088 0.559E-04 33220.6154
92 -231.570760 0.429E-03 0.223458 0.357E-02 0.004089 0.553E-04 33263.5978
93 -231.570807 0.427E-03 0.223892 0.355E-02 0.004094 0.550E-04 33405.3272
95 -231.570791 0.422E-03 0.223783 0.351E-02 0.004092 0.544E-04 33514.4570
96 -231.570835 0.420E-03 0.224154 0.350E-02 0.004097 0.541E-04 33606.7605
97 -231.570901 0.421E-03 0.224649 0.349E-02 0.004106 0.543E-04 33748.8390
98 -231.570931 0.418E-03 0.225011 0.348E-02 0.004108 0.538E-04 33817.8646
99 -231.570899 0.415E-03 0.224751 0.345E-02 0.004104 0.534E-04 33854.1757
100 -231.570932 0.412E-03 0.225077 0.343E-02 0.004108 0.530E-04 33944.5210
101 -231.570949 0.408E-03 0.225229 0.340E-02 0.004110 0.525E-04 33973.4207
103 -231.570891 0.406E-03 0.224751 0.338E-02 0.004102 0.521E-04 34164.2817
104 -231.570871 0.402E-03 0.224648 0.335E-02 0.004098 0.518E-04 34316.8174
105 -231.570823 0.401E-03 0.224301 0.333E-02 0.004092 0.517E-04 34437.3988
106 -231.570816 0.397E-03 0.224152 0.331E-02 0.004093 0.512E-04 34509.8489
107 -231.570838 0.394E-03 0.224329 0.328E-02 0.004095 0.508E-04 34589.8091
109 -231.570881 0.388E-03 0.224725 0.323E-02 0.004100 0.500E-04 34661.6318
110 -231.570882 0.385E-03 0.224803 0.320E-02 0.004099 0.495E-04 34774.8655
111 -231.570996 0.398E-03 0.225863 0.334E-02 0.004111 0.506E-04 34930.1065
112 -231.570977 0.395E-03 0.225739 0.332E-02 0.004109 0.502E-04 34963.8286
113 -231.571005 0.392E-03 0.225972 0.330E-02 0.004112 0.499E-04 35117.6956
114 -231.571022 0.389E-03 0.226070 0.327E-02 0.004115 0.495E-04 35227.4297
115 -231.571004 0.386E-03 0.225928 0.324E-02 0.004112 0.492E-04 35379.6910
117 -231.571045 0.385E-03 0.226303 0.322E-02 0.004117 0.490E-04 35405.8555
118 -231.571023 0.382E-03 0.226098 0.320E-02 0.004115 0.486E-04 35462.1657
119 -231.571018 0.379E-03 0.225987 0.318E-02 0.004115 0.482E-04 35636.4316
120 -231.571048 0.377E-03 0.226282 0.316E-02 0.004118 0.479E-04 35639.2342
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
4.121995968899336E-003
-------
.. >>>>> [ RES MEM : 50.223652 GB ] [ VIRT MEM : 65.322372 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85025.871524 s ] [ CPU TIME: 4621100.172595 s ] <<<<< ..
* Number of generators 83885823
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 50.223663 GB ] [ VIRT MEM : 65.322372 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85028.021366 s ] [ CPU TIME: 4621102.321582 s ] <<<<< ..
* Number of selectors 83885823
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9651097725094251
Summary at N_det = 83886080
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.54133913
# PT2 -0.02973359 0.00037454
# rPT2 -0.02961154 0.00037300
#
# E+PT2 -231.57107273 0.00037454
# E+rPT2 -231.57095067 0.00037300
# ============ =============================
N_det = 83886080
N_states = 1
* State 1
< S^2 > = 2.368812230722867E-003
E = -231.541339131525
Variance = 0.226451029353541 +/- 3.141243905427350E-003
PT norm = 6.420277228359642E-002 +/- 3.715095420224512E-004
PT2 = -2.973359451878635E-002 +/- 3.745390647535193E-004
rPT2 = -2.961153588722628E-002 +/- 3.730015538521476E-004
E+PT2 = -231.571072726043 +/- 3.745390647535193E-004
E+rPT2 = -231.570950667412 +/- 3.730015538521476E-004
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 53.352520 GB ] [ VIRT MEM : 65.326107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85066.207370 s ] [ CPU TIME: 4625134.456756 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 = 203.879818464995
Ven = -945.360915248317
Vee = 278.487308145341
Vecp = 0.000000000000000E+000
T = 231.452449506457
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 53.348835 GB ] [ VIRT MEM : 65.322372 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85526.313962 s ] [ CPU TIME: 4684027.349435 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 53.348854 GB ] [ VIRT MEM : 65.322372 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85526.352547 s ] [ CPU TIME: 4684032.246319 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 53.348854 GB ] [ VIRT MEM : 65.322372 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85526.407890 s ] [ CPU TIME: 4684039.267468 s ] <<<<< ..
Wall time: 23:45:36

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Date: 08/07/2021 21:14:31
===============
Quantum Package
===============
Git Commit: Merge branch 'master' into dev
Git Date : Sat Jun 19 00:36:08 2021 +0200
Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
EZFIO Dir : benzene_opt
Task server running : tcp://10.131.16.53:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.015125 GB ] [ VIRT MEM : 0.202312 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001169 s ] [ CPU TIME: 0.046768 s ] <<<<< ..
* mo_num 114
MO map initialized: 21487290
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018726 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.047017 s ] [ CPU TIME: 0.269930 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.018913 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.051538 s ] [ CPU TIME: 0.843436 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018913 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.062805 s ] [ CPU TIME: 2.274727 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.018913 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.075873 s ] [ CPU TIME: 3.935227 s ] <<<<< ..
AO map initialized : 26357430
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019241 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.080083 s ] [ CPU TIME: 4.464858 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019241 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.080763 s ] [ CPU TIME: 4.551128 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019310 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.084065 s ] [ CPU TIME: 4.945916 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019310 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.084795 s ] [ CPU TIME: 5.039284 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019371 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.088896 s ] [ CPU TIME: 5.519216 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019428 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.093113 s ] [ CPU TIME: 5.994174 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019428 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.094307 s ] [ CPU TIME: 6.145762 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019623 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.097490 s ] [ CPU TIME: 6.541578 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.022102 GB ] [ VIRT MEM : 8.817562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.163255 s ] [ CPU TIME: 10.974214 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022312 GB ] [ VIRT MEM : 8.817562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.165685 s ] [ CPU TIME: 11.287206 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022385 GB ] [ VIRT MEM : 8.817562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.169757 s ] [ CPU TIME: 11.805159 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022392 GB ] [ VIRT MEM : 8.817562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.173034 s ] [ CPU TIME: 12.221690 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022415 GB ] [ VIRT MEM : 8.817562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.176289 s ] [ CPU TIME: 12.635315 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.392503 0.000000
C 6.000000 -1.205943 0.696252 0.000000
C 6.000000 -1.205943 -0.696252 0.000000
C 6.000000 0.000000 -1.392503 0.000000
C 6.000000 1.205943 -0.696252 0.000000
C 6.000000 1.205943 0.696252 0.000000
H 1.000000 -2.141717 1.236521 0.000000
H 1.000000 -2.141717 -1.236521 0.000000
H 1.000000 0.000000 -2.473042 0.000000
H 1.000000 2.141717 -1.236521 0.000000
H 1.000000 2.141717 1.236521 0.000000
H 1.000000 0.000000 2.473042 0.000000
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0805 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 162.047611236572 MB
Number of AO integrals : 13766439
cpu time : 480.594775000000 s
wall time : 4.10952305793762 s ( x 116.946606266565 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.202866 GB ] [ VIRT MEM : 9.047634 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.187189 s ] [ CPU TIME: 484.579996 s ] <<<<< ..
Read mo_coef
Buffers : 51.06487 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 1.541603 GB ] [ VIRT MEM : 13.860615 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.286380 s ] [ CPU TIME: 494.671176 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 1.541603 GB ] [ VIRT MEM : 13.860615 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.287285 s ] [ CPU TIME: 494.789827 s ] <<<<< ..
7.500000 % in 4.65193796157837 s 409.829036712646 MB
Molecular integrals provided:
Size of MO map 409.828807830811 MB
Number of MO integrals: 21482192
cpu time : 591.535342000000 s
wall time : 5.97829294204712 s ( x 98.9471990975142 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.441151 GB ] [ VIRT MEM : 10.282818 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.166535 s ] [ CPU TIME: 1076.417037 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 1.441151 GB ] [ VIRT MEM : 10.282818 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.167877 s ] [ CPU TIME: 1076.588186 s ] <<<<< ..
* mo_label MCSCF
* Number of determinants 167772160
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.441151 GB ] [ VIRT MEM : 10.282818 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.192923 s ] [ CPU TIME: 1079.768991 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.441151 GB ] [ VIRT MEM : 10.282818 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.193652 s ] [ CPU TIME: 1079.862162 s ] <<<<< ..
* Dimension of the psi arrays 167772160
Read psi_det
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 11.448254 GB ] [ VIRT MEM : 20.283802 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 558.341779 s ] [ CPU TIME: 7890.675329 s ] <<<<< ..
Read psi_coef 167772160 1
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 13.948566 GB ] [ VIRT MEM : 22.784786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 693.545585 s ] [ CPU TIME: 9703.286886 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 13.948566 GB ] [ VIRT MEM : 22.784786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 693.546449 s ] [ CPU TIME: 9703.287193 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.948566 GB ] [ VIRT MEM : 22.784786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 693.547052 s ] [ CPU TIME: 9703.287452 s ] <<<<< ..
Read n_states_diag
* Number of unique alpha determinants 6094368
* Number of unique beta determinants 6103631
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 40.522358 GB ] [ VIRT MEM : 59.954678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 903.426188 s ] [ CPU TIME: 19242.660943 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 40.522358 GB ] [ VIRT MEM : 59.954678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 903.427096 s ] [ CPU TIME: 19242.768710 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 40.522358 GB ] [ VIRT MEM : 59.954678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 903.441169 s ] [ CPU TIME: 19244.358664 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 40.533916 GB ] [ VIRT MEM : 60.010162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 903.693190 s ] [ CPU TIME: 19276.324176 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 40.533916 GB ] [ VIRT MEM : 60.010162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 903.694492 s ] [ CPU TIME: 19276.492256 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 40.535652 GB ] [ VIRT MEM : 60.010162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 903.845385 s ] [ CPU TIME: 19295.803679 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 39.313679 GB ] [ VIRT MEM : 48.893162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13298.896432 s ] [ CPU TIME: 35789.855754 s ] <<<<< ..
.. >>>>> [ RES MEM : 39.313679 GB ] [ VIRT MEM : 48.893162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13298.896602 s ] [ CPU TIME: 35789.855894 s ] <<<<< ..
* Nuclear repulsion energy 203.8798184649945
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 39.313835 GB ] [ VIRT MEM : 48.893162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13298.901790 s ] [ CPU TIME: 35789.856283 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 48.688942 GB ] [ VIRT MEM : 58.270622 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13308.192814 s ] [ CPU TIME: 35824.193720 s ] <<<<< ..
.. >>>>> [ RES MEM : 48.689384 GB ] [ VIRT MEM : 58.270622 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13308.333722 s ] [ CPU TIME: 35832.100129 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 53.581535 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13343.355850 s ] [ CPU TIME: 36075.302425 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 53.581535 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13343.363404 s ] [ CPU TIME: 36075.302776 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 53.581535 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13343.379788 s ] [ CPU TIME: 36075.303248 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 53.581535 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13343.399386 s ] [ CPU TIME: 36075.303685 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 53.581535 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13343.412836 s ] [ CPU TIME: 36075.304036 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 53.581535 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13343.428863 s ] [ CPU TIME: 36075.304369 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 53.581539 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13343.444509 s ] [ CPU TIME: 36075.304716 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 53.581539 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13343.451676 s ] [ CPU TIME: 36075.305037 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: csf_based ] <<<<< ..
.. >>>>> [ RES MEM : 53.599201 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13343.480293 s ] [ CPU TIME: 36078.899308 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 53.599201 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13343.493690 s ] [ CPU TIME: 36080.605654 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 53.599201 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13343.508342 s ] [ CPU TIME: 36082.467112 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 58.598274 GB ] [ VIRT MEM : 68.075550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13345.260250 s ] [ CPU TIME: 36103.576804 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 59.846573 GB ] [ VIRT MEM : 69.326042 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13346.950727 s ] [ CPU TIME: 36318.673578 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 59.846573 GB ] [ VIRT MEM : 69.326042 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13346.962512 s ] [ CPU TIME: 36320.173143 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 59.846573 GB ] [ VIRT MEM : 69.326042 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13346.992279 s ] [ CPU TIME: 36323.954373 s ] <<<<< ..
.. >>>>> [ RES MEM : 59.846573 GB ] [ VIRT MEM : 69.326042 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13346.992529 s ] [ CPU TIME: 36323.987431 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 167772160
* Number of threads for diagonalization 128
* Memory(Gb) 179.5376057326794
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.5413391318 0.002369 0.891E-03
1 -231.5471240332 0.001901 0.324E-04
2 -231.5472320679 0.001904 0.459E-05
3 -231.5472479375 0.001911 0.117E-05
4 -231.5472528400 0.001910 0.247E-06
5 -231.5472538990 0.001908 0.554E-07
6 -231.5472541221 0.001908 0.133E-07
7 -231.5472541761 0.001909 0.322E-08
1 -231.5472541865 0.001909 0.121E-08
2 -231.5472541913 0.001909 0.405E-09
3 -231.5472541930 0.001909 0.128E-09
4 -231.5472541935 0.001909 0.390E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 177.465965 GB ] [ VIRT MEM : 188.685471 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75768.904420 s ] [ CPU TIME: 133487.665647 s ] <<<<< ..
.. >>>>> [ RES MEM : 58.716030 GB ] [ VIRT MEM : 69.933010 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75779.172051 s ] [ CPU TIME: 133497.918592 s ] <<<<< ..
* Energy of state 1 -231.5472541934886
* S^2 of state 1 0.1908713753326427E-02
* Saved determinants 167772160
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 52.458538 GB ] [ VIRT MEM : 63.682026 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76774.200481 s ] [ CPU TIME: 141034.622372 s ] <<<<< ..
* Number of generators 167771577
* Number of comb teeth 100
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 59.288158 GB ] [ VIRT MEM : 70.467190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76780.139580 s ] [ CPU TIME: 141051.078670 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 60.542976 GB ] [ VIRT MEM : 71.717682 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76781.845339 s ] [ CPU TIME: 141266.647163 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 60.542976 GB ] [ VIRT MEM : 71.717682 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76781.875961 s ] [ CPU TIME: 141267.235007 s ] <<<<< ..
.. >>>>> [ RES MEM : 60.506439 GB ] [ VIRT MEM : 71.611771 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76889.532583 s ] [ CPU TIME: 142127.025232 s ] <<<<< ..
* Number of selectors 167771577
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 83.019936 GB ] [ VIRT MEM : 94.113262 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76901.754063 s ] [ CPU TIME: 142168.437537 s ] <<<<< ..
* Number of core MOs 6
* pt2_n_tasks_max 870
* PT2 Energy denominator -231.5472541934886
.. >>>>> [ RES MEM : 98.648880 GB ] [ VIRT MEM : 109.742996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77077.914745 s ] [ CPU TIME: 159389.824270 s ] <<<<< ..
* Number of generators 167771577
* Number of comb teeth 100
.. >>>>> [ RES MEM : 98.648880 GB ] [ VIRT MEM : 109.742996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77081.609868 s ] [ CPU TIME: 159393.517766 s ] <<<<< ..
* Number of selectors 167771577
* pt2_n_tasks_max 870
* Number of tasks 173231391
* Number of fragmented tasks 209000
* Number of threads for PT2 128
* Memory (Gb) 91.11408637013287
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
* Number of active MOs 108
Active MOs:
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
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 149.992599 GB ] [ VIRT MEM : 202.741692 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77685.438178 s ] [ CPU TIME: 171178.458380 s ] <<<<< ..
Program exited with code 255.
Wall time: 21:35:15

374
output/benzene_opt.fci6.out Normal file
View File

@ -0,0 +1,374 @@
Master : irene4541
Slaves : irene4545,irene4547,irene4560,irene4543,irene4553,irene4548,irene4546,irene4552,irene4561,irene4550,irene4557,irene4554,irene4551,irene4558,irene4544,irene4556,irene4559,irene4549,irene4555
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Warning:
Two-electron integrals were not saved to disk in a previous run.
If the 4-index transformation takes time, you may consider
killing this job and running
qp_run four_idx_transform benzene_opt
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 11/07/2021 02:45:51
===============
Quantum Package
===============
Git Commit: Merge branch 'master' into dev
Git Date : Sat Jun 19 00:36:08 2021 +0200
Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
EZFIO Dir : benzene_opt
Task server running : tcp://10.131.4.2:41279
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.015137 GB ] [ VIRT MEM : 0.202271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000309 s ] [ CPU TIME: 0.045450 s ] <<<<< ..
* mo_label MCSCF
* Number of determinants 167772160
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.018501 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.061279 s ] [ CPU TIME: 1.874683 s ] <<<<< ..
* mo_num 114
* N_int 2
* Dimension of the psi arrays 167772160
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.018501 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.075297 s ] [ CPU TIME: 3.658246 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.018501 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.076281 s ] [ CPU TIME: 3.783481 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.018719 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.092607 s ] [ CPU TIME: 5.857832 s ] <<<<< ..
Read mo_coef
Starting slaves
Read psi_det
Read psi_coef 167772160 1
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 12.521580 GB ] [ VIRT MEM : 21.147461 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 742.954428 s ] [ CPU TIME: 9838.639674 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 12.521580 GB ] [ VIRT MEM : 21.147461 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 742.955458 s ] [ CPU TIME: 9838.639969 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.521580 GB ] [ VIRT MEM : 21.147461 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 742.956360 s ] [ CPU TIME: 9838.640210 s ] <<<<< ..
Read n_states_diag
* Number of unique alpha determinants 6094368
* Number of unique beta determinants 6103631
MO map initialized: 21487290
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 37.529934 GB ] [ VIRT MEM : 56.172981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 946.273563 s ] [ CPU TIME: 18865.044140 s ] <<<<< ..
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 37.529934 GB ] [ VIRT MEM : 56.172981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 946.274419 s ] [ CPU TIME: 18865.156204 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 37.531391 GB ] [ VIRT MEM : 56.172981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 946.278762 s ] [ CPU TIME: 18865.707131 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 37.531391 GB ] [ VIRT MEM : 56.172981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 946.280432 s ] [ CPU TIME: 18865.920393 s ] <<<<< ..
AO map initialized : 26357430
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 37.531677 GB ] [ VIRT MEM : 56.172981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 946.285659 s ] [ CPU TIME: 18866.576961 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 37.531677 GB ] [ VIRT MEM : 56.172997 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 946.286431 s ] [ CPU TIME: 18866.675304 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 37.531727 GB ] [ VIRT MEM : 56.172997 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 946.291184 s ] [ CPU TIME: 18867.251845 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 37.531727 GB ] [ VIRT MEM : 56.172997 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 946.292027 s ] [ CPU TIME: 18867.359382 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 37.531734 GB ] [ VIRT MEM : 56.172997 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 946.296915 s ] [ CPU TIME: 18867.922161 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 37.531734 GB ] [ VIRT MEM : 56.172997 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 946.301650 s ] [ CPU TIME: 18868.466385 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 37.531734 GB ] [ VIRT MEM : 56.173004 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 946.302950 s ] [ CPU TIME: 18868.631717 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 37.531818 GB ] [ VIRT MEM : 56.173004 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 946.307500 s ] [ CPU TIME: 18869.200227 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 37.538090 GB ] [ VIRT MEM : 56.352844 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 946.380374 s ] [ CPU TIME: 18874.305808 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 37.538502 GB ] [ VIRT MEM : 56.352844 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 946.383477 s ] [ CPU TIME: 18874.642825 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 37.538612 GB ] [ VIRT MEM : 56.352844 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 946.387624 s ] [ CPU TIME: 18875.171708 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 37.538616 GB ] [ VIRT MEM : 56.352844 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 946.391538 s ] [ CPU TIME: 18875.669630 s ] <<<<< ..
.. >>>>> [ RES MEM : 37.538631 GB ] [ VIRT MEM : 56.352844 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 946.395637 s ] [ CPU TIME: 18876.190986 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.392503 0.000000
C 6.000000 -1.205943 0.696252 0.000000
C 6.000000 -1.205943 -0.696252 0.000000
C 6.000000 0.000000 -1.392503 0.000000
C 6.000000 1.205943 -0.696252 0.000000
C 6.000000 1.205943 0.696252 0.000000
H 1.000000 -2.141717 1.236521 0.000000
H 1.000000 -2.141717 -1.236521 0.000000
H 1.000000 0.000000 -2.473042 0.000000
H 1.000000 2.141717 -1.236521 0.000000
H 1.000000 2.141717 1.236521 0.000000
H 1.000000 0.000000 2.473042 0.000000
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0805 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 162.047611236572 MB
Number of AO integrals : 13766439
cpu time : 480.327171000001 s
wall time : 4.07671713829041 s ( x 117.822050121787 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 37.711666 GB ] [ VIRT MEM : 56.556171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 950.358673 s ] [ CPU TIME: 19346.292919 s ] <<<<< ..
Buffers : 51.06487 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 38.834812 GB ] [ VIRT MEM : 61.392590 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 950.449050 s ] [ CPU TIME: 19356.580391 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 38.857975 GB ] [ VIRT MEM : 61.392590 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 950.450217 s ] [ CPU TIME: 19356.733230 s ] <<<<< ..
10.83333 % in 5.37280297279358 s 409.822971343994 MB
Molecular integrals provided:
Size of MO map 409.821006774902 MB
Number of MO integrals: 21482755
cpu time : 619.182561999998 s
wall time : 6.52146577835083 s ( x 94.9453057095669 )
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 40.137962 GB ] [ VIRT MEM : 59.557491 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 957.184064 s ] [ CPU TIME: 20003.143640 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 40.137962 GB ] [ VIRT MEM : 59.557491 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 957.185011 s ] [ CPU TIME: 20003.253599 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 40.137962 GB ] [ VIRT MEM : 59.557491 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 957.187293 s ] [ CPU TIME: 20003.511870 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 40.143227 GB ] [ VIRT MEM : 59.612976 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 957.440668 s ] [ CPU TIME: 20035.521884 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 40.143227 GB ] [ VIRT MEM : 59.612976 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 957.441588 s ] [ CPU TIME: 20035.641591 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 40.143604 GB ] [ VIRT MEM : 59.612976 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 957.598971 s ] [ CPU TIME: 20055.785466 s ] <<<<< ..
Providing the one-electron integrals
* Target number of threads for <Psi|H|Psi> 128
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 39.105114 GB ] [ VIRT MEM : 48.687260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12133.598968 s ] [ CPU TIME: 36944.082718 s ] <<<<< ..
* Number of determinants 167772160
Read psi_det
Read psi_coef 167772160 1
* Number of unique alpha determinants 6094368
* Number of unique beta determinants 6103631
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 44.104469 GB ] [ VIRT MEM : 53.590210 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22315.871396 s ] [ CPU TIME: 57648.455252 s ] <<<<< ..
.. >>>>> [ RES MEM : 44.104607 GB ] [ VIRT MEM : 53.590210 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22315.871566 s ] [ CPU TIME: 57648.455387 s ] <<<<< ..
* Nuclear repulsion energy 203.8798184649945
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 44.104607 GB ] [ VIRT MEM : 53.590210 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22315.899405 s ] [ CPU TIME: 57648.456090 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 44.104607 GB ] [ VIRT MEM : 53.590210 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22315.909546 s ] [ CPU TIME: 57648.456407 s ] <<<<< ..
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 44.104607 GB ] [ VIRT MEM : 53.590244 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22315.920780 s ] [ CPU TIME: 57648.456810 s ] <<<<< ..
.. >>>>> [ RES MEM : 53.479794 GB ] [ VIRT MEM : 62.967705 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22324.153082 s ] [ CPU TIME: 57681.743052 s ] <<<<< ..
* Number of generators 167771577
* Target maximum memory (GB) 240
* Number of comb teeth 100
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 60.354858 GB ] [ VIRT MEM : 69.844181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22328.737986 s ] [ CPU TIME: 57686.316269 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 61.593159 GB ] [ VIRT MEM : 71.094673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22330.335185 s ] [ CPU TIME: 57890.613756 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 61.593159 GB ] [ VIRT MEM : 71.094673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22330.445174 s ] [ CPU TIME: 57900.396930 s ] <<<<< ..
.. >>>>> [ RES MEM : 61.593159 GB ] [ VIRT MEM : 71.094673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22330.445332 s ] [ CPU TIME: 57900.398890 s ] <<<<< ..
* Number of selectors 167771577
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 84.093353 GB ] [ VIRT MEM : 93.596165 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22341.975070 s ] [ CPU TIME: 57912.380563 s ] <<<<< ..
* Number of core MOs 6
* pt2_n_tasks_max 870
* Target number of threads for PT2 64
* PT2 Energy denominator -231.5472541934223
.. >>>>> [ RES MEM : 87.238674 GB ] [ VIRT MEM : 96.724915 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22456.628552 s ] [ CPU TIME: 71459.084258 s ] <<<<< ..
* Number of generators 167771577
* Number of comb teeth 100
.. >>>>> [ RES MEM : 87.238674 GB ] [ VIRT MEM : 96.724915 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22460.266415 s ] [ CPU TIME: 71462.722012 s ] <<<<< ..
* Number of selectors 167771577
* pt2_n_tasks_max 870
* Number of tasks 201491481
* Number of fragmented tasks 209000
* Number of threads for PT2 64
* Memory (Gb) 42.20392590310425
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
* Number of active MOs 108
Active MOs:
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
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 107.111439 GB ] [ VIRT MEM : 153.035202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23033.894812 s ] [ CPU TIME: 82714.081791 s ] <<<<< ..
Program exited with code 255.
Wall time: 6:24:23

8248
output/cyclopentadiene_opt.fci.out Normal file
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974
output/cyclopentadiene_opt.fci2.out Normal file
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@ -0,0 +1,974 @@
Master : irene4074
Slaves : irene6223,irene6028,irene4485,irene6065,irene4459,irene6225,irene4076,irene6272,irene6271
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Warning:
Two-electron integrals were not saved to disk in a previous run.
If the 4-index transformation takes time, you may consider
killing this job and running
qp_run four_idx_transform cyclopentadiene_opt
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 24/06/2021 22:34:14
===============
Quantum Package
===============
Git Commit: Merge branch 'master' into dev
Git Date : Sat Jun 19 00:36:08 2021 +0200
Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
EZFIO Dir : cyclopentadiene_opt
Task server running : tcp://10.131.0.75:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000291 s ] [ CPU TIME: 0.044173 s ] <<<<< ..
* mo_num 100
MO map initialized: 12753775
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018848 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.047621 s ] [ CPU TIME: 0.249755 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019005 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.051430 s ] [ CPU TIME: 0.729243 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019005 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.063596 s ] [ CPU TIME: 2.272726 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019005 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.072818 s ] [ CPU TIME: 3.446544 s ] <<<<< ..
AO map initialized : 15487395
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019222 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.076668 s ] [ CPU TIME: 3.932061 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019222 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.077328 s ] [ CPU TIME: 4.017254 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.080640 s ] [ CPU TIME: 4.419414 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.081354 s ] [ CPU TIME: 4.512323 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019333 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.091340 s ] [ CPU TIME: 5.732655 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019379 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.105899 s ] [ CPU TIME: 7.520530 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019379 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.114721 s ] [ CPU TIME: 8.638194 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019550 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.119171 s ] [ CPU TIME: 9.195764 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.022026 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.327125 s ] [ CPU TIME: 30.955556 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022243 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.329694 s ] [ CPU TIME: 31.286285 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022297 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.332776 s ] [ CPU TIME: 31.678423 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022305 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.335853 s ] [ CPU TIME: 32.070584 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022327 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.338879 s ] [ CPU TIME: 32.455520 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 -1.233581
C 6.000000 0.000000 1.175880 -0.300949
C 6.000000 0.000000 -1.175880 -0.300949
C 6.000000 0.000000 0.732987 0.972484
C 6.000000 0.000000 -0.732987 0.972484
H 1.000000 0.879125 0.000000 -1.886063
H 1.000000 -0.879125 0.000000 -1.886063
H 1.000000 0.000000 2.204290 -0.625046
H 1.000000 0.000000 -2.204290 -0.625046
H 1.000000 0.000000 1.346833 1.859276
H 1.000000 0.000000 -1.346833 1.859276
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0783 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 126.203941345215 MB
Number of AO integrals : 10511221
cpu time : 298.660055000000 s
wall time : 2.81918406486511 s ( x 105.938473022083 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.177269 GB ] [ VIRT MEM : 9.006237 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.922905 s ] [ CPU TIME: 302.149197 s ] <<<<< ..
Read mo_coef
Buffers : 34.28730 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.961330 GB ] [ VIRT MEM : 11.864929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.014902 s ] [ CPU TIME: 309.359294 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.961330 GB ] [ VIRT MEM : 11.864929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.029451 s ] [ CPU TIME: 311.210481 s ] <<<<< ..
44.76191 % in 3.28808212280273 s 148.528858184814 MB
Molecular integrals provided:
Size of MO map 148.528858184814 MB
Number of MO integrals: 12753775
cpu time : 406.810868000000 s
wall time : 4.16788506507874 s ( x 97.6060667815740 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.490273 GB ] [ VIRT MEM : 9.334064 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.092395 s ] [ CPU TIME: 713.034683 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.490273 GB ] [ VIRT MEM : 9.334064 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.149936 s ] [ CPU TIME: 720.343101 s ] <<<<< ..
* mo_label MCSCF
* Number of determinants 83886080
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.490273 GB ] [ VIRT MEM : 9.334064 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.177444 s ] [ CPU TIME: 723.838079 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.490273 GB ] [ VIRT MEM : 9.334064 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.178138 s ] [ CPU TIME: 723.926803 s ] <<<<< ..
* Dimension of the psi arrays 83886080
Starting slaves
Read psi_det
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 5.500824 GB ] [ VIRT MEM : 14.335049 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 345.065276 s ] [ CPU TIME: 3921.660530 s ] <<<<< ..
Read psi_coef 83886080 1
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 6.750687 GB ] [ VIRT MEM : 15.586033 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 430.113691 s ] [ CPU TIME: 4769.770386 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 6.750687 GB ] [ VIRT MEM : 15.586033 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 430.114694 s ] [ CPU TIME: 4769.770773 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.750687 GB ] [ VIRT MEM : 15.586033 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 430.115296 s ] [ CPU TIME: 4769.771023 s ] <<<<< ..
Read n_states_diag
* Number of unique alpha determinants 3058283
* Number of unique beta determinants 3057448
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 20.381706 GB ] [ VIRT MEM : 35.248783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 529.076765 s ] [ CPU TIME: 9216.737450 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 20.381752 GB ] [ VIRT MEM : 35.248783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 529.086224 s ] [ CPU TIME: 9217.678071 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 20.381752 GB ] [ VIRT MEM : 35.248783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 529.088138 s ] [ CPU TIME: 9217.868208 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 20.391186 GB ] [ VIRT MEM : 35.304268 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 529.279165 s ] [ CPU TIME: 9242.093260 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 20.391186 GB ] [ VIRT MEM : 35.304268 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 529.279910 s ] [ CPU TIME: 9242.190622 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 20.394047 GB ] [ VIRT MEM : 35.304268 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 529.369285 s ] [ CPU TIME: 9253.628338 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 19.732628 GB ] [ VIRT MEM : 29.710808 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4830.779837 s ] [ CPU TIME: 14395.985243 s ] <<<<< ..
.. >>>>> [ RES MEM : 19.732628 GB ] [ VIRT MEM : 29.710808 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4830.780009 s ] [ CPU TIME: 14395.985381 s ] <<<<< ..
* Nuclear repulsion energy 156.8900159770432
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 19.732628 GB ] [ VIRT MEM : 29.710808 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4830.878224 s ] [ CPU TIME: 14395.985929 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 24.420429 GB ] [ VIRT MEM : 34.400768 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4834.776933 s ] [ CPU TIME: 14424.863634 s ] <<<<< ..
.. >>>>> [ RES MEM : 24.420921 GB ] [ VIRT MEM : 34.400902 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4835.854978 s ] [ CPU TIME: 14491.100284 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 26.871670 GB ] [ VIRT MEM : 36.817383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4852.363412 s ] [ CPU TIME: 14636.039351 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 26.871670 GB ] [ VIRT MEM : 36.817383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4852.371846 s ] [ CPU TIME: 14636.039750 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 26.871670 GB ] [ VIRT MEM : 36.817383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4852.400140 s ] [ CPU TIME: 14636.040106 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 26.871670 GB ] [ VIRT MEM : 36.817383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4852.422426 s ] [ CPU TIME: 14636.040411 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 26.871670 GB ] [ VIRT MEM : 36.817383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4852.431945 s ] [ CPU TIME: 14636.040717 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 26.871670 GB ] [ VIRT MEM : 36.817383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4852.444015 s ] [ CPU TIME: 14636.041040 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 26.871670 GB ] [ VIRT MEM : 36.817383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4852.455787 s ] [ CPU TIME: 14636.041387 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 26.871670 GB ] [ VIRT MEM : 36.817383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4852.467513 s ] [ CPU TIME: 14636.041864 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: csf_based ] <<<<< ..
.. >>>>> [ RES MEM : 26.921719 GB ] [ VIRT MEM : 36.864288 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4852.755182 s ] [ CPU TIME: 14662.072734 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 26.921719 GB ] [ VIRT MEM : 36.864288 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4852.781125 s ] [ CPU TIME: 14662.073492 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 26.921719 GB ] [ VIRT MEM : 36.864288 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4852.794990 s ] [ CPU TIME: 14662.074049 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 29.421726 GB ] [ VIRT MEM : 39.364780 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4853.499990 s ] [ CPU TIME: 14662.762936 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 30.052040 GB ] [ VIRT MEM : 39.990273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4854.329743 s ] [ CPU TIME: 14768.860441 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 30.052040 GB ] [ VIRT MEM : 39.990273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4854.346574 s ] [ CPU TIME: 14771.003332 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 30.052040 GB ] [ VIRT MEM : 39.990273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4854.430274 s ] [ CPU TIME: 14781.635515 s ] <<<<< ..
.. >>>>> [ RES MEM : 30.052040 GB ] [ VIRT MEM : 39.990273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4854.430535 s ] [ CPU TIME: 14781.670274 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83886080
* Number of threads for diagonalization 128
* Memory(Gb) 133.5528692752123
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.5232463047 0.001359 0.241E-06
1 -193.5232470633 0.001357 0.904E-07
2 -193.5232474272 0.001356 0.358E-07
3 -193.5232475929 0.001357 0.102E-07
4 -193.5232476286 0.001358 0.218E-08
5 -193.5232476358 0.001358 0.486E-09
6 -193.5232476378 0.001358 0.144E-09
7 -193.5232476384 0.001358 0.419E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 106.378727 GB ] [ VIRT MEM : 144.249374 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34349.291939 s ] [ CPU TIME: 61377.085843 s ] <<<<< ..
.. >>>>> [ RES MEM : 29.503639 GB ] [ VIRT MEM : 41.121914 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34355.025301 s ] [ CPU TIME: 61382.795237 s ] <<<<< ..
* Energy of state 1 -193.5232476384178
* S^2 of state 1 0.1358019206649925E-02
* Saved determinants 83886080
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 26.369930 GB ] [ VIRT MEM : 37.995930 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34977.247202 s ] [ CPU TIME: 65051.155658 s ] <<<<< ..
* Number of generators 83885711
* Number of comb teeth 100
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 29.763950 GB ] [ VIRT MEM : 41.330391 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34980.457189 s ] [ CPU TIME: 65054.150168 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 30.393475 GB ] [ VIRT MEM : 41.955883 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34981.265655 s ] [ CPU TIME: 65157.531047 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 30.393475 GB ] [ VIRT MEM : 41.955883 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34981.276046 s ] [ CPU TIME: 65158.830741 s ] <<<<< ..
.. >>>>> [ RES MEM : 30.402081 GB ] [ VIRT MEM : 41.957474 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35033.081601 s ] [ CPU TIME: 65743.288520 s ] <<<<< ..
* Number of selectors 83885711
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 41.668121 GB ] [ VIRT MEM : 53.208965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35039.001631 s ] [ CPU TIME: 65776.686180 s ] <<<<< ..
* Number of core MOs 5
* pt2_n_tasks_max 638
* PT2 Energy denominator -193.5232476384178
.. >>>>> [ RES MEM : 49.484547 GB ] [ VIRT MEM : 61.026199 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35093.437784 s ] [ CPU TIME: 70535.648958 s ] <<<<< ..
* Number of generators 83885711
* Number of comb teeth 100
.. >>>>> [ RES MEM : 49.484547 GB ] [ VIRT MEM : 61.026199 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35095.763780 s ] [ CPU TIME: 70537.974396 s ] <<<<< ..
* Number of selectors 83885711
* pt2_n_tasks_max 638
* Number of tasks 84376592
* Number of fragmented tasks 11335
* Number of threads for PT2 128
* Memory (Gb) 50.75175220135600
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
* Number of active MOs 95
Active MOs:
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
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 77.913891 GB ] [ VIRT MEM : 110.024895 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35304.494747 s ] [ CPU TIME: 74841.809489 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 103.714428 GB ] [ VIRT MEM : 155.799137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35317.983353 s ] [ CPU TIME: 76381.167912 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 103.719212 GB ] [ VIRT MEM : 155.799137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35317.985531 s ] [ CPU TIME: 76381.451506 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 103.725506 GB ] [ VIRT MEM : 155.799137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35317.987435 s ] [ CPU TIME: 76381.695054 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 103.731548 GB ] [ VIRT MEM : 155.799137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35317.989240 s ] [ CPU TIME: 76381.927469 s ] <<<<< ..
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661 -193.540294 0.946E-04 0.131276 0.821E-03 0.002335 0.117E-04 46706.5008
664 -193.540290 0.942E-04 0.131247 0.818E-03 0.002334 0.116E-04 46773.4248
665 -193.540291 0.941E-04 0.131252 0.817E-03 0.002334 0.116E-04 46816.0063
669 -193.540296 0.944E-04 0.131292 0.819E-03 0.002335 0.116E-04 46848.1149
670 -193.540292 0.943E-04 0.131274 0.818E-03 0.002334 0.116E-04 46890.3364
671 -193.540290 0.942E-04 0.131249 0.818E-03 0.002334 0.116E-04 46900.5394
675 -193.540295 0.940E-04 0.131303 0.815E-03 0.002335 0.116E-04 46960.7264
679 -193.540294 0.940E-04 0.131305 0.815E-03 0.002334 0.116E-04 47043.7836
680 -193.540290 0.939E-04 0.131272 0.815E-03 0.002334 0.116E-04 47050.8929
683 -193.540287 0.937E-04 0.131236 0.812E-03 0.002334 0.116E-04 47123.2442
684 -193.540286 0.936E-04 0.131224 0.811E-03 0.002334 0.115E-04 47192.2444
688 -193.540294 0.933E-04 0.131279 0.809E-03 0.002335 0.115E-04 47234.7642
689 -193.540295 0.932E-04 0.131291 0.808E-03 0.002335 0.115E-04 47247.6182
694 -193.540298 0.930E-04 0.131305 0.807E-03 0.002335 0.115E-04 47303.4863
697 -193.540293 0.928E-04 0.131263 0.806E-03 0.002335 0.114E-04 47341.6808
700 -193.540283 0.926E-04 0.131181 0.804E-03 0.002334 0.114E-04 47394.9452
706 -193.540305 0.925E-04 0.131375 0.804E-03 0.002336 0.114E-04 47469.1411
709 -193.540307 0.924E-04 0.131414 0.803E-03 0.002336 0.114E-04 47564.8531
710 -193.540304 0.923E-04 0.131393 0.802E-03 0.002336 0.114E-04 47582.2644
711 -193.540298 0.924E-04 0.131338 0.803E-03 0.002335 0.114E-04 47590.6882
714 -193.540299 0.922E-04 0.131334 0.801E-03 0.002335 0.113E-04 47650.5851
717 -193.540302 0.920E-04 0.131368 0.800E-03 0.002335 0.113E-04 47682.3400
718 -193.540298 0.919E-04 0.131343 0.799E-03 0.002335 0.113E-04 47739.5620
723 -193.540293 0.916E-04 0.131301 0.797E-03 0.002334 0.113E-04 47808.0146
730 -193.540294 0.911E-04 0.131303 0.792E-03 0.002335 0.112E-04 47875.6500
734 -193.540301 0.910E-04 0.131355 0.791E-03 0.002335 0.112E-04 47935.0512
735 -193.540300 0.909E-04 0.131350 0.790E-03 0.002335 0.112E-04 47940.2002
739 -193.540304 0.906E-04 0.131391 0.789E-03 0.002336 0.111E-04 47992.4643
741 -193.540307 0.905E-04 0.131409 0.787E-03 0.002336 0.111E-04 48021.6939
743 -193.540306 0.903E-04 0.131408 0.785E-03 0.002336 0.111E-04 48078.6898
746 -193.540312 0.903E-04 0.131455 0.785E-03 0.002337 0.111E-04 48155.7770
748 -193.540310 0.901E-04 0.131448 0.784E-03 0.002336 0.111E-04 48219.8435
753 -193.540309 0.897E-04 0.131421 0.780E-03 0.002337 0.110E-04 48249.2172
755 -193.540314 0.896E-04 0.131453 0.779E-03 0.002337 0.110E-04 48268.1419
756 -193.540309 0.896E-04 0.131402 0.779E-03 0.002337 0.110E-04 48312.7494
760 -193.540306 0.893E-04 0.131391 0.776E-03 0.002336 0.110E-04 48336.6952
761 -193.540309 0.892E-04 0.131412 0.776E-03 0.002337 0.110E-04 48355.5666
764 -193.540308 0.890E-04 0.131402 0.774E-03 0.002336 0.109E-04 48429.0284
770 -193.540311 0.889E-04 0.131392 0.773E-03 0.002337 0.109E-04 48504.9827
773 -193.540311 0.888E-04 0.131382 0.771E-03 0.002338 0.109E-04 48570.7491
775 -193.540317 0.886E-04 0.131414 0.769E-03 0.002338 0.109E-04 48613.3156
778 -193.540317 0.885E-04 0.131405 0.768E-03 0.002339 0.109E-04 48663.4242
781 -193.540315 0.882E-04 0.131380 0.766E-03 0.002338 0.109E-04 48677.2929
782 -193.540316 0.881E-04 0.131400 0.765E-03 0.002339 0.108E-04 48691.3325
787 -193.540317 0.877E-04 0.131400 0.762E-03 0.002339 0.108E-04 48765.2233
788 -193.540316 0.876E-04 0.131393 0.761E-03 0.002339 0.108E-04 48781.4632
794 -193.540317 0.873E-04 0.131404 0.758E-03 0.002339 0.108E-04 48850.4601
797 -193.540318 0.870E-04 0.131408 0.755E-03 0.002339 0.107E-04 48910.3757
799 -193.540315 0.869E-04 0.131375 0.754E-03 0.002339 0.107E-04 48961.6927
801 -193.540312 0.867E-04 0.131348 0.753E-03 0.002338 0.107E-04 49044.3737
808 -193.540316 0.863E-04 0.131402 0.750E-03 0.002339 0.106E-04 49107.9151
809 -193.540318 0.862E-04 0.131425 0.749E-03 0.002339 0.106E-04 49129.1677
817 -193.540325 0.855E-04 0.131498 0.743E-03 0.002339 0.105E-04 49197.5349
821 -193.540333 0.854E-04 0.131580 0.743E-03 0.002340 0.105E-04 49296.1483
825 -193.540337 0.850E-04 0.131612 0.740E-03 0.002341 0.105E-04 49309.6400
829 -193.540329 0.847E-04 0.131542 0.737E-03 0.002340 0.104E-04 49349.0749
832 -193.540330 0.847E-04 0.131552 0.737E-03 0.002340 0.104E-04 49407.9833
835 -193.540322 0.846E-04 0.131477 0.736E-03 0.002339 0.104E-04 49474.3644
843 -193.540320 0.839E-04 0.131468 0.730E-03 0.002339 0.103E-04 49537.0107
846 -193.540322 0.837E-04 0.131487 0.728E-03 0.002339 0.103E-04 49591.4187
849 -193.540329 0.836E-04 0.131559 0.727E-03 0.002340 0.103E-04 49641.5095
850 -193.540330 0.835E-04 0.131573 0.727E-03 0.002340 0.103E-04 49663.0589
853 -193.540329 0.833E-04 0.131574 0.725E-03 0.002340 0.102E-04 49688.8373
857 -193.540325 0.830E-04 0.131536 0.722E-03 0.002339 0.102E-04 49732.3947
858 -193.540323 0.830E-04 0.131515 0.722E-03 0.002339 0.102E-04 49772.5897
862 -193.540311 0.829E-04 0.131417 0.721E-03 0.002337 0.102E-04 49795.6727
865 -193.540315 0.827E-04 0.131457 0.720E-03 0.002338 0.102E-04 49809.0736
870 -193.540310 0.824E-04 0.131402 0.717E-03 0.002337 0.101E-04 49879.6868
872 -193.540304 0.821E-04 0.131359 0.714E-03 0.002336 0.101E-04 49957.1328
879 -193.540325 0.821E-04 0.131547 0.714E-03 0.002339 0.101E-04 50008.6972
881 -193.540328 0.820E-04 0.131563 0.714E-03 0.002339 0.101E-04 50022.8493
884 -193.540331 0.818E-04 0.131583 0.712E-03 0.002340 0.101E-04 50096.6976
887 -193.540334 0.816E-04 0.131602 0.710E-03 0.002340 0.100E-04 50135.1610
888 -193.540333 0.815E-04 0.131604 0.709E-03 0.002340 0.100E-04 50166.9070
893 -193.540338 0.814E-04 0.131653 0.709E-03 0.002340 0.100E-04 50220.1672
898 -193.540341 0.812E-04 0.131672 0.707E-03 0.002341 0.998E-05 50312.7696
901 -193.540347 0.813E-04 0.131738 0.709E-03 0.002341 0.998E-05 50361.5619

1174
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@ -0,0 +1,861 @@
Master : irene5285
Slaves : irene5878,irene5868,irene5854,irene5877,irene5864,irene5872,irene5293,irene5287,irene5875
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Warning:
Two-electron integrals were not saved to disk in a previous run.
If the 4-index transformation takes time, you may consider
killing this job and running
qp_run four_idx_transform imidazole_opt
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 26/06/2021 19:03:53
===============
Quantum Package
===============
Git Commit: Merge branch 'master' into dev
Git Date : Sat Jun 19 00:36:08 2021 +0200
Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
EZFIO Dir : imidazole_opt
Task server running : tcp://10.131.9.26:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000280 s ] [ CPU TIME: 0.039641 s ] <<<<< ..
* mo_num 90
MO map initialized: 8386560
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018570 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.073351 s ] [ CPU TIME: 2.033885 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.018864 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.096409 s ] [ CPU TIME: 4.956857 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018864 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.104848 s ] [ CPU TIME: 6.028553 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.018864 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.113751 s ] [ CPU TIME: 7.159534 s ] <<<<< ..
AO map initialized : 10399080
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019062 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.170405 s ] [ CPU TIME: 14.352709 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019062 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.171476 s ] [ CPU TIME: 14.489010 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019119 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.176289 s ] [ CPU TIME: 15.076307 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019119 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.177260 s ] [ CPU TIME: 15.200220 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019176 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.182310 s ] [ CPU TIME: 15.792830 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019226 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.189158 s ] [ CPU TIME: 16.614711 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019226 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.193997 s ] [ CPU TIME: 17.233554 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019390 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.200468 s ] [ CPU TIME: 18.049507 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.021873 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.310955 s ] [ CPU TIME: 27.295221 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022079 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.313819 s ] [ CPU TIME: 27.663344 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022141 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.318979 s ] [ CPU TIME: 28.319284 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022148 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.327636 s ] [ CPU TIME: 29.419215 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022171 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.338950 s ] [ CPU TIME: 30.856950 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.220470 1.090138 0.000000
C 6.000000 -0.807622 -0.859083 0.000000
C 6.000000 0.551194 -1.021351 0.000000
N 7.000000 -1.007266 0.502268 0.000000
N 7.000000 1.186497 0.201529 0.000000
H 1.000000 0.346620 2.157711 0.000000
H 1.000000 -1.891812 0.974232 0.000000
H 1.000000 -1.621208 -1.558740 0.000000
H 1.000000 1.104255 -1.942086 0.000000
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0026 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 67.8052654266357 MB
Number of AO integrals : 5517294
cpu time : 260.984467000000 s
wall time : 2.26663994789124 s ( x 115.141563283047 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.113121 GB ] [ VIRT MEM : 8.935883 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.382612 s ] [ CPU TIME: 268.450306 s ] <<<<< ..
Read mo_coef
Buffers : 25.31765 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.631165 GB ] [ VIRT MEM : 10.746952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.461467 s ] [ CPU TIME: 276.370360 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.631165 GB ] [ VIRT MEM : 10.746952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.462239 s ] [ CPU TIME: 276.471654 s ] <<<<< ..
22.10526 % in 2.97776889801025 s 159.964630126953 MB
Molecular integrals provided:
Size of MO map 159.964630126953 MB
Number of MO integrals: 8385765
cpu time : 320.616425000000 s
wall time : 3.57103395462036 s ( x 89.7825193135373 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.840836 GB ] [ VIRT MEM : 9.710514 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.954313 s ] [ CPU TIME: 589.150969 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.840836 GB ] [ VIRT MEM : 9.710514 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.956057 s ] [ CPU TIME: 589.372937 s ] <<<<< ..
* mo_label MCSCF
* Number of determinants 83886080
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.840900 GB ] [ VIRT MEM : 9.710514 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.982427 s ] [ CPU TIME: 592.722809 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.840900 GB ] [ VIRT MEM : 9.710514 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.983359 s ] [ CPU TIME: 592.842094 s ] <<<<< ..
* Dimension of the psi arrays 83886080
Starting slaves
Read psi_det
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 5.846836 GB ] [ VIRT MEM : 14.711498 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 292.245593 s ] [ CPU TIME: 4187.807055 s ] <<<<< ..
Read psi_coef 83886080 1
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 7.096806 GB ] [ VIRT MEM : 15.962482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 378.287394 s ] [ CPU TIME: 5003.581162 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 7.096806 GB ] [ VIRT MEM : 15.962482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 378.288170 s ] [ CPU TIME: 5003.581440 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.096806 GB ] [ VIRT MEM : 15.962482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 378.288904 s ] [ CPU TIME: 5003.581688 s ] <<<<< ..
Read n_states_diag
* Number of unique alpha determinants 2792444
* Number of unique beta determinants 2793153
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 20.420280 GB ] [ VIRT MEM : 35.598824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 478.616812 s ] [ CPU TIME: 9530.303225 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 20.420280 GB ] [ VIRT MEM : 35.598824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 478.618009 s ] [ CPU TIME: 9530.413069 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 20.420280 GB ] [ VIRT MEM : 35.598824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 478.624049 s ] [ CPU TIME: 9530.951343 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 20.429592 GB ] [ VIRT MEM : 35.654308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 478.774352 s ] [ CPU TIME: 9550.010716 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 20.429592 GB ] [ VIRT MEM : 35.654308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 478.775216 s ] [ CPU TIME: 9550.123436 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 20.431767 GB ] [ VIRT MEM : 35.654308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 478.837418 s ] [ CPU TIME: 9558.084229 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 19.749496 GB ] [ VIRT MEM : 30.041275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4040.251744 s ] [ CPU TIME: 14380.039965 s ] <<<<< ..
.. >>>>> [ RES MEM : 19.749496 GB ] [ VIRT MEM : 30.041275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4040.251912 s ] [ CPU TIME: 14380.040101 s ] <<<<< ..
* Nuclear repulsion energy 163.5043495712126
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 19.749496 GB ] [ VIRT MEM : 30.041275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4040.271179 s ] [ CPU TIME: 14380.040505 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 24.437737 GB ] [ VIRT MEM : 34.731236 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4044.671696 s ] [ CPU TIME: 14408.836960 s ] <<<<< ..
.. >>>>> [ RES MEM : 24.439575 GB ] [ VIRT MEM : 34.731369 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4044.820521 s ] [ CPU TIME: 14420.562675 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 26.905582 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4061.701215 s ] [ CPU TIME: 14591.937011 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 26.905582 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4061.719171 s ] [ CPU TIME: 14591.937371 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 26.905586 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4061.757721 s ] [ CPU TIME: 14591.937762 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 26.905586 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4061.773359 s ] [ CPU TIME: 14591.938161 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 26.905586 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4061.812784 s ] [ CPU TIME: 14591.938523 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 26.905586 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4061.884998 s ] [ CPU TIME: 14591.939133 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 26.905586 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4061.917924 s ] [ CPU TIME: 14591.939619 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 26.905586 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4061.955308 s ] [ CPU TIME: 14591.940142 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: csf_based ] <<<<< ..
.. >>>>> [ RES MEM : 26.920383 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4061.988462 s ] [ CPU TIME: 14596.121581 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 26.920383 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4061.998459 s ] [ CPU TIME: 14597.394904 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 26.920383 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4062.019292 s ] [ CPU TIME: 14600.041113 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 29.420288 GB ] [ VIRT MEM : 39.662304 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4062.681877 s ] [ CPU TIME: 14618.883821 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 30.044575 GB ] [ VIRT MEM : 40.287796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4063.495582 s ] [ CPU TIME: 14722.955697 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 30.044575 GB ] [ VIRT MEM : 40.287796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4063.504943 s ] [ CPU TIME: 14724.149487 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 30.044575 GB ] [ VIRT MEM : 40.287796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4063.538578 s ] [ CPU TIME: 14728.421619 s ] <<<<< ..
.. >>>>> [ RES MEM : 30.044575 GB ] [ VIRT MEM : 40.287796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4063.538833 s ] [ CPU TIME: 14728.455882 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83886080
* Number of threads for diagonalization 128
* Memory(Gb) 132.1612193956971
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.5851082684 0.001609 0.680E-03
1 -225.5899471487 0.001301 0.277E-04
2 -225.5900418794 0.001311 0.350E-05
3 -225.5900556389 0.001319 0.921E-06
4 -225.5900600588 0.001320 0.256E-06
5 -225.5900612408 0.001318 0.684E-07
6 -225.5900615469 0.001318 0.201E-07
7 -225.5900616412 0.001319 0.622E-08
8 -225.5900616705 0.001319 0.185E-08
9 -225.5900616794 0.001319 0.594E-09
10 -225.5900616821 0.001319 0.178E-09
11 -225.5900616829 0.001319 0.513E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 121.397232 GB ] [ VIRT MEM : 145.448780 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46663.515789 s ] [ CPU TIME: 86741.854953 s ] <<<<< ..
.. >>>>> [ RES MEM : 29.522324 GB ] [ VIRT MEM : 42.321320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46671.952765 s ] [ CPU TIME: 86750.250237 s ] <<<<< ..
* Energy of state 1 -225.5900616829096
* S^2 of state 1 0.1319125638915543E-02
* Saved determinants 83886080
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 26.392075 GB ] [ VIRT MEM : 39.196030 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47249.882303 s ] [ CPU TIME: 90787.724471 s ] <<<<< ..
* Number of generators 83885678
* Number of comb teeth 100
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 29.787716 GB ] [ VIRT MEM : 42.539280 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47252.898096 s ] [ CPU TIME: 90790.728820 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 30.415874 GB ] [ VIRT MEM : 43.164772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47253.712278 s ] [ CPU TIME: 90894.877008 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 30.415874 GB ] [ VIRT MEM : 43.164772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47253.733358 s ] [ CPU TIME: 90897.521547 s ] <<<<< ..
.. >>>>> [ RES MEM : 30.429356 GB ] [ VIRT MEM : 43.173340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47304.604465 s ] [ CPU TIME: 91446.069753 s ] <<<<< ..
* Number of selectors 83885678
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 41.696327 GB ] [ VIRT MEM : 54.424831 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47310.554226 s ] [ CPU TIME: 91479.262357 s ] <<<<< ..
* Number of core MOs 5
* pt2_n_tasks_max 638
* PT2 Energy denominator -225.5900616829096
.. >>>>> [ RES MEM : 49.512589 GB ] [ VIRT MEM : 62.242065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47385.730744 s ] [ CPU TIME: 98428.227500 s ] <<<<< ..
* Number of generators 83885678
* Number of comb teeth 100
.. >>>>> [ RES MEM : 49.512623 GB ] [ VIRT MEM : 62.242065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47387.854721 s ] [ CPU TIME: 98430.351008 s ] <<<<< ..
* Number of selectors 83885678
* pt2_n_tasks_max 638
* Number of tasks 84325495
* Number of fragmented tasks 10229
* Number of threads for PT2 128
* Memory (Gb) 41.23303234227001
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
* Number of active MOs 85
Active MOs:
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
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 74.527748 GB ] [ VIRT MEM : 106.553261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47625.073929 s ] [ CPU TIME: 103998.552826 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 91.501995 GB ] [ VIRT MEM : 146.206234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47634.747323 s ] [ CPU TIME: 105173.422098 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 91.522137 GB ] [ VIRT MEM : 146.206234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47634.755419 s ] [ CPU TIME: 105174.460075 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 91.529942 GB ] [ VIRT MEM : 146.206234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47634.758509 s ] [ CPU TIME: 105174.859341 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 91.536236 GB ] [ VIRT MEM : 146.206234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47634.761121 s ] [ CPU TIME: 105175.193480 s ] <<<<< ..
3 -225.603456 0.167E-02 0.114384 0.163E-01 0.001661 0.171E-03 6355.5080
4 -225.603942 0.124E-02 0.117212 0.113E-01 0.001737 0.142E-03 7539.6909
5 -225.604611 0.118E-02 0.121329 0.965E-02 0.001838 0.152E-03 8514.2702
6 -225.605263 0.117E-02 0.127617 0.102E-01 0.001908 0.143E-03 9505.8741
7 -225.605395 0.992E-03 0.129408 0.876E-02 0.001915 0.120E-03 10047.1127
8 -225.606348 0.131E-02 0.138705 0.122E-01 0.002017 0.148E-03 10911.3614
9 -225.606832 0.125E-02 0.142684 0.115E-01 0.002077 0.144E-03 11738.2609
10 -225.606344 0.122E-02 0.137890 0.114E-01 0.002025 0.139E-03 12095.6190
11 -225.606571 0.113E-02 0.139505 0.104E-01 0.002057 0.130E-03 12145.5746
12 -225.606392 0.104E-02 0.137543 0.968E-02 0.002041 0.119E-03 12597.4993
13 -225.606545 0.970E-03 0.138840 0.898E-02 0.002058 0.111E-03 12726.8551
14 -225.606862 0.953E-03 0.141859 0.886E-02 0.002093 0.109E-03 13248.0878
15 -225.606785 0.889E-03 0.141256 0.826E-02 0.002083 0.101E-03 13418.2632
16 -225.606599 0.852E-03 0.139645 0.789E-02 0.002061 0.973E-04 13429.7898
17 -225.606417 0.821E-03 0.137906 0.761E-02 0.002041 0.935E-04 13611.8749
18 -225.606374 0.774E-03 0.137423 0.718E-02 0.002038 0.882E-04 13887.2857
19 -225.606471 0.738E-03 0.138416 0.686E-02 0.002049 0.840E-04 14196.8398
20 -225.606402 0.703E-03 0.137744 0.654E-02 0.002041 0.800E-04 14829.6940
22 -225.606327 0.648E-03 0.136749 0.606E-02 0.002036 0.732E-04 15049.0359
23 -225.606308 0.619E-03 0.136329 0.580E-02 0.002038 0.700E-04 15166.0246
24 -225.606171 0.608E-03 0.135214 0.566E-02 0.002021 0.692E-04 15401.7181
25 -225.606228 0.586E-03 0.135590 0.544E-02 0.002029 0.668E-04 15569.5451
26 -225.606326 0.571E-03 0.136273 0.528E-02 0.002042 0.656E-04 15729.1318
27 -225.606375 0.552E-03 0.137009 0.513E-02 0.002044 0.631E-04 16151.3244
28 -225.606303 0.537E-03 0.136336 0.499E-02 0.002035 0.614E-04 16490.0947
29 -225.606295 0.518E-03 0.136251 0.481E-02 0.002035 0.592E-04 16812.0146
30 -225.606247 0.502E-03 0.135824 0.467E-02 0.002029 0.575E-04 17156.8446
31 -225.606214 0.487E-03 0.135400 0.454E-02 0.002027 0.556E-04 17277.1532
32 -225.606238 0.472E-03 0.135659 0.440E-02 0.002029 0.539E-04 17571.1412
33 -225.606214 0.458E-03 0.135186 0.429E-02 0.002029 0.522E-04 17666.7030
34 -225.606222 0.444E-03 0.135421 0.416E-02 0.002028 0.507E-04 18008.5258
35 -225.606194 0.432E-03 0.135153 0.405E-02 0.002026 0.492E-04 18078.7353
36 -225.606161 0.421E-03 0.134919 0.395E-02 0.002021 0.480E-04 18300.3671
37 -225.606148 0.410E-03 0.134881 0.384E-02 0.002018 0.468E-04 18454.5959
38 -225.606226 0.406E-03 0.135580 0.380E-02 0.002027 0.464E-04 18567.5033
39 -225.606276 0.399E-03 0.136006 0.373E-02 0.002033 0.455E-04 18730.9352
40 -225.606356 0.397E-03 0.136889 0.374E-02 0.002040 0.449E-04 18850.9432
41 -225.606356 0.387E-03 0.136748 0.365E-02 0.002042 0.438E-04 19046.1628
42 -225.606295 0.383E-03 0.136294 0.359E-02 0.002033 0.436E-04 19216.9305
43 -225.606375 0.382E-03 0.136845 0.355E-02 0.002044 0.441E-04 19296.0549
44 -225.606457 0.383E-03 0.137680 0.357E-02 0.002053 0.438E-04 19440.2184
45 -225.606412 0.377E-03 0.137200 0.352E-02 0.002049 0.430E-04 19514.2409
46 -225.606435 0.369E-03 0.137273 0.344E-02 0.002054 0.423E-04 19603.6415
47 -225.606516 0.370E-03 0.138076 0.347E-02 0.002062 0.422E-04 19662.2025
48 -225.606522 0.362E-03 0.138209 0.339E-02 0.002061 0.413E-04 19823.8076
49 -225.606463 0.360E-03 0.137590 0.338E-02 0.002055 0.408E-04 19965.3272
50 -225.606472 0.353E-03 0.137639 0.332E-02 0.002056 0.400E-04 20022.1257
51 -225.606462 0.346E-03 0.137667 0.325E-02 0.002054 0.393E-04 20225.3279
52 -225.606515 0.343E-03 0.138172 0.323E-02 0.002059 0.390E-04 20319.9419
53 -225.606522 0.337E-03 0.138372 0.317E-02 0.002059 0.382E-04 20377.8650
54 -225.606515 0.330E-03 0.138278 0.311E-02 0.002058 0.375E-04 20517.6610
55 -225.606617 0.340E-03 0.139199 0.319E-02 0.002070 0.386E-04 20599.2719
56 -225.606649 0.335E-03 0.139663 0.316E-02 0.002071 0.379E-04 20651.3770
57 -225.606690 0.332E-03 0.140113 0.314E-02 0.002075 0.374E-04 20675.5716
58 -225.606723 0.328E-03 0.140369 0.309E-02 0.002079 0.370E-04 20743.7054
60 -225.606711 0.323E-03 0.140296 0.304E-02 0.002077 0.366E-04 20880.3563
61 -225.606695 0.318E-03 0.140132 0.300E-02 0.002076 0.360E-04 20983.1445
62 -225.606696 0.313E-03 0.140204 0.295E-02 0.002075 0.355E-04 21129.9885
63 -225.606702 0.308E-03 0.140202 0.290E-02 0.002076 0.349E-04 21235.6268
65 -225.606804 0.307E-03 0.141090 0.288E-02 0.002089 0.350E-04 21292.7922
67 -225.606829 0.301E-03 0.141332 0.283E-02 0.002091 0.341E-04 21389.4498
68 -225.606838 0.297E-03 0.141370 0.279E-02 0.002093 0.337E-04 21481.7515
69 -225.606831 0.292E-03 0.141370 0.275E-02 0.002091 0.332E-04 21599.8970
71 -225.606824 0.290E-03 0.141297 0.272E-02 0.002090 0.331E-04 21740.2865
72 -225.606780 0.290E-03 0.140910 0.271E-02 0.002085 0.330E-04 21802.9921
73 -225.606809 0.287E-03 0.141123 0.268E-02 0.002089 0.328E-04 21827.5598
74 -225.606761 0.287E-03 0.140720 0.268E-02 0.002083 0.329E-04 21958.1569
75 -225.606797 0.286E-03 0.141046 0.266E-02 0.002087 0.327E-04 21996.4994
76 -225.606824 0.283E-03 0.141286 0.264E-02 0.002091 0.324E-04 22076.1913
77 -225.606824 0.279E-03 0.141279 0.260E-02 0.002091 0.320E-04 22189.0478
78 -225.606772 0.281E-03 0.140854 0.260E-02 0.002084 0.323E-04 22321.7550
79 -225.606781 0.277E-03 0.140961 0.257E-02 0.002085 0.319E-04 22389.3112
80 -225.606772 0.274E-03 0.140901 0.254E-02 0.002083 0.315E-04 22493.4179
81 -225.606733 0.273E-03 0.140529 0.254E-02 0.002079 0.314E-04 22537.5566
83 -225.606815 0.273E-03 0.141198 0.253E-02 0.002089 0.316E-04 22679.3972
84 -225.606828 0.270E-03 0.141416 0.251E-02 0.002090 0.312E-04 22785.4399
85 -225.606773 0.273E-03 0.140906 0.253E-02 0.002084 0.315E-04 22876.7856
86 -225.606782 0.270E-03 0.141000 0.250E-02 0.002084 0.311E-04 22895.5276
87 -225.606770 0.267E-03 0.140831 0.248E-02 0.002084 0.307E-04 23049.6625
89 -225.606813 0.267E-03 0.141166 0.249E-02 0.002089 0.306E-04 23148.1005
90 -225.606833 0.264E-03 0.141309 0.246E-02 0.002092 0.304E-04 23188.9170
91 -225.606849 0.262E-03 0.141525 0.245E-02 0.002093 0.300E-04 23255.3744
92 -225.606820 0.261E-03 0.141206 0.244E-02 0.002091 0.299E-04 23397.4523
93 -225.606834 0.258E-03 0.141394 0.242E-02 0.002092 0.296E-04 23503.0285
95 -225.606825 0.253E-03 0.141238 0.237E-02 0.002091 0.290E-04 23562.9146
96 -225.606844 0.252E-03 0.141322 0.235E-02 0.002095 0.289E-04 23633.7659
97 -225.606797 0.254E-03 0.140880 0.237E-02 0.002090 0.291E-04 23756.9897
100 -225.606763 0.248E-03 0.140532 0.231E-02 0.002086 0.285E-04 23898.5180
101 -225.606767 0.245E-03 0.140539 0.229E-02 0.002087 0.282E-04 23945.2749
103 -225.606727 0.244E-03 0.140122 0.227E-02 0.002083 0.280E-04 24011.9994
104 -225.606722 0.241E-03 0.140101 0.225E-02 0.002082 0.278E-04 24239.6671
105 -225.606680 0.243E-03 0.139727 0.226E-02 0.002077 0.279E-04 24325.2524
107 -225.606686 0.242E-03 0.139842 0.225E-02 0.002077 0.279E-04 24387.4489
110 -225.606634 0.237E-03 0.139283 0.221E-02 0.002072 0.273E-04 24502.9049
111 -225.606651 0.236E-03 0.139493 0.220E-02 0.002073 0.271E-04 24611.4756
112 -225.606650 0.234E-03 0.139477 0.218E-02 0.002073 0.269E-04 24685.2690
113 -225.606672 0.233E-03 0.139742 0.218E-02 0.002075 0.267E-04 24766.7625
114 -225.606688 0.231E-03 0.139894 0.217E-02 0.002077 0.265E-04 24876.4467
115 -225.606742 0.236E-03 0.140468 0.222E-02 0.002082 0.267E-04 24980.2745
117 -225.606734 0.232E-03 0.140351 0.219E-02 0.002081 0.263E-04 24988.1340
118 -225.606777 0.234E-03 0.140865 0.223E-02 0.002085 0.263E-04 25043.8596
120 -225.606785 0.230E-03 0.140929 0.219E-02 0.002086 0.259E-04 25193.6987
122 -225.606809 0.232E-03 0.141126 0.222E-02 0.002088 0.260E-04 25301.7140
123 -225.606801 0.230E-03 0.141021 0.220E-02 0.002088 0.258E-04 25400.8095
124 -225.606792 0.229E-03 0.140989 0.218E-02 0.002086 0.257E-04 25542.9298
125 -225.606767 0.228E-03 0.140767 0.218E-02 0.002083 0.256E-04 25663.9235
126 -225.606753 0.227E-03 0.140594 0.217E-02 0.002082 0.254E-04 25755.5787
128 -225.606735 0.224E-03 0.140424 0.214E-02 0.002080 0.251E-04 25920.1234
131 -225.606707 0.222E-03 0.140203 0.212E-02 0.002076 0.250E-04 26034.8377
132 -225.606751 0.225E-03 0.140592 0.214E-02 0.002082 0.254E-04 26043.2274
134 -225.606778 0.222E-03 0.140800 0.211E-02 0.002085 0.251E-04 26117.1713
135 -225.606759 0.222E-03 0.140695 0.210E-02 0.002082 0.251E-04 26180.9858
136 -225.606751 0.220E-03 0.140625 0.208E-02 0.002081 0.249E-04 26270.9940
137 -225.606758 0.219E-03 0.140735 0.207E-02 0.002081 0.247E-04 26389.7160
138 -225.606759 0.217E-03 0.140770 0.206E-02 0.002081 0.246E-04 26477.3016
139 -225.606752 0.216E-03 0.140701 0.204E-02 0.002080 0.244E-04 26528.6181
141 -225.606747 0.213E-03 0.140562 0.202E-02 0.002081 0.241E-04 26582.1028
142 -225.606766 0.212E-03 0.140700 0.201E-02 0.002083 0.241E-04 26634.4517
143 -225.606782 0.211E-03 0.140870 0.200E-02 0.002085 0.239E-04 26739.2565
144 -225.606782 0.210E-03 0.140894 0.199E-02 0.002085 0.238E-04 26834.0376
145 -225.606787 0.208E-03 0.140943 0.198E-02 0.002085 0.236E-04 26875.8715
146 -225.606782 0.207E-03 0.140937 0.196E-02 0.002084 0.235E-04 26944.3925
147 -225.606786 0.206E-03 0.140966 0.195E-02 0.002085 0.233E-04 27060.1737
148 -225.606800 0.205E-03 0.141125 0.194E-02 0.002086 0.232E-04 27087.0970
149 -225.606785 0.204E-03 0.140998 0.193E-02 0.002084 0.231E-04 27190.8536
151 -225.606726 0.206E-03 0.140499 0.194E-02 0.002077 0.234E-04 27301.7008
152 -225.606722 0.204E-03 0.140471 0.193E-02 0.002077 0.232E-04 27412.1647
153 -225.606763 0.207E-03 0.140854 0.196E-02 0.002081 0.236E-04 27443.5663
154 -225.606747 0.206E-03 0.140691 0.195E-02 0.002080 0.235E-04 27575.4632
155 -225.606756 0.205E-03 0.140819 0.194E-02 0.002080 0.233E-04 27765.2773
156 -225.606731 0.206E-03 0.140571 0.194E-02 0.002078 0.233E-04 27798.9618
158 -225.606725 0.203E-03 0.140580 0.192E-02 0.002076 0.231E-04 27931.5382
159 -225.606734 0.202E-03 0.140742 0.192E-02 0.002076 0.229E-04 28016.9867
160 -225.606723 0.201E-03 0.140596 0.191E-02 0.002076 0.228E-04 28034.8784
162 -225.606704 0.200E-03 0.140408 0.190E-02 0.002074 0.226E-04 28161.7126
164 -225.606731 0.202E-03 0.140598 0.190E-02 0.002077 0.229E-04 28269.3955
165 -225.606730 0.200E-03 0.140577 0.189E-02 0.002077 0.228E-04 28366.0862
167 -225.606730 0.199E-03 0.140548 0.187E-02 0.002078 0.227E-04 28386.3817
168 -225.606716 0.198E-03 0.140444 0.187E-02 0.002076 0.226E-04 28513.7247
170 -225.606686 0.197E-03 0.140101 0.186E-02 0.002073 0.224E-04 28660.1577
171 -225.606678 0.196E-03 0.140041 0.185E-02 0.002072 0.223E-04 28738.8387
172 -225.606673 0.195E-03 0.139952 0.184E-02 0.002072 0.222E-04 28890.6220
174 -225.606668 0.193E-03 0.139856 0.182E-02 0.002073 0.220E-04 28989.9421
175 -225.606642 0.194E-03 0.139587 0.183E-02 0.002070 0.220E-04 29087.5898
177 -225.606641 0.191E-03 0.139571 0.181E-02 0.002070 0.218E-04 29213.4581
179 -225.606626 0.191E-03 0.139467 0.181E-02 0.002068 0.218E-04 29263.2687
181 -225.606645 0.190E-03 0.139614 0.179E-02 0.002070 0.216E-04 29348.7576
182 -225.606619 0.190E-03 0.139369 0.180E-02 0.002067 0.217E-04 29444.6234
184 -225.606636 0.189E-03 0.139567 0.178E-02 0.002068 0.215E-04 29509.0847
185 -225.606628 0.188E-03 0.139480 0.178E-02 0.002067 0.214E-04 29515.9702
186 -225.606641 0.187E-03 0.139585 0.177E-02 0.002069 0.213E-04 29566.9953
187 -225.606645 0.186E-03 0.139585 0.176E-02 0.002070 0.212E-04 29638.6594
188 -225.606649 0.186E-03 0.139642 0.175E-02 0.002070 0.211E-04 29689.4397
190 -225.606653 0.184E-03 0.139680 0.173E-02 0.002071 0.209E-04 29794.0385
191 -225.606652 0.183E-03 0.139629 0.172E-02 0.002071 0.208E-04 29862.8519
192 -225.606651 0.182E-03 0.139614 0.171E-02 0.002071 0.207E-04 29919.7573
193 -225.606664 0.181E-03 0.139715 0.171E-02 0.002073 0.206E-04 30008.0899
194 -225.606660 0.180E-03 0.139680 0.170E-02 0.002072 0.205E-04 30121.8761
195 -225.606651 0.180E-03 0.139610 0.169E-02 0.002071 0.205E-04 30145.4590
197 -225.606649 0.178E-03 0.139579 0.168E-02 0.002071 0.203E-04 30269.4974
199 -225.606653 0.179E-03 0.139630 0.169E-02 0.002071 0.204E-04 30377.8233
201 -225.606659 0.178E-03 0.139672 0.167E-02 0.002072 0.202E-04 30389.4883
203 -225.606653 0.176E-03 0.139616 0.166E-02 0.002071 0.200E-04 30497.8942
205 -225.606631 0.175E-03 0.139426 0.165E-02 0.002069 0.199E-04 30586.9370
207 -225.606635 0.173E-03 0.139406 0.163E-02 0.002070 0.198E-04 30625.2537
209 -225.606661 0.173E-03 0.139654 0.163E-02 0.002073 0.197E-04 30711.8091
210 -225.606637 0.174E-03 0.139409 0.164E-02 0.002070 0.197E-04 30751.0412
213 -225.606618 0.172E-03 0.139256 0.162E-02 0.002068 0.196E-04 30832.7630
214 -225.606607 0.171E-03 0.139175 0.161E-02 0.002067 0.195E-04 30854.5970
215 -225.606629 0.172E-03 0.139342 0.162E-02 0.002070 0.196E-04 30936.1271
216 -225.606629 0.171E-03 0.139349 0.161E-02 0.002069 0.195E-04 30979.0319
217 -225.606632 0.170E-03 0.139401 0.160E-02 0.002069 0.195E-04 31073.4824
218 -225.606625 0.170E-03 0.139336 0.160E-02 0.002069 0.194E-04 31130.0887
219 -225.606631 0.169E-03 0.139430 0.159E-02 0.002069 0.193E-04 31187.9782
220 -225.606625 0.168E-03 0.139360 0.159E-02 0.002068 0.192E-04 31205.7610
221 -225.606636 0.168E-03 0.139493 0.158E-02 0.002069 0.192E-04 31323.3394
223 -225.606626 0.167E-03 0.139417 0.157E-02 0.002068 0.190E-04 31355.6755
226 -225.606604 0.165E-03 0.139223 0.155E-02 0.002065 0.188E-04 31462.4783
227 -225.606644 0.169E-03 0.139605 0.159E-02 0.002070 0.193E-04 31502.3627
228 -225.606647 0.168E-03 0.139622 0.159E-02 0.002070 0.192E-04 31556.5825
229 -225.606637 0.168E-03 0.139519 0.158E-02 0.002069 0.192E-04 31685.1069
230 -225.606633 0.167E-03 0.139486 0.158E-02 0.002069 0.191E-04 31701.2806
231 -225.606625 0.167E-03 0.139419 0.157E-02 0.002068 0.190E-04 31766.6394
232 -225.606618 0.166E-03 0.139395 0.156E-02 0.002066 0.190E-04 31877.0163
234 -225.606645 0.166E-03 0.139670 0.156E-02 0.002069 0.190E-04 31907.9000
235 -225.606652 0.165E-03 0.139739 0.156E-02 0.002070 0.189E-04 31966.5445
237 -225.606633 0.165E-03 0.139553 0.155E-02 0.002068 0.188E-04 32033.2118
239 -225.606656 0.164E-03 0.139756 0.155E-02 0.002071 0.187E-04 32051.5828
241 -225.606663 0.165E-03 0.139820 0.155E-02 0.002072 0.188E-04 32114.6565
242 -225.606648 0.165E-03 0.139669 0.155E-02 0.002070 0.188E-04 32176.5237
244 -225.606654 0.164E-03 0.139745 0.154E-02 0.002070 0.187E-04 32261.1210
247 -225.606651 0.163E-03 0.139723 0.154E-02 0.002070 0.185E-04 32313.9644
248 -225.606660 0.162E-03 0.139786 0.153E-02 0.002071 0.185E-04 32400.1654
250 -225.606668 0.162E-03 0.139846 0.152E-02 0.002073 0.185E-04 32460.1933
251 -225.606665 0.161E-03 0.139842 0.152E-02 0.002072 0.184E-04 32533.0564
253 -225.606684 0.161E-03 0.140024 0.151E-02 0.002074 0.184E-04 32621.8985
254 -225.606670 0.161E-03 0.139944 0.151E-02 0.002072 0.184E-04 32684.9408
256 -225.606664 0.160E-03 0.139868 0.150E-02 0.002072 0.183E-04 32760.8239
257 -225.606667 0.159E-03 0.139887 0.149E-02 0.002072 0.182E-04 32809.1218
258 -225.606685 0.159E-03 0.140051 0.150E-02 0.002074 0.182E-04 32886.6672
260 -225.606688 0.159E-03 0.140064 0.149E-02 0.002074 0.182E-04 32995.8397
262 -225.606672 0.158E-03 0.139935 0.148E-02 0.002072 0.181E-04 33031.2098
263 -225.606682 0.158E-03 0.139992 0.148E-02 0.002074 0.182E-04 33116.4847
264 -225.606675 0.158E-03 0.139915 0.148E-02 0.002073 0.181E-04 33161.8772
266 -225.606689 0.157E-03 0.140051 0.147E-02 0.002075 0.180E-04 33245.6245
267 -225.606684 0.156E-03 0.140015 0.146E-02 0.002074 0.179E-04 33319.6653
268 -225.606692 0.156E-03 0.140113 0.146E-02 0.002075 0.179E-04 33364.3296
269 -225.606675 0.156E-03 0.139978 0.146E-02 0.002073 0.179E-04 33381.1259
270 -225.606665 0.156E-03 0.139908 0.146E-02 0.002071 0.179E-04 33457.8192
271 -225.606659 0.155E-03 0.139870 0.145E-02 0.002070 0.179E-04 33492.8563
272 -225.606655 0.155E-03 0.139815 0.145E-02 0.002070 0.178E-04 33499.5443
274 -225.606647 0.154E-03 0.139739 0.144E-02 0.002069 0.177E-04 33593.2262
276 -225.606644 0.153E-03 0.139728 0.143E-02 0.002069 0.176E-04 33666.1473
277 -225.606641 0.152E-03 0.139713 0.142E-02 0.002068 0.175E-04 33740.7243
279 -225.606639 0.151E-03 0.139662 0.141E-02 0.002068 0.174E-04 33771.9462
280 -225.606658 0.152E-03 0.139835 0.142E-02 0.002071 0.175E-04 33822.1030
281 -225.606675 0.152E-03 0.140001 0.142E-02 0.002072 0.176E-04 33849.7189
284 -225.606682 0.151E-03 0.140057 0.142E-02 0.002073 0.174E-04 33950.6448
286 -225.606686 0.150E-03 0.140067 0.141E-02 0.002074 0.173E-04 34021.5746
288 -225.606682 0.150E-03 0.140043 0.140E-02 0.002073 0.172E-04 34126.8727
290 -225.606679 0.149E-03 0.140013 0.139E-02 0.002073 0.171E-04 34200.3191
293 -225.606691 0.149E-03 0.140129 0.139E-02 0.002074 0.172E-04 34309.9043
294 -225.606705 0.149E-03 0.140225 0.139E-02 0.002076 0.172E-04 34381.8216
296 -225.606710 0.148E-03 0.140308 0.138E-02 0.002076 0.171E-04 34440.7392
297 -225.606726 0.149E-03 0.140449 0.139E-02 0.002078 0.172E-04 34527.5737
298 -225.606722 0.148E-03 0.140433 0.138E-02 0.002078 0.171E-04 34544.7232
301 -225.606709 0.148E-03 0.140298 0.138E-02 0.002076 0.170E-04 34663.9227
303 -225.606705 0.147E-03 0.140269 0.137E-02 0.002076 0.169E-04 34725.7068
304 -225.606711 0.147E-03 0.140335 0.137E-02 0.002076 0.169E-04 34737.2897
305 -225.606714 0.146E-03 0.140408 0.137E-02 0.002076 0.168E-04 34792.5865
306 -225.606712 0.146E-03 0.140403 0.136E-02 0.002076 0.168E-04 34876.7941
307 -225.606704 0.145E-03 0.140331 0.136E-02 0.002075 0.168E-04 34906.0844
310 -225.606704 0.144E-03 0.140351 0.135E-02 0.002075 0.166E-04 35021.3672
311 -225.606713 0.144E-03 0.140404 0.134E-02 0.002076 0.166E-04 35102.2528
312 -225.606713 0.144E-03 0.140417 0.134E-02 0.002076 0.166E-04 35145.2642
313 -225.606702 0.144E-03 0.140325 0.134E-02 0.002075 0.166E-04 35179.1397
315 -225.606717 0.143E-03 0.140447 0.133E-02 0.002076 0.165E-04 35225.2951
316 -225.606712 0.143E-03 0.140410 0.133E-02 0.002076 0.165E-04 35255.8384
319 -225.606690 0.142E-03 0.140173 0.133E-02 0.002074 0.164E-04 35374.4223
320 -225.606698 0.142E-03 0.140292 0.133E-02 0.002074 0.164E-04 35433.7331
322 -225.606694 0.141E-03 0.140223 0.132E-02 0.002074 0.163E-04 35496.9340
324 -225.606703 0.141E-03 0.140296 0.132E-02 0.002075 0.162E-04 35530.5875
325 -225.606692 0.141E-03 0.140191 0.132E-02 0.002074 0.162E-04 35592.9221
326 -225.606696 0.140E-03 0.140231 0.131E-02 0.002074 0.162E-04 35616.2958
329 -225.606699 0.139E-03 0.140239 0.130E-02 0.002075 0.160E-04 35729.2511
331 -225.606697 0.139E-03 0.140234 0.130E-02 0.002075 0.159E-04 35818.1953
333 -225.606674 0.139E-03 0.139997 0.130E-02 0.002072 0.160E-04 35856.8061
335 -225.606671 0.138E-03 0.139983 0.129E-02 0.002072 0.159E-04 35883.2252
338 -225.606703 0.138E-03 0.140291 0.130E-02 0.002075 0.159E-04 35923.8506
339 -225.606704 0.138E-03 0.140311 0.129E-02 0.002075 0.158E-04 35948.4534
340 -225.606713 0.138E-03 0.140396 0.129E-02 0.002076 0.158E-04 35952.3905
341 -225.606715 0.137E-03 0.140383 0.129E-02 0.002077 0.158E-04 36016.1766
344 -225.606693 0.137E-03 0.140161 0.128E-02 0.002074 0.157E-04 36092.4504
346 -225.606691 0.136E-03 0.140162 0.128E-02 0.002074 0.157E-04 36140.6449
347 -225.606697 0.136E-03 0.140225 0.128E-02 0.002075 0.156E-04 36172.1101
348 -225.606699 0.136E-03 0.140245 0.127E-02 0.002075 0.156E-04 36209.2002
349 -225.606707 0.136E-03 0.140298 0.127E-02 0.002076 0.156E-04 36270.9022
350 -225.606709 0.135E-03 0.140322 0.127E-02 0.002076 0.155E-04 36297.0952
352 -225.606698 0.135E-03 0.140250 0.126E-02 0.002074 0.155E-04 36393.3648
356 -225.606715 0.135E-03 0.140426 0.127E-02 0.002076 0.155E-04 36444.9601
357 -225.606709 0.135E-03 0.140360 0.126E-02 0.002076 0.154E-04 36497.4659
358 -225.606722 0.135E-03 0.140477 0.127E-02 0.002077 0.155E-04 36523.9527
359 -225.606725 0.135E-03 0.140513 0.126E-02 0.002077 0.154E-04 36555.2695
360 -225.606731 0.134E-03 0.140562 0.126E-02 0.002078 0.154E-04 36628.9686
361 -225.606730 0.134E-03 0.140565 0.126E-02 0.002078 0.154E-04 36651.6424
363 -225.606724 0.133E-03 0.140493 0.125E-02 0.002077 0.153E-04 36765.8668
364 -225.606727 0.133E-03 0.140510 0.125E-02 0.002078 0.152E-04 36798.1775
367 -225.606737 0.132E-03 0.140617 0.124E-02 0.002079 0.152E-04 36853.9618
369 -225.606754 0.132E-03 0.140755 0.124E-02 0.002081 0.152E-04 36877.9310
370 -225.606754 0.132E-03 0.140755 0.124E-02 0.002081 0.152E-04 36905.3086
371 -225.606749 0.132E-03 0.140712 0.123E-02 0.002080 0.151E-04 36991.7357
372 -225.606748 0.131E-03 0.140705 0.123E-02 0.002080 0.151E-04 37007.2191
374 -225.606757 0.131E-03 0.140804 0.123E-02 0.002081 0.150E-04 37144.8224
375 -225.606759 0.131E-03 0.140808 0.122E-02 0.002081 0.150E-04 37325.0850
384 -225.606754 0.129E-03 0.140836 0.120E-02 0.002080 0.148E-04 37331.0611
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.079883945848777E-003
-------
.. >>>>> [ RES MEM : 48.554043 GB ] [ VIRT MEM : 64.426430 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85093.129609 s ] [ CPU TIME: 4844423.583215 s ] <<<<< ..
* Number of generators 83885678
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 48.554054 GB ] [ VIRT MEM : 64.426430 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85095.473512 s ] [ CPU TIME: 4844425.926595 s ] <<<<< ..
* Number of selectors 83885678
* pt2_n_tasks_max 638
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9784052769164886
Summary at N_det = 83886080
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.59006168
# PT2 -0.01669200 0.00012859
# rPT2 -0.01665736 0.00012832
#
# E+PT2 -225.60675368 0.00012859
# E+rPT2 -225.60671904 0.00012832
# ============ =============================
N_det = 83886080
N_states = 1
* State 1
< S^2 > = 1.319125638915543E-003
E = -225.590061682910
Variance = 0.140836318925677 +/- 1.204996090435784E-003
PT norm = 4.560574465841751E-002 +/- 1.618734870090365E-004
PT2 = -1.669200120146599E-002 +/- 1.285857732196974E-004
rPT2 = -1.665735583448556E-002 +/- 1.283188848311878E-004
E+PT2 = -225.606753684111 +/- 1.285857732196974E-004
E+rPT2 = -225.606719038744 +/- 1.283188848311878E-004
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 51.696308 GB ] [ VIRT MEM : 64.430164 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85133.498490 s ] [ CPU TIME: 4848460.542998 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 = 163.504349571213
Ven = -853.131568526670
Vee = 238.572225471079
Vecp = 0.000000000000000E+000
T = 225.464931801469
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 51.696404 GB ] [ VIRT MEM : 64.430164 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85553.763908 s ] [ CPU TIME: 4902250.434822 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 51.696419 GB ] [ VIRT MEM : 64.430164 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85553.795940 s ] [ CPU TIME: 4902254.500450 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 51.696419 GB ] [ VIRT MEM : 64.430164 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85553.843385 s ] [ CPU TIME: 4902260.517964 s ] <<<<< ..
Wall time: 23:46:03

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@ -0,0 +1,679 @@
Master : irene5295
Slaves : irene5303,irene5618,irene5574,irene6241,irene6255,irene6245,irene6246,irene6249,irene6247
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Warning:
Two-electron integrals were not saved to disk in a previous run.
If the 4-index transformation takes time, you may consider
killing this job and running
qp_run four_idx_transform pyridazine_opt
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 26/06/2021 19:03:53
===============
Quantum Package
===============
Git Commit: Merge branch 'master' into dev
Git Date : Sat Jun 19 00:36:08 2021 +0200
Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
EZFIO Dir : pyridazine_opt
Task server running : tcp://10.131.9.36:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.015263 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000285 s ] [ CPU TIME: 0.043662 s ] <<<<< ..
* mo_num 104
MO map initialized: 14908530
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018845 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.045155 s ] [ CPU TIME: 0.297873 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019024 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.050165 s ] [ CPU TIME: 0.931270 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019024 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.060464 s ] [ CPU TIME: 2.239356 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019024 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.069482 s ] [ CPU TIME: 3.385177 s ] <<<<< ..
AO map initialized : 18638565
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019260 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.073912 s ] [ CPU TIME: 3.942774 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019260 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.074578 s ] [ CPU TIME: 4.030947 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019321 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.087802 s ] [ CPU TIME: 5.688479 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019321 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.088649 s ] [ CPU TIME: 5.799426 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019379 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.094193 s ] [ CPU TIME: 6.464903 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019432 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.098930 s ] [ CPU TIME: 7.015219 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019432 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.100309 s ] [ CPU TIME: 7.191078 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019592 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.104451 s ] [ CPU TIME: 7.707214 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.022068 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.177180 s ] [ CPU TIME: 13.085594 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022297 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.184647 s ] [ CPU TIME: 14.038666 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022354 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.200151 s ] [ CPU TIME: 16.008624 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022366 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.210153 s ] [ CPU TIME: 17.279775 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022388 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.220471 s ] [ CPU TIME: 18.591126 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.688729 -1.225325
C 6.000000 0.000000 -0.688729 -1.225325
C 6.000000 0.000000 1.319090 0.018592
C 6.000000 0.000000 -1.319090 0.018592
N 7.000000 0.000000 0.667971 1.180619
N 7.000000 0.000000 -0.667971 1.180619
H 1.000000 0.000000 2.396137 0.102130
H 1.000000 0.000000 -2.396137 0.102130
H 1.000000 0.000000 1.264794 -2.137705
H 1.000000 0.000000 -1.264794 -2.137705
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0790 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 113.952541351318 MB
Number of AO integrals : 9789809
cpu time : 360.295230000000 s
wall time : 3.10808181762695 s ( x 115.922054547164 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.162369 GB ] [ VIRT MEM : 8.992683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.179639 s ] [ CPU TIME: 363.740057 s ] <<<<< ..
Read mo_coef
Buffers : 39.22267 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 1.090637 GB ] [ VIRT MEM : 12.730949 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.265188 s ] [ CPU TIME: 371.875398 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 1.090637 GB ] [ VIRT MEM : 12.730949 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.266017 s ] [ CPU TIME: 371.984710 s ] <<<<< ..
45.45454 % in 3.93135309219360 s 284.341464996338 MB
Molecular integrals provided:
Size of MO map 284.339595794678 MB
Number of MO integrals: 14904911
cpu time : 466.914517000000 s
wall time : 4.89308285713196 s ( x 95.4233824835899 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.181248 GB ] [ VIRT MEM : 10.041122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.073165 s ] [ CPU TIME: 830.901388 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 1.181248 GB ] [ VIRT MEM : 10.041122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.074653 s ] [ CPU TIME: 831.091332 s ] <<<<< ..
* mo_label MCSCF
* Number of determinants 83886080
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.181248 GB ] [ VIRT MEM : 10.041122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.120988 s ] [ CPU TIME: 836.975878 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.181248 GB ] [ VIRT MEM : 10.041122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.122129 s ] [ CPU TIME: 837.115494 s ] <<<<< ..
* Dimension of the psi arrays 83886080
Starting slaves
Read psi_det
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 6.185081 GB ] [ VIRT MEM : 15.042107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 284.941861 s ] [ CPU TIME: 4109.464711 s ] <<<<< ..
Read psi_coef 83886080 1
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 7.435261 GB ] [ VIRT MEM : 16.293091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 353.354340 s ] [ CPU TIME: 4958.495282 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 7.435261 GB ] [ VIRT MEM : 16.293091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 353.358624 s ] [ CPU TIME: 4958.495617 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.435261 GB ] [ VIRT MEM : 16.293091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 353.359308 s ] [ CPU TIME: 4958.495899 s ] <<<<< ..
Read n_states_diag
* Number of unique alpha determinants 3258148
* Number of unique beta determinants 3257869
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 21.043194 GB ] [ VIRT MEM : 35.810131 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 449.691653 s ] [ CPU TIME: 9283.955578 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 21.043194 GB ] [ VIRT MEM : 35.810131 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 449.694871 s ] [ CPU TIME: 9284.290968 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 21.043194 GB ] [ VIRT MEM : 35.810131 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 449.715438 s ] [ CPU TIME: 9286.409893 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 21.054459 GB ] [ VIRT MEM : 35.865616 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 450.034770 s ] [ CPU TIME: 9324.338239 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 21.054459 GB ] [ VIRT MEM : 35.865616 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 450.035777 s ] [ CPU TIME: 9324.338560 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 21.056404 GB ] [ VIRT MEM : 35.865616 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 450.143250 s ] [ CPU TIME: 9338.047026 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 20.494453 GB ] [ VIRT MEM : 30.382286 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5002.537158 s ] [ CPU TIME: 15421.856255 s ] <<<<< ..
.. >>>>> [ RES MEM : 20.494453 GB ] [ VIRT MEM : 30.382286 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5002.537333 s ] [ CPU TIME: 15421.856398 s ] <<<<< ..
* Nuclear repulsion energy 208.2702932734800
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 20.494453 GB ] [ VIRT MEM : 30.382286 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5002.556701 s ] [ CPU TIME: 15421.856805 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 25.182426 GB ] [ VIRT MEM : 35.072247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5007.150165 s ] [ CPU TIME: 15451.306379 s ] <<<<< ..
.. >>>>> [ RES MEM : 25.184021 GB ] [ VIRT MEM : 35.072380 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5007.310096 s ] [ CPU TIME: 15462.566839 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 27.635426 GB ] [ VIRT MEM : 37.467331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5024.115207 s ] [ CPU TIME: 15624.341765 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 27.635426 GB ] [ VIRT MEM : 37.467331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5024.185557 s ] [ CPU TIME: 15624.342236 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 27.635429 GB ] [ VIRT MEM : 37.467331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5024.201394 s ] [ CPU TIME: 15624.342706 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 27.635429 GB ] [ VIRT MEM : 37.467331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5024.222512 s ] [ CPU TIME: 15624.343149 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 27.635429 GB ] [ VIRT MEM : 37.467331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5024.246219 s ] [ CPU TIME: 15624.343515 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 27.635429 GB ] [ VIRT MEM : 37.467331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5024.263981 s ] [ CPU TIME: 15624.343926 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 27.635429 GB ] [ VIRT MEM : 37.467331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5024.282320 s ] [ CPU TIME: 15624.344254 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 27.635429 GB ] [ VIRT MEM : 37.467331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5024.297179 s ] [ CPU TIME: 15624.344578 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: csf_based ] <<<<< ..
.. >>>>> [ RES MEM : 27.652000 GB ] [ VIRT MEM : 37.467331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5024.325605 s ] [ CPU TIME: 15627.911170 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 27.652000 GB ] [ VIRT MEM : 37.467331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5024.341307 s ] [ CPU TIME: 15629.908898 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 27.652000 GB ] [ VIRT MEM : 37.467331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5024.350918 s ] [ CPU TIME: 15631.129991 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 30.152058 GB ] [ VIRT MEM : 39.967823 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5025.119371 s ] [ CPU TIME: 15651.175036 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 30.772610 GB ] [ VIRT MEM : 40.593315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5026.080447 s ] [ CPU TIME: 15774.069724 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 30.772610 GB ] [ VIRT MEM : 40.593315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5026.135329 s ] [ CPU TIME: 15781.043069 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 30.772610 GB ] [ VIRT MEM : 40.593315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5026.158835 s ] [ CPU TIME: 15784.029440 s ] <<<<< ..
.. >>>>> [ RES MEM : 30.772610 GB ] [ VIRT MEM : 40.593315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5026.159096 s ] [ CPU TIME: 15784.063559 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83886080
* Number of threads for diagonalization 128
* Memory(Gb) 134.6019474752247
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.5296017499 0.002553 0.106E-02
1 -263.5369029136 0.002145 0.330E-04
2 -263.5370282737 0.002153 0.519E-05
3 -263.5370478525 0.002162 0.134E-05
4 -263.5370543624 0.002162 0.384E-06
5 -263.5370560519 0.002160 0.109E-06
6 -263.5370565059 0.002160 0.319E-07
7 -263.5370566427 0.002160 0.922E-08
8 -263.5370566807 0.002161 0.256E-08
9 -263.5370566906 0.002161 0.646E-09
10 -263.5370566932 0.002161 0.166E-09
11 -263.5370566938 0.002161 0.458E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 122.131279 GB ] [ VIRT MEM : 145.771313 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50313.207778 s ] [ CPU TIME: 83374.007858 s ] <<<<< ..
.. >>>>> [ RES MEM : 30.256336 GB ] [ VIRT MEM : 42.643852 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50321.309230 s ] [ CPU TIME: 83382.099752 s ] <<<<< ..
* Energy of state 1 -263.5370566938479
* S^2 of state 1 0.2160736412812149E-02
* Saved determinants 83886080
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 27.125957 GB ] [ VIRT MEM : 39.518562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50809.845918 s ] [ CPU TIME: 87360.717824 s ] <<<<< ..
* Number of generators 83885761
* Number of comb teeth 100
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 30.541821 GB ] [ VIRT MEM : 42.908707 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50812.863418 s ] [ CPU TIME: 87363.701924 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 31.170177 GB ] [ VIRT MEM : 43.534199 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50814.028901 s ] [ CPU TIME: 87487.850430 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 31.170177 GB ] [ VIRT MEM : 43.534199 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50814.042709 s ] [ CPU TIME: 87487.850953 s ] <<<<< ..
.. >>>>> [ RES MEM : 31.150341 GB ] [ VIRT MEM : 43.482090 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50865.497341 s ] [ CPU TIME: 88095.465867 s ] <<<<< ..
* Number of selectors 83885761
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 42.416714 GB ] [ VIRT MEM : 54.733582 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50871.535570 s ] [ CPU TIME: 88147.713577 s ] <<<<< ..
* Number of core MOs 6
* pt2_n_tasks_max 870
* PT2 Energy denominator -263.5370566938479
.. >>>>> [ RES MEM : 50.233139 GB ] [ VIRT MEM : 62.550816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50942.944952 s ] [ CPU TIME: 94795.071958 s ] <<<<< ..
* Number of generators 83885761
* Number of comb teeth 100
.. >>>>> [ RES MEM : 50.233139 GB ] [ VIRT MEM : 62.550816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50944.694846 s ] [ CPU TIME: 94796.821771 s ] <<<<< ..
* Number of selectors 83885761
* pt2_n_tasks_max 870
* Number of tasks 84578291
* Number of fragmented tasks 13620
* Number of threads for PT2 128
* Memory (Gb) 67.16106432851404
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
* Number of active MOs 98
Active MOs:
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
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 86.744499 GB ] [ VIRT MEM : 119.737011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51170.677415 s ] [ CPU TIME: 99836.821174 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 105.863861 GB ] [ VIRT MEM : 145.116718 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51181.607120 s ] [ CPU TIME: 101061.447917 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 105.982098 GB ] [ VIRT MEM : 145.116718 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51181.643397 s ] [ CPU TIME: 101066.092253 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 105.987385 GB ] [ VIRT MEM : 145.116718 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51181.645324 s ] [ CPU TIME: 101066.342898 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 106.069942 GB ] [ VIRT MEM : 145.125023 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51181.675745 s ] [ CPU TIME: 101070.230843 s ] <<<<< ..
3 -263.564698 0.194E-02 0.219937 0.165E-01 0.003669 0.230E-03 8215.9675
4 -263.565421 0.152E-02 0.226266 0.130E-01 0.003750 0.178E-03 9770.2303
5 -263.566161 0.140E-02 0.232678 0.120E-01 0.003842 0.167E-03 11216.2062
6 -263.567131 0.152E-02 0.243513 0.150E-01 0.003924 0.160E-03 12672.7015
7 -263.565971 0.176E-02 0.234056 0.159E-01 0.003774 0.206E-03 13641.1518
8 -263.565836 0.152E-02 0.232411 0.138E-01 0.003760 0.178E-03 15016.1089
9 -263.566632 0.157E-02 0.238227 0.135E-01 0.003872 0.194E-03 16139.8890
10 -263.566752 0.140E-02 0.239924 0.122E-01 0.003878 0.173E-03 16301.2970
11 -263.566646 0.127E-02 0.238763 0.111E-01 0.003872 0.156E-03 16466.4201
12 -263.566491 0.117E-02 0.237476 0.102E-01 0.003852 0.144E-03 17213.0056
13 -263.566438 0.107E-02 0.236361 0.940E-02 0.003854 0.132E-03 17394.9916
14 -263.566151 0.103E-02 0.233546 0.915E-02 0.003824 0.126E-03 18144.8796
15 -263.565650 0.109E-02 0.229138 0.962E-02 0.003762 0.133E-03 18689.5965
17 -263.565269 0.992E-03 0.226109 0.876E-02 0.003711 0.122E-03 18935.3046
18 -263.564800 0.105E-02 0.222162 0.917E-02 0.003654 0.129E-03 19217.0279
19 -263.564835 0.992E-03 0.222911 0.870E-02 0.003650 0.122E-03 20017.2893
20 -263.564708 0.949E-03 0.222078 0.829E-02 0.003631 0.117E-03 20775.8141
21 -263.564719 0.903E-03 0.222320 0.789E-02 0.003629 0.111E-03 20863.2468
22 -263.564855 0.871E-03 0.223528 0.762E-02 0.003645 0.107E-03 21107.0390
23 -263.565016 0.848E-03 0.225073 0.744E-02 0.003662 0.104E-03 21278.2227
24 -263.565204 0.833E-03 0.227102 0.741E-02 0.003679 0.101E-03 21781.8722
25 -263.564811 0.893E-03 0.223654 0.792E-02 0.003632 0.108E-03 21941.8067
26 -263.564646 0.873E-03 0.221875 0.782E-02 0.003617 0.105E-03 22097.1372
27 -263.564355 0.890E-03 0.219407 0.792E-02 0.003582 0.107E-03 22726.4620
28 -263.564215 0.869E-03 0.218096 0.774E-02 0.003565 0.104E-03 23319.6053
29 -263.563991 0.868E-03 0.216109 0.773E-02 0.003538 0.104E-03 23793.6160
30 -263.563787 0.863E-03 0.214471 0.765E-02 0.003511 0.104E-03 24273.1237
31 -263.563872 0.839E-03 0.215335 0.745E-02 0.003520 0.101E-03 24428.7364
32 -263.563673 0.836E-03 0.213878 0.735E-02 0.003491 0.102E-03 24748.4032
33 -263.563735 0.813E-03 0.214895 0.720E-02 0.003494 0.987E-04 24954.6396
34 -263.563750 0.789E-03 0.214952 0.699E-02 0.003496 0.957E-04 25513.1200
35 -263.563836 0.770E-03 0.215723 0.683E-02 0.003505 0.934E-04 25692.6297
36 -263.563919 0.753E-03 0.216322 0.666E-02 0.003517 0.915E-04 25930.9229
37 -263.564097 0.754E-03 0.217878 0.666E-02 0.003538 0.915E-04 26034.3179
38 -263.564053 0.735E-03 0.217688 0.649E-02 0.003530 0.894E-04 26210.7511
39 -263.564217 0.735E-03 0.219331 0.653E-02 0.003546 0.885E-04 26379.5540
40 -263.564332 0.725E-03 0.220517 0.647E-02 0.003558 0.871E-04 26569.1703
41 -263.564318 0.707E-03 0.220411 0.631E-02 0.003557 0.849E-04 26890.3801
42 -263.564344 0.691E-03 0.220626 0.617E-02 0.003560 0.829E-04 27191.5572
43 -263.564364 0.675E-03 0.221165 0.605E-02 0.003558 0.810E-04 27550.5576
44 -263.564322 0.661E-03 0.220837 0.591E-02 0.003552 0.794E-04 27697.7998
45 -263.564449 0.658E-03 0.221942 0.588E-02 0.003568 0.793E-04 27929.5197
46 -263.564534 0.649E-03 0.222989 0.585E-02 0.003575 0.778E-04 28043.6576
47 -263.564627 0.642E-03 0.223593 0.575E-02 0.003588 0.774E-04 28309.4654
48 -263.564642 0.629E-03 0.223917 0.564E-02 0.003587 0.758E-04 28538.8761
49 -263.564565 0.621E-03 0.223153 0.558E-02 0.003579 0.747E-04 28657.6078
50 -263.564662 0.616E-03 0.224236 0.557E-02 0.003588 0.737E-04 28892.7059
51 -263.564707 0.605E-03 0.224600 0.547E-02 0.003593 0.724E-04 29027.4639
52 -263.564692 0.594E-03 0.224639 0.537E-02 0.003590 0.711E-04 29107.2222
53 -263.564690 0.582E-03 0.224507 0.527E-02 0.003591 0.698E-04 29197.1464
54 -263.564718 0.572E-03 0.224630 0.517E-02 0.003596 0.686E-04 29394.3549
55 -263.564750 0.562E-03 0.224880 0.508E-02 0.003599 0.674E-04 29451.2736
56 -263.564739 0.552E-03 0.224868 0.499E-02 0.003597 0.663E-04 29538.5238
58 -263.564590 0.545E-03 0.223525 0.492E-02 0.003580 0.652E-04 29758.6259
59 -263.564664 0.541E-03 0.224217 0.489E-02 0.003589 0.647E-04 29761.9144
60 -263.564565 0.541E-03 0.223278 0.490E-02 0.003578 0.646E-04 29797.6205
61 -263.564557 0.532E-03 0.223272 0.482E-02 0.003576 0.635E-04 29925.2239
62 -263.564587 0.524E-03 0.223673 0.476E-02 0.003578 0.625E-04 30028.5759
63 -263.564475 0.528E-03 0.222548 0.482E-02 0.003567 0.625E-04 30223.8113
65 -263.564607 0.522E-03 0.223631 0.474E-02 0.003584 0.619E-04 30268.9369
67 -263.564726 0.513E-03 0.224579 0.465E-02 0.003598 0.609E-04 30372.2062
68 -263.564733 0.505E-03 0.224739 0.458E-02 0.003598 0.600E-04 30493.2470
69 -263.564830 0.508E-03 0.225593 0.460E-02 0.003609 0.603E-04 30675.2593
70 -263.564774 0.503E-03 0.225234 0.454E-02 0.003601 0.600E-04 30716.0030
71 -263.564845 0.501E-03 0.226258 0.459E-02 0.003606 0.593E-04 30840.5015
72 -263.564880 0.495E-03 0.226534 0.454E-02 0.003610 0.587E-04 30902.3930
73 -263.564963 0.495E-03 0.227236 0.453E-02 0.003620 0.587E-04 30958.4967
74 -263.565039 0.495E-03 0.228048 0.454E-02 0.003627 0.583E-04 31203.1635
75 -263.565006 0.489E-03 0.227776 0.449E-02 0.003623 0.577E-04 31231.8594
76 -263.564977 0.483E-03 0.227495 0.444E-02 0.003619 0.570E-04 31296.9125
77 -263.565031 0.480E-03 0.227988 0.441E-02 0.003626 0.567E-04 31481.4030
78 -263.565025 0.474E-03 0.227999 0.435E-02 0.003625 0.559E-04 31569.6093
79 -263.565014 0.468E-03 0.227886 0.430E-02 0.003623 0.553E-04 31636.0213
80 -263.565153 0.483E-03 0.229242 0.446E-02 0.003638 0.567E-04 31819.3677
81 -263.565279 0.492E-03 0.230394 0.454E-02 0.003652 0.576E-04 31915.1631
82 -263.565271 0.486E-03 0.230345 0.448E-02 0.003651 0.569E-04 32007.8528
84 -263.565326 0.479E-03 0.230921 0.440E-02 0.003657 0.562E-04 32183.0602
85 -263.565359 0.474E-03 0.231074 0.435E-02 0.003663 0.559E-04 32273.0406
86 -263.565346 0.469E-03 0.230970 0.430E-02 0.003661 0.552E-04 32409.6814
87 -263.565305 0.465E-03 0.230605 0.427E-02 0.003656 0.548E-04 32540.8650
89 -263.565363 0.456E-03 0.231407 0.421E-02 0.003659 0.536E-04 32660.6549
90 -263.565347 0.452E-03 0.231254 0.417E-02 0.003657 0.531E-04 32686.2977
91 -263.565341 0.446E-03 0.231243 0.412E-02 0.003656 0.525E-04 32880.5787
92 -263.565345 0.441E-03 0.231186 0.407E-02 0.003658 0.519E-04 32993.0308
93 -263.565392 0.439E-03 0.231579 0.405E-02 0.003664 0.517E-04 33083.3705
95 -263.565480 0.435E-03 0.232236 0.399E-02 0.003675 0.513E-04 33210.7420
96 -263.565474 0.430E-03 0.232155 0.395E-02 0.003675 0.508E-04 33268.2947
97 -263.565518 0.428E-03 0.232479 0.392E-02 0.003681 0.506E-04 33435.2456
100 -263.565541 0.417E-03 0.232556 0.382E-02 0.003685 0.493E-04 33595.8054
101 -263.565537 0.413E-03 0.232450 0.378E-02 0.003686 0.489E-04 33776.5034
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.688743166751466E-003
-------
.. >>>>> [ RES MEM : 48.949089 GB ] [ VIRT MEM : 64.363651 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85088.568321 s ] [ CPU TIME: 4384781.019932 s ] <<<<< ..
* Number of generators 83885761
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 48.949100 GB ] [ VIRT MEM : 64.363651 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85090.366881 s ] [ CPU TIME: 4384782.818287 s ] <<<<< ..
* Number of selectors 83885761
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9683082655352258
Summary at N_det = 83886080
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.53705669
# PT2 -0.02848671 0.00040488
# rPT2 -0.02838202 0.00040339
#
# E+PT2 -263.56554340 0.00040488
# E+rPT2 -263.56543871 0.00040339
# ============ =============================
N_det = 83886080
N_states = 1
* State 1
< S^2 > = 2.160736412812149E-003
E = -263.537056693848
Variance = 0.232317279867036 +/- 3.711912645747338E-003
PT norm = 6.073502421792113E-002 +/- 3.947193617906823E-004
PT2 = -2.848671050339101E-002 +/- 4.048818654079342E-004
rPT2 = -2.838201653384317E-002 +/- 4.033938491035440E-004
E+PT2 = -263.565543404351 +/- 4.048818654079342E-004
E+rPT2 = -263.565438710382 +/- 4.033938491035440E-004
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 52.077957 GB ] [ VIRT MEM : 64.367386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85125.074716 s ] [ CPU TIME: 4388419.503305 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 = 208.270293273480
Ven = -1030.62467237908
Vee = 295.400194033964
Vecp = 0.000000000000000E+000
T = 263.417128377786
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 52.078053 GB ] [ VIRT MEM : 64.367386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85558.446575 s ] [ CPU TIME: 4443892.460208 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 52.078068 GB ] [ VIRT MEM : 64.367386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85558.467329 s ] [ CPU TIME: 4443895.091087 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 52.078068 GB ] [ VIRT MEM : 64.367386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85558.485295 s ] [ CPU TIME: 4443897.364307 s ] <<<<< ..
Wall time: 23:46:07

680
output/pyridine.nofci3.out Normal file
View File

@ -0,0 +1,680 @@
Master : irene4450
Slaves : irene4464,irene4459,irene4460,irene4451,irene4453,irene4461,irene4452,irene4468,irene4462,irene4467,irene4454,irene4469,irene4463,irene4455,irene4465,irene4456,irene4458,irene4457,irene4466
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Warning:
Two-electron integrals were not saved to disk in a previous run.
If the 4-index transformation takes time, you may consider
killing this job and running
qp_run four_idx_transform pyridine
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 29/07/2021 16:06:16
===============
Quantum Package
===============
Git Commit: Merge branch 'master' into dev
Git Date : Sat Jun 19 00:36:08 2021 +0200
Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
EZFIO Dir : pyridine
Task server running : tcp://10.131.2.129:41279
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.015133 GB ] [ VIRT MEM : 0.202271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000281 s ] [ CPU TIME: 0.046029 s ] <<<<< ..
* mo_label Natural
* Number of determinants 83886080
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.018494 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.037827 s ] [ CPU TIME: 0.577983 s ] <<<<< ..
* mo_num 109
* N_int 2
* Dimension of the psi arrays 83886080
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.018494 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.041482 s ] [ CPU TIME: 1.045527 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.018494 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.042311 s ] [ CPU TIME: 1.151403 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.018494 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.045044 s ] [ CPU TIME: 1.498807 s ] <<<<< ..
Read mo_coef
Starting slaves
Read psi_det
Read psi_coef 83886080 1
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 6.271133 GB ] [ VIRT MEM : 14.897461 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 434.673453 s ] [ CPU TIME: 4966.406292 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 6.271133 GB ] [ VIRT MEM : 14.897461 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 434.674204 s ] [ CPU TIME: 4966.406589 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.271133 GB ] [ VIRT MEM : 14.897461 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 434.675037 s ] [ CPU TIME: 4966.406833 s ] <<<<< ..
Read n_states_diag
* Number of unique alpha determinants 2322159
* Number of unique beta determinants 2322213
MO map initialized: 17973010
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 18.779362 GB ] [ VIRT MEM : 32.422977 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.917082 s ] [ CPU TIME: 9075.983053 s ] <<<<< ..
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 18.779362 GB ] [ VIRT MEM : 32.422977 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.918221 s ] [ CPU TIME: 9076.131674 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 18.781048 GB ] [ VIRT MEM : 32.422977 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.923579 s ] [ CPU TIME: 9076.810451 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 18.781048 GB ] [ VIRT MEM : 32.422977 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.937304 s ] [ CPU TIME: 9078.554217 s ] <<<<< ..
AO map initialized : 22247785
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 18.781101 GB ] [ VIRT MEM : 32.422977 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.943483 s ] [ CPU TIME: 9079.326969 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 18.781101 GB ] [ VIRT MEM : 32.422989 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.944358 s ] [ CPU TIME: 9079.441230 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 18.781147 GB ] [ VIRT MEM : 32.422993 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.949291 s ] [ CPU TIME: 9080.046342 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 18.781147 GB ] [ VIRT MEM : 32.422993 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.950293 s ] [ CPU TIME: 9080.173544 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 18.781624 GB ] [ VIRT MEM : 32.422993 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.954913 s ] [ CPU TIME: 9080.704773 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 18.782539 GB ] [ VIRT MEM : 32.422993 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.960042 s ] [ CPU TIME: 9081.324661 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 18.782539 GB ] [ VIRT MEM : 32.423000 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.961517 s ] [ CPU TIME: 9081.513189 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 18.782623 GB ] [ VIRT MEM : 32.423000 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.965675 s ] [ CPU TIME: 9082.034310 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 18.789833 GB ] [ VIRT MEM : 32.602840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 528.036635 s ] [ CPU TIME: 9087.494402 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 18.790012 GB ] [ VIRT MEM : 32.602840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 528.039824 s ] [ CPU TIME: 9087.904185 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 18.790070 GB ] [ VIRT MEM : 32.602840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 528.044189 s ] [ CPU TIME: 9088.459634 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 18.790070 GB ] [ VIRT MEM : 32.602840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 528.048046 s ] [ CPU TIME: 9088.950293 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.790070 GB ] [ VIRT MEM : 32.602840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 528.078285 s ] [ CPU TIME: 9092.788911 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 -1.409999
C 6.000000 0.000000 1.193268 -0.698884
C 6.000000 0.000000 -1.193268 -0.698884
C 6.000000 0.000000 1.139840 0.691474
C 6.000000 0.000000 -1.139840 0.691474
N 7.000000 0.000000 0.000000 1.390566
H 1.000000 0.000000 0.000000 -2.490528
H 1.000000 0.000000 2.147235 -1.204542
H 1.000000 0.000000 -2.147235 -1.204542
H 1.000000 0.000000 2.053520 1.271833
H 1.000000 0.000000 -2.053520 1.271833
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0797 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 137.946691513062 MB
Number of AO integrals : 11682772
cpu time : 401.733117000002 s
wall time : 3.50434303283691 s ( x 114.638639321443 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 18.937244 GB ] [ VIRT MEM : 32.778812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 531.443167 s ] [ CPU TIME: 9480.331471 s ] <<<<< ..
Buffers : 44.88361 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 20.058781 GB ] [ VIRT MEM : 37.055660 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 531.518881 s ] [ CPU TIME: 9489.258185 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 20.058781 GB ] [ VIRT MEM : 37.055660 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 531.519648 s ] [ CPU TIME: 9489.359550 s ] <<<<< ..
15.65217 % in 2.87525796890259 s 171.429767608643 MB
Molecular integrals provided:
Size of MO map 171.425113677979 MB
Number of MO integrals: 9450492
cpu time : 345.446409000000 s
wall time : 3.36093306541443 s ( x 102.782888643277 )
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 20.603550 GB ] [ VIRT MEM : 35.193619 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 535.012332 s ] [ CPU TIME: 9852.464351 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 20.603550 GB ] [ VIRT MEM : 35.193619 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 535.013281 s ] [ CPU TIME: 9852.570230 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 20.603550 GB ] [ VIRT MEM : 35.193619 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 535.023658 s ] [ CPU TIME: 9853.691610 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 20.611435 GB ] [ VIRT MEM : 35.249104 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 535.142654 s ] [ CPU TIME: 9868.479307 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 20.611435 GB ] [ VIRT MEM : 35.249104 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 535.143402 s ] [ CPU TIME: 9868.576228 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 20.611435 GB ] [ VIRT MEM : 35.249104 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 535.185569 s ] [ CPU TIME: 9873.974012 s ] <<<<< ..
Providing the one-electron integrals
* Target number of threads for <Psi|H|Psi> 128
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 20.139507 GB ] [ VIRT MEM : 29.826363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2263.316537 s ] [ CPU TIME: 12467.319003 s ] <<<<< ..
* Number of determinants 83886080
Read psi_det
Read psi_coef 83886080 1
* Number of unique alpha determinants 2322159
* Number of unique beta determinants 2322213
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 22.667179 GB ] [ VIRT MEM : 32.330025 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3977.887266 s ] [ CPU TIME: 22906.921906 s ] <<<<< ..
.. >>>>> [ RES MEM : 22.667339 GB ] [ VIRT MEM : 32.330025 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3977.887450 s ] [ CPU TIME: 22906.922058 s ] <<<<< ..
* Nuclear repulsion energy 206.5219775698413
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 22.667339 GB ] [ VIRT MEM : 32.330025 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3977.915335 s ] [ CPU TIME: 22906.922748 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 22.667339 GB ] [ VIRT MEM : 32.330025 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3977.930532 s ] [ CPU TIME: 22906.923081 s ] <<<<< ..
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 22.667339 GB ] [ VIRT MEM : 32.330055 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3977.947098 s ] [ CPU TIME: 22906.923662 s ] <<<<< ..
.. >>>>> [ RES MEM : 27.355511 GB ] [ VIRT MEM : 37.020020 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3981.707171 s ] [ CPU TIME: 22935.118726 s ] <<<<< ..
* Number of generators 83885986
* Target maximum memory (GB) 240
* Number of comb teeth 100
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 30.793087 GB ] [ VIRT MEM : 40.458996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3983.756019 s ] [ CPU TIME: 22937.156855 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 31.417503 GB ] [ VIRT MEM : 41.084488 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3984.475214 s ] [ CPU TIME: 23029.137537 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 31.417503 GB ] [ VIRT MEM : 41.084488 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3984.484413 s ] [ CPU TIME: 23030.309017 s ] <<<<< ..
.. >>>>> [ RES MEM : 31.417503 GB ] [ VIRT MEM : 41.084488 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3984.484672 s ] [ CPU TIME: 23030.343427 s ] <<<<< ..
* Number of selectors 83885986
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 42.667786 GB ] [ VIRT MEM : 52.335979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3989.604668 s ] [ CPU TIME: 23056.311555 s ] <<<<< ..
* Number of core MOs 6
* pt2_n_tasks_max 870
* Target number of threads for PT2 64
* PT2 Energy denominator -247.5004308829621
.. >>>>> [ RES MEM : 44.250416 GB ] [ VIRT MEM : 53.902229 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4054.042291 s ] [ CPU TIME: 30797.099854 s ] <<<<< ..
* Number of generators 83885986
* Number of comb teeth 100
.. >>>>> [ RES MEM : 44.250416 GB ] [ VIRT MEM : 53.902229 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4055.789087 s ] [ CPU TIME: 30798.846442 s ] <<<<< ..
* Number of selectors 83885986
* pt2_n_tasks_max 870
* Number of tasks 85780747
* Number of fragmented tasks 35682
* Number of threads for PT2 64
* Memory (Gb) 35.50037423603236
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
* Number of active MOs 103
Active MOs:
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
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 53.379135 GB ] [ VIRT MEM : 82.087513 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4303.163083 s ] [ CPU TIME: 37262.180123 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 83.051384 GB ] [ VIRT MEM : 98.709068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4315.384987 s ] [ CPU TIME: 37951.137029 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 83.063217 GB ] [ VIRT MEM : 98.709068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4315.386858 s ] [ CPU TIME: 37951.247242 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 83.073792 GB ] [ VIRT MEM : 98.709068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4315.388685 s ] [ CPU TIME: 37951.353685 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 83.086128 GB ] [ VIRT MEM : 98.709068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4315.390660 s ] [ CPU TIME: 37951.468512 s ] <<<<< ..
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258 -247.577592 0.410E-03 0.513659 0.265E-02 0.012065 0.665E-04 4706.6966
259 -247.577574 0.408E-03 0.513533 0.265E-02 0.012063 0.663E-04 4732.4016
263 -247.577596 0.402E-03 0.513623 0.261E-02 0.012067 0.653E-04 4749.9424
266 -247.577611 0.400E-03 0.513695 0.259E-02 0.012069 0.650E-04 4768.6254
268 -247.577546 0.400E-03 0.513258 0.259E-02 0.012059 0.650E-04 4771.1862
269 -247.577535 0.399E-03 0.513180 0.258E-02 0.012057 0.647E-04 4794.9202
272 -247.577571 0.396E-03 0.513402 0.256E-02 0.012063 0.644E-04 4813.3913
277 -247.577480 0.392E-03 0.512793 0.254E-02 0.012049 0.637E-04 4820.9792
278 -247.577485 0.391E-03 0.512823 0.253E-02 0.012050 0.635E-04 4847.4592
283 -247.577460 0.394E-03 0.512700 0.255E-02 0.012045 0.639E-04 4855.6448
284 -247.577438 0.392E-03 0.512500 0.254E-02 0.012043 0.638E-04 4870.9613
288 -247.577456 0.390E-03 0.512645 0.253E-02 0.012045 0.634E-04 4905.9591
294 -247.577477 0.385E-03 0.512812 0.249E-02 0.012048 0.626E-04 4914.4885
296 -247.577492 0.385E-03 0.512967 0.249E-02 0.012049 0.625E-04 4920.9350
297 -247.577475 0.384E-03 0.512855 0.248E-02 0.012047 0.623E-04 5090.7094
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.205574191826722E-002
-------
.. >>>>> [ RES MEM : 49.969360 GB ] [ VIRT MEM : 59.861958 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9464.771603 s ] [ CPU TIME: 316489.485009 s ] <<<<< ..
* Number of generators 83885986
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 49.969368 GB ] [ VIRT MEM : 59.861958 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9466.495134 s ] [ CPU TIME: 316491.208360 s ] <<<<< ..
* Number of selectors 83885986
* pt2_n_tasks_max 870
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 49.974426 GB ] [ VIRT MEM : 59.865692 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9511.874503 s ] [ CPU TIME: 321376.781457 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 49.974426 GB ] [ VIRT MEM : 59.865692 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9511.887880 s ] [ CPU TIME: 321378.484430 s ] <<<<< ..
Summary at N_det = 83886080
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.50043088
# PT2 -0.07709572 0.00038158
# rPT2 -0.07617735 0.00037704
#
# E+PT2 -247.57752661 0.00038158
# E+rPT2 -247.57660823 0.00037704
# ============ =============================
N_det = 83886080
N_states = 1
* State 1
< S^2 > = 6.961267921170239E-003
E = -247.500430882962
Variance = 0.513157527642437 +/- 2.467177302915850E-003
PT norm = 0.109798642606670 +/- 2.822481415196119E-004
PT2 = -7.709572450689872E-002 +/- 3.815830631137156E-004
rPT2 = -7.617735003486094E-002 +/- 3.770375951728279E-004
E+PT2 = -247.577526607469 +/- 3.815830631137156E-004
E+rPT2 = -247.576608232997 +/- 3.770375951728279E-004
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 49.974426 GB ] [ VIRT MEM : 59.865692 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9511.899536 s ] [ CPU TIME: 321379.964136 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 = 206.521977569841
Ven = -988.949552976146
Vee = 287.613615055780
Vecp = 0.000000000000000E+000
T = 247.313529467563
Wall time: 2:42:53

7510
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2426
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649
output/pyridine_opt.fci3.out Normal file
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@ -0,0 +1,649 @@
Master : irene4162
Slaves : irene5564,irene6288,irene5441,irene4762,irene4279,irene5571,irene5442,irene6290,irene5443
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Warning:
Two-electron integrals were not saved to disk in a previous run.
If the 4-index transformation takes time, you may consider
killing this job and running
qp_run four_idx_transform pyridine_opt
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 26/06/2021 19:23:51
===============
Quantum Package
===============
Git Commit: Merge branch 'master' into dev
Git Date : Sat Jun 19 00:36:08 2021 +0200
Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
EZFIO Dir : pyridine_opt
Task server running : tcp://10.131.0.201:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000434 s ] [ CPU TIME: 0.040676 s ] <<<<< ..
* mo_num 109
MO map initialized: 17973010
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018856 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.079845 s ] [ CPU TIME: 0.250780 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019073 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.094499 s ] [ CPU TIME: 2.112037 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019073 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.110102 s ] [ CPU TIME: 4.093532 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019073 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.123745 s ] [ CPU TIME: 5.826885 s ] <<<<< ..
AO map initialized : 22247785
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019341 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.135145 s ] [ CPU TIME: 7.269884 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019341 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.136088 s ] [ CPU TIME: 7.389805 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019405 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.142314 s ] [ CPU TIME: 8.156201 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019405 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.143130 s ] [ CPU TIME: 8.260201 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019463 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.166826 s ] [ CPU TIME: 11.207379 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.184643 s ] [ CPU TIME: 13.418207 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.186304 s ] [ CPU TIME: 13.629921 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019711 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.195128 s ] [ CPU TIME: 14.741745 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.022194 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.267196 s ] [ CPU TIME: 20.029261 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022415 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.270034 s ] [ CPU TIME: 20.395053 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022476 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.286577 s ] [ CPU TIME: 22.497122 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022480 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.290674 s ] [ CPU TIME: 23.018220 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022503 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.298322 s ] [ CPU TIME: 23.990113 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 -1.409999
C 6.000000 0.000000 1.193268 -0.698884
C 6.000000 0.000000 -1.193268 -0.698884
C 6.000000 0.000000 1.139840 0.691474
C 6.000000 0.000000 -1.139840 0.691474
N 7.000000 0.000000 0.000000 1.390566
H 1.000000 0.000000 0.000000 -2.490528
H 1.000000 0.000000 2.147235 -1.204542
H 1.000000 0.000000 -2.147235 -1.204542
H 1.000000 0.000000 2.053520 1.271833
H 1.000000 0.000000 -2.053520 1.271833
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0797 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 137.946691513062 MB
Number of AO integrals : 11682772
cpu time : 393.589189000000 s
wall time : 3.53669691085815 s ( x 111.287226166208 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.181347 GB ] [ VIRT MEM : 9.018051 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.662124 s ] [ CPU TIME: 399.461984 s ] <<<<< ..
Read mo_coef
Buffers : 44.88361 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 1.301403 GB ] [ VIRT MEM : 13.273418 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.761840 s ] [ CPU TIME: 409.877337 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 1.301403 GB ] [ VIRT MEM : 13.273418 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.762574 s ] [ CPU TIME: 409.975316 s ] <<<<< ..
54.78261 % in 4.08516788482666 s 342.814769744873 MB
Molecular integrals provided:
Size of MO map 342.814559936523 MB
Number of MO integrals: 17970697
cpu time : 503.381193000000 s
wall time : 5.11565208435059 s ( x 98.4002009323319 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.263950 GB ] [ VIRT MEM : 10.115261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.778891 s ] [ CPU TIME: 903.137103 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 1.263950 GB ] [ VIRT MEM : 10.115261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.780578 s ] [ CPU TIME: 903.351910 s ] <<<<< ..
* mo_label MCSCF
* Number of determinants 83886080
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.263950 GB ] [ VIRT MEM : 10.115261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.824351 s ] [ CPU TIME: 908.909214 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.264004 GB ] [ VIRT MEM : 10.115261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.827297 s ] [ CPU TIME: 909.284484 s ] <<<<< ..
* Dimension of the psi arrays 83886080
Starting slaves
Read psi_det
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 6.269852 GB ] [ VIRT MEM : 15.116245 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 340.554937 s ] [ CPU TIME: 3881.108035 s ] <<<<< ..
Read psi_coef 83886080 1
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 7.520546 GB ] [ VIRT MEM : 16.367229 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 435.362419 s ] [ CPU TIME: 4780.144307 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 7.520546 GB ] [ VIRT MEM : 16.367229 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 435.362996 s ] [ CPU TIME: 4780.144630 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.520546 GB ] [ VIRT MEM : 16.367229 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 435.365519 s ] [ CPU TIME: 4780.144892 s ] <<<<< ..
Read n_states_diag
* Number of unique alpha determinants 3331104
* Number of unique beta determinants 3331736
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 21.283405 GB ] [ VIRT MEM : 35.887436 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 531.262979 s ] [ CPU TIME: 9025.938775 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 21.283405 GB ] [ VIRT MEM : 35.887436 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 531.264006 s ] [ CPU TIME: 9026.054736 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 21.283405 GB ] [ VIRT MEM : 35.887436 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 531.265732 s ] [ CPU TIME: 9026.241214 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 21.294430 GB ] [ VIRT MEM : 35.942921 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 531.496591 s ] [ CPU TIME: 9055.612099 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 21.294430 GB ] [ VIRT MEM : 35.942921 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 531.497546 s ] [ CPU TIME: 9055.735183 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 21.297409 GB ] [ VIRT MEM : 35.942921 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 531.669475 s ] [ CPU TIME: 9077.697404 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 20.729370 GB ] [ VIRT MEM : 30.452118 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5588.134872 s ] [ CPU TIME: 15156.414671 s ] <<<<< ..
.. >>>>> [ RES MEM : 20.729370 GB ] [ VIRT MEM : 30.452118 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5588.135048 s ] [ CPU TIME: 15156.414816 s ] <<<<< ..
* Nuclear repulsion energy 206.5219775698413
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 20.729370 GB ] [ VIRT MEM : 30.452118 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5588.143786 s ] [ CPU TIME: 15156.415320 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 25.417591 GB ] [ VIRT MEM : 35.142078 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5592.502661 s ] [ CPU TIME: 15185.785915 s ] <<<<< ..
.. >>>>> [ RES MEM : 25.420673 GB ] [ VIRT MEM : 35.142212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5592.586458 s ] [ CPU TIME: 15191.052696 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 27.867882 GB ] [ VIRT MEM : 37.541214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5609.365196 s ] [ CPU TIME: 15358.590898 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 27.867882 GB ] [ VIRT MEM : 37.541214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5609.387296 s ] [ CPU TIME: 15358.591328 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 27.867882 GB ] [ VIRT MEM : 37.541214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5609.408635 s ] [ CPU TIME: 15358.591749 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 27.867882 GB ] [ VIRT MEM : 37.541214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5609.419281 s ] [ CPU TIME: 15358.592076 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 27.867882 GB ] [ VIRT MEM : 37.541214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5609.433791 s ] [ CPU TIME: 15358.592399 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 27.867882 GB ] [ VIRT MEM : 37.541214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5609.448610 s ] [ CPU TIME: 15358.592735 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 27.867882 GB ] [ VIRT MEM : 37.541214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5609.462606 s ] [ CPU TIME: 15358.593063 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 27.867882 GB ] [ VIRT MEM : 37.541214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5609.471079 s ] [ CPU TIME: 15358.593396 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: csf_based ] <<<<< ..
.. >>>>> [ RES MEM : 27.885845 GB ] [ VIRT MEM : 37.539921 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5609.491876 s ] [ CPU TIME: 15361.112518 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 27.885845 GB ] [ VIRT MEM : 37.539921 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5609.500784 s ] [ CPU TIME: 15362.247035 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 27.885845 GB ] [ VIRT MEM : 37.539921 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5609.510296 s ] [ CPU TIME: 15363.455338 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 30.385895 GB ] [ VIRT MEM : 40.040413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5610.273831 s ] [ CPU TIME: 15385.185830 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 31.008621 GB ] [ VIRT MEM : 40.665905 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5611.172421 s ] [ CPU TIME: 15500.096986 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 31.008621 GB ] [ VIRT MEM : 40.665905 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5611.182108 s ] [ CPU TIME: 15501.330698 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 31.008621 GB ] [ VIRT MEM : 40.665905 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5611.202453 s ] [ CPU TIME: 15503.914003 s ] <<<<< ..
.. >>>>> [ RES MEM : 31.008621 GB ] [ VIRT MEM : 40.665905 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5611.202682 s ] [ CPU TIME: 15503.947053 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83886080
* Number of threads for diagonalization 128
* Memory(Gb) 134.9882060326636
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.5477116628 0.002647 0.110E-02
1 -247.5550544399 0.002229 0.342E-04
2 -247.5551791136 0.002237 0.512E-05
3 -247.5551973812 0.002246 0.121E-05
4 -247.5552031683 0.002246 0.343E-06
5 -247.5552046611 0.002244 0.961E-07
6 -247.5552050601 0.002243 0.293E-07
7 -247.5552051863 0.002244 0.922E-08
8 -247.5552052237 0.002244 0.268E-08
9 -247.5552052344 0.002244 0.760E-09
10 -247.5552052375 0.002244 0.211E-09
11 -247.5552052383 0.002244 0.617E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 122.364685 GB ] [ VIRT MEM : 145.846344 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52123.862581 s ] [ CPU TIME: 91067.520380 s ] <<<<< ..
.. >>>>> [ RES MEM : 30.489788 GB ] [ VIRT MEM : 42.718884 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52131.869237 s ] [ CPU TIME: 91075.487213 s ] <<<<< ..
* Energy of state 1 -247.5552052383252
* S^2 of state 1 0.2243634955337092E-02
* Saved determinants 83886080
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 27.357765 GB ] [ VIRT MEM : 39.593594 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52709.255987 s ] [ CPU TIME: 94724.599689 s ] <<<<< ..
* Number of generators 83885787
* Number of comb teeth 100
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 30.773296 GB ] [ VIRT MEM : 42.982761 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52712.255650 s ] [ CPU TIME: 94731.024799 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 31.403519 GB ] [ VIRT MEM : 43.608253 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52713.162661 s ] [ CPU TIME: 94846.954400 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 31.403519 GB ] [ VIRT MEM : 43.608253 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52713.174614 s ] [ CPU TIME: 94848.361674 s ] <<<<< ..
.. >>>>> [ RES MEM : 31.380554 GB ] [ VIRT MEM : 43.551922 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52764.833862 s ] [ CPU TIME: 95475.540579 s ] <<<<< ..
* Number of selectors 83885787
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 42.646931 GB ] [ VIRT MEM : 54.803413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52770.752220 s ] [ CPU TIME: 95510.191487 s ] <<<<< ..
* Number of core MOs 6
* pt2_n_tasks_max 870
* PT2 Energy denominator -247.5552052383252
.. >>>>> [ RES MEM : 50.463352 GB ] [ VIRT MEM : 62.620647 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52827.862489 s ] [ CPU TIME: 100287.004387 s ] <<<<< ..
* Number of generators 83885787
* Number of comb teeth 100
.. >>>>> [ RES MEM : 50.463352 GB ] [ VIRT MEM : 62.620647 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52829.677893 s ] [ CPU TIME: 100288.819375 s ] <<<<< ..
* Number of selectors 83885787
* pt2_n_tasks_max 870
* Number of tasks 84592578
* Number of fragmented tasks 13859
* Number of threads for PT2 128
* Memory (Gb) 74.35383427698164
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
* Number of active MOs 103
Active MOs:
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
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 90.087746 GB ] [ VIRT MEM : 123.431843 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53044.050005 s ] [ CPU TIME: 104585.033791 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 110.293869 GB ] [ VIRT MEM : 148.593090 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53055.090005 s ] [ CPU TIME: 105796.701250 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 109.650429 GB ] [ VIRT MEM : 148.692215 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53055.092573 s ] [ CPU TIME: 105797.036863 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 109.671486 GB ] [ VIRT MEM : 148.692215 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53055.098939 s ] [ CPU TIME: 105797.847292 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 109.681053 GB ] [ VIRT MEM : 148.692215 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53055.101302 s ] [ CPU TIME: 105798.156226 s ] <<<<< ..
3 -247.583592 0.411E-02 0.219721 0.374E-01 0.003863 0.481E-03 8058.9638
4 -247.581884 0.333E-02 0.205577 0.295E-01 0.003648 0.399E-03 9652.0550
5 -247.582103 0.253E-02 0.209195 0.226E-01 0.003650 0.301E-03 11081.6828
6 -247.582281 0.204E-02 0.212250 0.185E-01 0.003645 0.242E-03 12570.3441
7 -247.582061 0.173E-02 0.209821 0.157E-01 0.003627 0.204E-03 13585.9477
8 -247.581529 0.159E-02 0.204202 0.147E-01 0.003581 0.182E-03 14864.9599
9 -247.581451 0.139E-02 0.204094 0.129E-01 0.003563 0.160E-03 16006.5131
10 -247.582377 0.156E-02 0.213338 0.149E-01 0.003657 0.172E-03 16315.7503
11 -247.582298 0.141E-02 0.213408 0.135E-01 0.003636 0.157E-03 16448.2812
12 -247.582942 0.145E-02 0.219044 0.135E-01 0.003710 0.162E-03 17122.5485
13 -247.583433 0.142E-02 0.223438 0.132E-01 0.003766 0.159E-03 17324.8377
14 -247.583509 0.131E-02 0.223412 0.122E-01 0.003783 0.148E-03 18238.8392
15 -247.583608 0.122E-02 0.223828 0.114E-01 0.003802 0.139E-03 18707.9508
16 -247.583942 0.119E-02 0.226674 0.110E-01 0.003841 0.136E-03 18743.9105
17 -247.583938 0.112E-02 0.227105 0.103E-01 0.003833 0.128E-03 18983.1756
18 -247.584117 0.107E-02 0.228229 0.978E-02 0.003860 0.123E-03 19300.1632
19 -247.584439 0.106E-02 0.230895 0.963E-02 0.003899 0.123E-03 20106.4912
20 -247.584390 0.101E-02 0.231083 0.914E-02 0.003886 0.117E-03 20930.2290
21 -247.584309 0.962E-03 0.230653 0.870E-02 0.003872 0.112E-03 21087.0790
22 -247.584073 0.947E-03 0.228989 0.846E-02 0.003839 0.112E-03 21384.2152
23 -247.584217 0.916E-03 0.230034 0.815E-02 0.003860 0.109E-03 21634.6650
24 -247.584081 0.887E-03 0.228796 0.789E-02 0.003845 0.106E-03 22089.7290
25 -247.584006 0.854E-03 0.228162 0.759E-02 0.003836 0.102E-03 22271.9994
26 -247.583930 0.824E-03 0.227093 0.737E-02 0.003833 0.979E-04 22410.1453
27 -247.584130 0.818E-03 0.228648 0.726E-02 0.003859 0.976E-04 23054.8531
28 -247.584090 0.789E-03 0.228331 0.700E-02 0.003854 0.941E-04 23693.4084
29 -247.584070 0.761E-03 0.228018 0.676E-02 0.003853 0.908E-04 24246.9366
30 -247.584089 0.735E-03 0.228369 0.654E-02 0.003851 0.877E-04 24698.7760
31 -247.584134 0.712E-03 0.228978 0.635E-02 0.003853 0.849E-04 24934.3468
32 -247.584314 0.713E-03 0.230518 0.634E-02 0.003875 0.849E-04 25351.7539
33 -247.584460 0.706E-03 0.231852 0.628E-02 0.003891 0.840E-04 25513.1209
34 -247.584330 0.697E-03 0.231385 0.611E-02 0.003869 0.846E-04 26096.7439
35 -247.584375 0.678E-03 0.231728 0.594E-02 0.003875 0.823E-04 26347.3734
36 -247.584295 0.664E-03 0.231320 0.579E-02 0.003862 0.811E-04 26563.9786
37 -247.584412 0.656E-03 0.232218 0.570E-02 0.003878 0.804E-04 26654.9372
38 -247.584455 0.640E-03 0.232672 0.556E-02 0.003881 0.784E-04 26838.1140
39 -247.584573 0.634E-03 0.233888 0.555E-02 0.003892 0.772E-04 26981.4622
40 -247.584368 0.651E-03 0.231969 0.573E-02 0.003870 0.785E-04 27233.7248
41 -247.584293 0.639E-03 0.231364 0.562E-02 0.003860 0.772E-04 27567.7835
42 -247.584428 0.638E-03 0.232888 0.569E-02 0.003871 0.761E-04 27921.9627
43 -247.584273 0.643E-03 0.231604 0.571E-02 0.003852 0.768E-04 28284.9466
44 -247.584284 0.628E-03 0.231719 0.558E-02 0.003852 0.750E-04 28407.4172
45 -247.584132 0.632E-03 0.230306 0.563E-02 0.003836 0.752E-04 28590.4211
46 -247.584174 0.620E-03 0.230340 0.551E-02 0.003846 0.743E-04 28732.4815
47 -247.584110 0.610E-03 0.230085 0.540E-02 0.003835 0.735E-04 29032.5541
48 -247.584004 0.605E-03 0.229174 0.535E-02 0.003822 0.730E-04 29283.9587
49 -247.584119 0.604E-03 0.230058 0.531E-02 0.003837 0.731E-04 29444.9889
50 -247.584200 0.597E-03 0.230896 0.527E-02 0.003845 0.720E-04 29624.9221
51 -247.584116 0.591E-03 0.230290 0.520E-02 0.003832 0.716E-04 29722.2591
52 -247.584082 0.581E-03 0.230020 0.511E-02 0.003828 0.704E-04 29862.4223
53 -247.584041 0.571E-03 0.229607 0.503E-02 0.003824 0.691E-04 29973.5636
54 -247.584178 0.577E-03 0.230621 0.505E-02 0.003842 0.703E-04 30062.9099
55 -247.584181 0.567E-03 0.230722 0.495E-02 0.003842 0.690E-04 30226.0186
56 -247.584115 0.560E-03 0.230072 0.491E-02 0.003836 0.681E-04 30319.3229
58 -247.584148 0.542E-03 0.230227 0.474E-02 0.003841 0.663E-04 30488.5313
59 -247.584117 0.533E-03 0.230109 0.465E-02 0.003836 0.653E-04 30509.7886
60 -247.584140 0.524E-03 0.230004 0.458E-02 0.003843 0.646E-04 30592.3854
61 -247.584206 0.520E-03 0.230422 0.452E-02 0.003853 0.643E-04 30770.0695
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.837467943288301E-003
-------
.. >>>>> [ RES MEM : 49.294254 GB ] [ VIRT MEM : 64.552269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83951.665409 s ] [ CPU TIME: 4010042.836798 s ] <<<<< ..
* Number of generators 83885787
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 49.294266 GB ] [ VIRT MEM : 64.552269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83955.498213 s ] [ CPU TIME: 4010046.668525 s ] <<<<< ..
* Number of selectors 83885787
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9668713045190684
Summary at N_det = 83886080
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.55520524
# PT2 -0.02889276 0.00052267
# rPT2 -0.02878230 0.00052067
#
# E+PT2 -247.58409799 0.00052267
# E+rPT2 -247.58398754 0.00052067
# ============ =============================
N_det = 83886080
N_states = 1
* State 1
< S^2 > = 2.243634955337092E-003
E = -247.555205238325
Variance = 0.229701198194388 +/- 4.505345234487678E-003
PT norm = 6.194729972555948E-002 +/- 5.260195479914686E-004
PT2 = -2.889275576476368E-002 +/- 5.226683735781783E-004
rPT2 = -2.878230459355196E-002 +/- 5.206703179241228E-004
E+PT2 = -247.584097994090 +/- 5.226683735781783E-004
E+rPT2 = -247.583987542919 +/- 5.206703179241228E-004
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 52.423122 GB ] [ VIRT MEM : 64.556004 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83987.646954 s ] [ CPU TIME: 4013421.938424 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 = 206.521977569841
Ven = -988.944792151927
Vee = 287.432915012263
Vecp = 0.000000000000000E+000
T = 247.434694331498
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 52.419479 GB ] [ VIRT MEM : 64.552269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84458.399566 s ] [ CPU TIME: 4073674.501649 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 52.419487 GB ] [ VIRT MEM : 64.552269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84458.419116 s ] [ CPU TIME: 4073676.979433 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 52.419487 GB ] [ VIRT MEM : 64.552269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84458.437281 s ] [ CPU TIME: 4073679.279470 s ] <<<<< ..
Wall time: 23:27:47

8564
output/pyrimidine_opt.fci.out Normal file
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1552
output/pyrimidine_opt.fci2.out Normal file
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633
output/pyrimidine_opt.fci3.out Normal file
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@ -0,0 +1,633 @@
Master : irene4070
Slaves : irene4251,irene4194,irene4250,irene4082,irene4192,irene4078,irene4247,irene4252,irene4087
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Warning:
Two-electron integrals were not saved to disk in a previous run.
If the 4-index transformation takes time, you may consider
killing this job and running
qp_run four_idx_transform pyrimidine_opt
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 26/06/2021 19:25:24
===============
Quantum Package
===============
Git Commit: Merge branch 'master' into dev
Git Date : Sat Jun 19 00:36:08 2021 +0200
Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
EZFIO Dir : pyrimidine_opt
Task server running : tcp://10.131.0.71:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000253 s ] [ CPU TIME: 0.040860 s ] <<<<< ..
* mo_num 104
MO map initialized: 14908530
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018845 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.045700 s ] [ CPU TIME: 0.247793 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019028 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.113136 s ] [ CPU TIME: 8.809474 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019028 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.171562 s ] [ CPU TIME: 16.229402 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019028 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.207882 s ] [ CPU TIME: 20.842574 s ] <<<<< ..
AO map initialized : 18638565
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019253 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.233640 s ] [ CPU TIME: 24.107567 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019253 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.238714 s ] [ CPU TIME: 24.752647 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019314 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.270337 s ] [ CPU TIME: 28.742110 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019314 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.272665 s ] [ CPU TIME: 29.040437 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019371 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.302580 s ] [ CPU TIME: 32.793777 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019428 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.307092 s ] [ CPU TIME: 33.295519 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019428 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.308281 s ] [ CPU TIME: 33.444767 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019588 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.311601 s ] [ CPU TIME: 33.859196 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.022064 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.380406 s ] [ CPU TIME: 38.351267 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022282 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.382894 s ] [ CPU TIME: 38.674002 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022377 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.386524 s ] [ CPU TIME: 39.135596 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022385 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.395785 s ] [ CPU TIME: 40.312365 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022408 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.464168 s ] [ CPU TIME: 48.996900 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 1.278060
C 6.000000 0.000000 0.000000 -1.378035
C 6.000000 0.000000 1.181508 -0.650197
C 6.000000 0.000000 -1.181508 -0.650197
N 7.000000 0.000000 1.197074 0.685918
N 7.000000 0.000000 -1.197074 0.685918
H 1.000000 0.000000 0.000000 2.358968
H 1.000000 0.000000 0.000000 -2.456022
H 1.000000 0.000000 2.143958 -1.144884
H 1.000000 0.000000 -2.143958 -1.144884
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0780 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 112.389907836914 MB
Number of AO integrals : 9723683
cpu time : 369.384322000000 s
wall time : 3.22285795211792 s ( x 114.613900918983 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.158566 GB ] [ VIRT MEM : 8.988747 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.451651 s ] [ CPU TIME: 390.273128 s ] <<<<< ..
Read mo_coef
Buffers : 39.22267 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 1.083427 GB ] [ VIRT MEM : 12.277622 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.561807 s ] [ CPU TIME: 398.520609 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 1.083427 GB ] [ VIRT MEM : 12.277622 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.571662 s ] [ CPU TIME: 399.776889 s ] <<<<< ..
72.72727 % in 3.52324700355530 s 284.366699218750 MB
Molecular integrals provided:
Size of MO map 284.366718292236 MB
Number of MO integrals: 14907681
cpu time : 424.931400000000 s
wall time : 4.41992998123169 s ( x 96.1398487768771 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.130913 GB ] [ VIRT MEM : 10.001019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.206791 s ] [ CPU TIME: 840.209335 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 1.131020 GB ] [ VIRT MEM : 10.001019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.207948 s ] [ CPU TIME: 840.209827 s ] <<<<< ..
* mo_label MCSCF
* Number of determinants 83886080
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.131020 GB ] [ VIRT MEM : 10.001019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.259306 s ] [ CPU TIME: 840.211147 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.131020 GB ] [ VIRT MEM : 10.001019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.259877 s ] [ CPU TIME: 840.211421 s ] <<<<< ..
* Dimension of the psi arrays 83886080
Starting slaves
Read psi_det
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 6.137001 GB ] [ VIRT MEM : 15.002003 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 344.510120 s ] [ CPU TIME: 3928.304986 s ] <<<<< ..
Read psi_coef 83886080 1
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 7.387043 GB ] [ VIRT MEM : 16.252987 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 432.730756 s ] [ CPU TIME: 4755.586777 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 7.387043 GB ] [ VIRT MEM : 16.252987 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 432.731417 s ] [ CPU TIME: 4755.587112 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.387043 GB ] [ VIRT MEM : 16.252987 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 432.732007 s ] [ CPU TIME: 4755.587383 s ] <<<<< ..
Read n_states_diag
* Number of unique alpha determinants 3268590
* Number of unique beta determinants 3267834
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 20.970039 GB ] [ VIRT MEM : 35.747993 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 533.756304 s ] [ CPU TIME: 9376.513019 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 20.970039 GB ] [ VIRT MEM : 35.747993 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 533.815509 s ] [ CPU TIME: 9381.253217 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 20.970039 GB ] [ VIRT MEM : 35.747993 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 533.825261 s ] [ CPU TIME: 9381.781565 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 20.981163 GB ] [ VIRT MEM : 35.803478 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 534.018726 s ] [ CPU TIME: 9406.299133 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 20.981163 GB ] [ VIRT MEM : 35.803478 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 534.023293 s ] [ CPU TIME: 9406.881029 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 20.983551 GB ] [ VIRT MEM : 35.803478 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 534.127451 s ] [ CPU TIME: 9420.213721 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 20.432110 GB ] [ VIRT MEM : 30.319435 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5129.172256 s ] [ CPU TIME: 15611.885315 s ] <<<<< ..
.. >>>>> [ RES MEM : 20.432110 GB ] [ VIRT MEM : 30.319435 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5129.172430 s ] [ CPU TIME: 15611.885459 s ] <<<<< ..
* Nuclear repulsion energy 209.2515402204424
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 20.432251 GB ] [ VIRT MEM : 30.319435 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5129.185859 s ] [ CPU TIME: 15611.885828 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 25.119846 GB ] [ VIRT MEM : 35.009396 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5133.647665 s ] [ CPU TIME: 15641.329043 s ] <<<<< ..
.. >>>>> [ RES MEM : 25.120781 GB ] [ VIRT MEM : 35.009529 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5134.033857 s ] [ CPU TIME: 15657.514725 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 27.573982 GB ] [ VIRT MEM : 37.421528 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5150.701263 s ] [ CPU TIME: 15827.794129 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 27.573982 GB ] [ VIRT MEM : 37.421528 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5150.708511 s ] [ CPU TIME: 15827.794567 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 27.573986 GB ] [ VIRT MEM : 37.421528 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5150.723992 s ] [ CPU TIME: 15827.794927 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 27.573986 GB ] [ VIRT MEM : 37.421528 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5150.772287 s ] [ CPU TIME: 15827.795344 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 27.573986 GB ] [ VIRT MEM : 37.421528 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5150.794153 s ] [ CPU TIME: 15827.795706 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 27.573986 GB ] [ VIRT MEM : 37.421528 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5150.800199 s ] [ CPU TIME: 15827.796031 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 27.573986 GB ] [ VIRT MEM : 37.421528 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5150.812763 s ] [ CPU TIME: 15827.796372 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 27.573986 GB ] [ VIRT MEM : 37.421528 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5150.955988 s ] [ CPU TIME: 15827.796790 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: csf_based ] <<<<< ..
.. >>>>> [ RES MEM : 27.589100 GB ] [ VIRT MEM : 37.421528 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5150.974773 s ] [ CPU TIME: 15830.142036 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 27.589100 GB ] [ VIRT MEM : 37.421528 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5150.985658 s ] [ CPU TIME: 15831.528461 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 27.589100 GB ] [ VIRT MEM : 37.421528 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5150.994183 s ] [ CPU TIME: 15832.611821 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 30.089176 GB ] [ VIRT MEM : 39.922020 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5151.763546 s ] [ CPU TIME: 15854.731951 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 30.706356 GB ] [ VIRT MEM : 40.547512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5152.659405 s ] [ CPU TIME: 15969.302737 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 30.706356 GB ] [ VIRT MEM : 40.547512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5152.698452 s ] [ CPU TIME: 15974.265079 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 30.706356 GB ] [ VIRT MEM : 40.547512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5152.759301 s ] [ CPU TIME: 15981.992066 s ] <<<<< ..
.. >>>>> [ RES MEM : 30.706356 GB ] [ VIRT MEM : 40.547512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5152.759572 s ] [ CPU TIME: 15982.028372 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83886080
* Number of threads for diagonalization 128
* Memory(Gb) 134.6567568443716
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.5656777940 0.002522 0.105E-02
1 -263.5729546626 0.002114 0.307E-04
2 -263.5730797287 0.002125 0.473E-05
3 -263.5730971552 0.002133 0.109E-05
4 -263.5731022965 0.002131 0.314E-06
5 -263.5731036072 0.002128 0.779E-07
6 -263.5731039438 0.002128 0.259E-07
7 -263.5731040477 0.002128 0.736E-08
8 -263.5731040797 0.002128 0.244E-08
9 -263.5731040894 0.002128 0.699E-09
10 -263.5731040924 0.002128 0.221E-09
11 -263.5731040934 0.002128 0.682E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 122.068176 GB ] [ VIRT MEM : 145.719658 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50418.536553 s ] [ CPU TIME: 92385.937908 s ] <<<<< ..
.. >>>>> [ RES MEM : 30.193214 GB ] [ VIRT MEM : 42.592197 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50427.465721 s ] [ CPU TIME: 92394.820493 s ] <<<<< ..
* Energy of state 1 -263.5731040933838
* S^2 of state 1 0.2128461722136940E-02
* Saved determinants 83886080
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 27.061775 GB ] [ VIRT MEM : 39.466908 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51023.292155 s ] [ CPU TIME: 96554.036121 s ] <<<<< ..
* Number of generators 83885874
* Number of comb teeth 100
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 30.477520 GB ] [ VIRT MEM : 42.857052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51026.495761 s ] [ CPU TIME: 96574.946048 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 31.106728 GB ] [ VIRT MEM : 43.482544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51027.381881 s ] [ CPU TIME: 96688.301816 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 31.106728 GB ] [ VIRT MEM : 43.482544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51027.393380 s ] [ CPU TIME: 96689.740920 s ] <<<<< ..
.. >>>>> [ RES MEM : 31.087761 GB ] [ VIRT MEM : 43.427460 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51079.174776 s ] [ CPU TIME: 97333.156784 s ] <<<<< ..
* Number of selectors 83885874
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 42.348793 GB ] [ VIRT MEM : 54.678951 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51085.060125 s ] [ CPU TIME: 97365.494682 s ] <<<<< ..
* Number of core MOs 6
* pt2_n_tasks_max 870
* PT2 Energy denominator -263.5731040933838
.. >>>>> [ RES MEM : 50.168999 GB ] [ VIRT MEM : 62.496185 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51159.475507 s ] [ CPU TIME: 104335.319892 s ] <<<<< ..
* Number of generators 83885874
* Number of comb teeth 100
.. >>>>> [ RES MEM : 50.168999 GB ] [ VIRT MEM : 62.496185 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51161.224852 s ] [ CPU TIME: 104337.068720 s ] <<<<< ..
* Number of selectors 83885874
* pt2_n_tasks_max 870
* Number of tasks 84688470
* Number of fragmented tasks 15088
* Number of threads for PT2 128
* Memory (Gb) 67.16106823079288
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
* Number of active MOs 98
Active MOs:
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
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 86.484550 GB ] [ VIRT MEM : 119.682381 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51387.272401 s ] [ CPU TIME: 109148.973786 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 107.924332 GB ] [ VIRT MEM : 154.253929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51397.550894 s ] [ CPU TIME: 110327.334375 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 108.073238 GB ] [ VIRT MEM : 154.253929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51397.589440 s ] [ CPU TIME: 110332.268427 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 108.116241 GB ] [ VIRT MEM : 153.627945 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51397.640333 s ] [ CPU TIME: 110338.391571 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 107.927879 GB ] [ VIRT MEM : 152.375977 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51397.655754 s ] [ CPU TIME: 110339.557522 s ] <<<<< ..
3 -263.601987 0.177E-02 0.243543 0.248E-01 0.003630 0.122E-03 8950.7537
4 -263.600659 0.187E-02 0.228380 0.235E-01 0.003517 0.148E-03 10525.8213
5 -263.600320 0.146E-02 0.225197 0.181E-01 0.003479 0.119E-03 11975.0377
6 -263.600974 0.136E-02 0.233194 0.168E-01 0.003535 0.112E-03 13381.0184
7 -263.600849 0.115E-02 0.232729 0.141E-01 0.003509 0.976E-04 14286.0302
8 -263.601222 0.106E-02 0.235305 0.124E-01 0.003561 0.994E-04 15664.8161
9 -263.601228 0.933E-03 0.234544 0.109E-01 0.003571 0.880E-04 16998.3974
10 -263.600933 0.884E-03 0.232925 0.986E-02 0.003524 0.927E-04 17221.9174
11 -263.600637 0.853E-03 0.229278 0.965E-02 0.003500 0.869E-04 17482.8784
12 -263.600526 0.785E-03 0.227927 0.889E-02 0.003491 0.797E-04 18346.9102
13 -263.600547 0.720E-03 0.227966 0.816E-02 0.003495 0.733E-04 18574.3611
14 -263.600493 0.668E-03 0.227264 0.758E-02 0.003491 0.679E-04 19449.1161
15 -263.600232 0.675E-03 0.224873 0.745E-02 0.003459 0.709E-04 20097.1258
16 -263.600331 0.640E-03 0.225170 0.697E-02 0.003479 0.694E-04 20129.7133
17 -263.600164 0.624E-03 0.223136 0.686E-02 0.003466 0.666E-04 20355.9550
18 -263.600412 0.639E-03 0.226030 0.709E-02 0.003489 0.669E-04 20804.1387
19 -263.600230 0.632E-03 0.224374 0.691E-02 0.003467 0.669E-04 21913.2388
20 -263.600414 0.627E-03 0.226029 0.676E-02 0.003487 0.664E-04 22828.8944
21 -263.600267 0.614E-03 0.224605 0.659E-02 0.003471 0.650E-04 23018.8613
22 -263.599980 0.653E-03 0.221711 0.692E-02 0.003442 0.685E-04 23311.2687
23 -263.600207 0.664E-03 0.223822 0.695E-02 0.003468 0.702E-04 23515.8259
24 -263.600273 0.639E-03 0.224561 0.669E-02 0.003473 0.674E-04 23970.7425
25 -263.600449 0.638E-03 0.226482 0.670E-02 0.003489 0.666E-04 24194.0055
26 -263.600627 0.639E-03 0.228523 0.675E-02 0.003504 0.657E-04 24334.9331
27 -263.600529 0.622E-03 0.227294 0.661E-02 0.003497 0.636E-04 25246.1127
28 -263.600567 0.601E-03 0.227735 0.639E-02 0.003500 0.613E-04 25930.5206
29 -263.600541 0.580E-03 0.228259 0.619E-02 0.003489 0.603E-04 26481.2272
30 -263.600540 0.561E-03 0.228366 0.597E-02 0.003487 0.582E-04 27289.6473
31 -263.600704 0.566E-03 0.230033 0.601E-02 0.003504 0.586E-04 27497.2240
32 -263.600603 0.556E-03 0.228694 0.597E-02 0.003498 0.569E-04 28116.1202
33 -263.600675 0.544E-03 0.229418 0.583E-02 0.003505 0.555E-04 28324.6580
34 -263.600713 0.529E-03 0.230001 0.568E-02 0.003506 0.539E-04 29028.9159
35 -263.600715 0.514E-03 0.229853 0.552E-02 0.003508 0.524E-04 29272.6731
36 -263.600757 0.501E-03 0.230096 0.537E-02 0.003514 0.514E-04 29406.0732
37 -263.600758 0.487E-03 0.229992 0.522E-02 0.003515 0.499E-04 29589.3858
38 -263.600815 0.477E-03 0.230376 0.510E-02 0.003522 0.490E-04 29766.1740
39 -263.600658 0.491E-03 0.228840 0.519E-02 0.003505 0.509E-04 30032.1435
40 -263.600646 0.478E-03 0.228464 0.507E-02 0.003508 0.497E-04 30196.4685
41 -263.600611 0.468E-03 0.227962 0.497E-02 0.003506 0.485E-04 30679.0276
42 -263.600583 0.457E-03 0.227950 0.485E-02 0.003500 0.477E-04 31125.7483
43 -263.600583 0.446E-03 0.227858 0.474E-02 0.003500 0.466E-04 31656.0363
44 -263.600506 0.443E-03 0.227173 0.468E-02 0.003491 0.464E-04 31861.2464
45 -263.600657 0.458E-03 0.228390 0.473E-02 0.003510 0.492E-04 32106.7733
46 -263.600759 0.460E-03 0.229144 0.469E-02 0.003524 0.502E-04 32181.7196
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.523751058420707E-003
-------
.. >>>>> [ RES MEM : 48.839081 GB ] [ VIRT MEM : 64.234642 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83885.306355 s ] [ CPU TIME: 4211052.513172 s ] <<<<< ..
* Number of generators 83885874
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 48.839092 GB ] [ VIRT MEM : 64.234642 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83888.240462 s ] [ CPU TIME: 4211055.446561 s ] <<<<< ..
* Number of selectors 83885874
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9689316021598103
Summary at N_det = 83886080
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.57310409
# PT2 -0.02765506 0.00046001
# rPT2 -0.02755796 0.00045839
#
# E+PT2 -263.60075916 0.00046001
# E+rPT2 -263.60066205 0.00045839
# ============ =============================
N_det = 83886080
N_states = 1
* State 1
< S^2 > = 2.128461722136940E-003
E = -263.573104093384
Variance = 0.229144413271286 +/- 4.690191085660619E-003
PT norm = 5.936119151786550E-002 +/- 4.229269945595013E-004
PT2 = -2.765506367435874E-002 +/- 4.600084927933627E-004
rPT2 = -2.755795629669036E-002 +/- 4.583932291669129E-004
E+PT2 = -263.600759157058 +/- 4.600084927933627E-004
E+rPT2 = -263.600662049680 +/- 4.583932291669129E-004
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 51.967949 GB ] [ VIRT MEM : 64.238377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83922.461492 s ] [ CPU TIME: 4214665.833545 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 = 209.251540220442
Ven = -1032.63765625300
Vee = 296.400991152304
Vecp = 0.000000000000000E+000
T = 263.412020786870
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 51.968044 GB ] [ VIRT MEM : 64.238377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84374.440084 s ] [ CPU TIME: 4272513.089157 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 51.968063 GB ] [ VIRT MEM : 64.238377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84374.456552 s ] [ CPU TIME: 4272515.175785 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 51.968063 GB ] [ VIRT MEM : 64.238377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84374.476769 s ] [ CPU TIME: 4272517.737231 s ] <<<<< ..
Wall time: 23:26:24

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@ -0,0 +1,720 @@
Master : irene5111
Slaves : irene5498,irene5500,irene6006,irene5981,irene5497,irene5982,irene5499,irene5664,irene5424
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Warning:
Two-electron integrals were not saved to disk in a previous run.
If the 4-index transformation takes time, you may consider
killing this job and running
qp_run four_idx_transform tetrazine_opt
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 26/06/2021 19:25:24
===============
Quantum Package
===============
Git Commit: Merge branch 'master' into dev
Git Date : Sat Jun 19 00:36:08 2021 +0200
Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
EZFIO Dir : tetrazine_opt
Task server running : tcp://10.131.8.32:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000283 s ] [ CPU TIME: 0.043770 s ] <<<<< ..
* mo_num 94
MO map initialized: 9970345
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018848 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.068786 s ] [ CPU TIME: 3.017175 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.018963 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.074011 s ] [ CPU TIME: 3.677359 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018963 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.094068 s ] [ CPU TIME: 6.225011 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.018963 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.199005 s ] [ CPU TIME: 19.551028 s ] <<<<< ..
AO map initialized : 12753775
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019173 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.237937 s ] [ CPU TIME: 24.491074 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019173 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.238944 s ] [ CPU TIME: 24.619353 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019234 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.280657 s ] [ CPU TIME: 29.898462 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019234 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.281428 s ] [ CPU TIME: 29.997683 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019291 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.363798 s ] [ CPU TIME: 40.415330 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019341 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.369713 s ] [ CPU TIME: 41.119859 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019341 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.371248 s ] [ CPU TIME: 41.315720 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019512 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.414048 s ] [ CPU TIME: 46.737448 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.021992 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.484964 s ] [ CPU TIME: 52.095386 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022217 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.498749 s ] [ CPU TIME: 53.851330 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022270 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.505870 s ] [ CPU TIME: 54.756399 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022278 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.516828 s ] [ CPU TIME: 56.148751 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022285 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.525703 s ] [ CPU TIME: 57.276678 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 1.260543
C 6.000000 0.000000 0.000000 -1.260543
N 7.000000 0.000000 1.194211 0.661330
N 7.000000 0.000000 -1.194211 0.661330
N 7.000000 0.000000 1.194211 -0.661330
N 7.000000 0.000000 -1.194211 -0.661330
H 1.000000 0.000000 0.000000 2.338174
H 1.000000 0.000000 0.000000 -2.338174
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0776 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 73.1072196960449 MB
Number of AO integrals : 6529765
cpu time : 315.090861000000 s
wall time : 2.67880511283875 s ( x 117.623659701805 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.123821 GB ] [ VIRT MEM : 8.947601 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.880496 s ] [ CPU TIME: 335.008867 s ] <<<<< ..
Read mo_coef
Buffers : 29.37022 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.746658 GB ] [ VIRT MEM : 11.111046 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.956281 s ] [ CPU TIME: 343.149029 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.746658 GB ] [ VIRT MEM : 11.111046 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.959726 s ] [ CPU TIME: 343.591336 s ] <<<<< ..
4.000000 % in 3.11761522293091 s 190.153194427490 MB
Molecular integrals provided:
Size of MO map 190.153022766113 MB
Number of MO integrals: 9967426
cpu time : 356.919486000000 s
wall time : 3.85290598869324 s ( x 92.6364378075713 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.912292 GB ] [ VIRT MEM : 9.754478 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.756746 s ] [ CPU TIME: 694.894268 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.912292 GB ] [ VIRT MEM : 9.754478 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.770956 s ] [ CPU TIME: 696.698660 s ] <<<<< ..
* mo_label MCSCF
* Number of determinants 83886080
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.912498 GB ] [ VIRT MEM : 9.754478 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.826196 s ] [ CPU TIME: 703.715896 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.912498 GB ] [ VIRT MEM : 9.754478 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.827231 s ] [ CPU TIME: 703.847958 s ] <<<<< ..
* Dimension of the psi arrays 83886080
Starting slaves
Read psi_det
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 5.917789 GB ] [ VIRT MEM : 14.755463 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 350.344063 s ] [ CPU TIME: 3852.541383 s ] <<<<< ..
Read psi_coef 83886080 1
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 7.168022 GB ] [ VIRT MEM : 16.006447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 433.663844 s ] [ CPU TIME: 4695.676761 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 7.168060 GB ] [ VIRT MEM : 16.006447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 433.664525 s ] [ CPU TIME: 4695.677048 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.168060 GB ] [ VIRT MEM : 16.006447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 433.665286 s ] [ CPU TIME: 4695.677287 s ] <<<<< ..
Read n_states_diag
* Number of unique alpha determinants 3028645
* Number of unique beta determinants 3030720
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 20.630245 GB ] [ VIRT MEM : 35.653160 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 533.283642 s ] [ CPU TIME: 9143.179087 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 20.630253 GB ] [ VIRT MEM : 35.653160 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 533.284440 s ] [ CPU TIME: 9143.256278 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 20.630253 GB ] [ VIRT MEM : 35.653160 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 533.286063 s ] [ CPU TIME: 9143.408113 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 20.640697 GB ] [ VIRT MEM : 35.708645 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 533.457686 s ] [ CPU TIME: 9165.128164 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 20.640697 GB ] [ VIRT MEM : 35.708645 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 533.461414 s ] [ CPU TIME: 9165.605966 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 20.642204 GB ] [ VIRT MEM : 35.708645 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 533.541672 s ] [ CPU TIME: 9175.867487 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 19.968479 GB ] [ VIRT MEM : 30.095127 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4148.375785 s ] [ CPU TIME: 13783.638239 s ] <<<<< ..
.. >>>>> [ RES MEM : 19.968620 GB ] [ VIRT MEM : 30.095127 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4148.375959 s ] [ CPU TIME: 13783.638382 s ] <<<<< ..
* Nuclear repulsion energy 212.8576743830178
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 19.968620 GB ] [ VIRT MEM : 30.095127 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4148.386535 s ] [ CPU TIME: 13783.638768 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 24.656227 GB ] [ VIRT MEM : 34.785088 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4152.771777 s ] [ CPU TIME: 13812.411516 s ] <<<<< ..
.. >>>>> [ RES MEM : 24.656689 GB ] [ VIRT MEM : 34.785221 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4152.957709 s ] [ CPU TIME: 13824.815125 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 27.113190 GB ] [ VIRT MEM : 37.208481 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4170.474861 s ] [ CPU TIME: 14004.187549 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 27.113190 GB ] [ VIRT MEM : 37.208481 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4170.492657 s ] [ CPU TIME: 14004.187922 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 27.113190 GB ] [ VIRT MEM : 37.208481 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4170.506342 s ] [ CPU TIME: 14004.188285 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 27.113190 GB ] [ VIRT MEM : 37.208481 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4170.543373 s ] [ CPU TIME: 14004.188612 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 27.113190 GB ] [ VIRT MEM : 37.208481 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4170.553636 s ] [ CPU TIME: 14004.188965 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 27.113190 GB ] [ VIRT MEM : 37.208481 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4170.568143 s ] [ CPU TIME: 14004.189337 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 27.113190 GB ] [ VIRT MEM : 37.208481 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4170.575810 s ] [ CPU TIME: 14004.189654 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 27.113190 GB ] [ VIRT MEM : 37.208481 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4170.581024 s ] [ CPU TIME: 14004.189986 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: csf_based ] <<<<< ..
.. >>>>> [ RES MEM : 27.130424 GB ] [ VIRT MEM : 37.208481 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4170.603121 s ] [ CPU TIME: 14006.962040 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 27.130424 GB ] [ VIRT MEM : 37.208481 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4170.619485 s ] [ CPU TIME: 14009.041989 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 27.130424 GB ] [ VIRT MEM : 37.208481 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4170.636287 s ] [ CPU TIME: 14011.178142 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 29.630520 GB ] [ VIRT MEM : 39.708973 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4171.471442 s ] [ CPU TIME: 14030.272080 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 30.251076 GB ] [ VIRT MEM : 40.334465 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4172.408623 s ] [ CPU TIME: 14150.017805 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 30.251076 GB ] [ VIRT MEM : 40.334465 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4172.417996 s ] [ CPU TIME: 14151.212184 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 30.251076 GB ] [ VIRT MEM : 40.334465 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4172.436782 s ] [ CPU TIME: 14153.597475 s ] <<<<< ..
.. >>>>> [ RES MEM : 30.251076 GB ] [ VIRT MEM : 40.334465 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4172.437041 s ] [ CPU TIME: 14153.632434 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83886080
* Number of threads for diagonalization 128
* Memory(Gb) 133.4081929065287
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.5233970068 0.002533 0.104E-02
1 -295.5308999419 0.002127 0.345E-04
2 -295.5310345178 0.002133 0.587E-05
3 -295.5310565732 0.002143 0.155E-05
4 -295.5310645517 0.002143 0.452E-06
5 -295.5310668020 0.002141 0.140E-06
6 -295.5310674346 0.002141 0.430E-07
7 -295.5310676300 0.002141 0.131E-07
8 -295.5310676868 0.002142 0.376E-08
9 -295.5310677027 0.002142 0.101E-08
10 -295.5310677072 0.002142 0.291E-09
11 -295.5310677084 0.002142 0.853E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 121.605850 GB ] [ VIRT MEM : 145.502537 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47173.078956 s ] [ CPU TIME: 88083.098937 s ] <<<<< ..
.. >>>>> [ RES MEM : 29.730915 GB ] [ VIRT MEM : 42.375076 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47180.677994 s ] [ CPU TIME: 88090.658953 s ] <<<<< ..
* Energy of state 1 -295.5310677084398
* S^2 of state 1 0.2141588281134954E-02
* Saved determinants 83886080
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 26.553802 GB ] [ VIRT MEM : 39.145760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47784.290331 s ] [ CPU TIME: 92295.318532 s ] <<<<< ..
* Number of generators 83885734
* Number of comb teeth 100
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 29.991367 GB ] [ VIRT MEM : 42.584736 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47787.023806 s ] [ CPU TIME: 92312.867852 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 30.621616 GB ] [ VIRT MEM : 43.210228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47788.041151 s ] [ CPU TIME: 92436.751758 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 30.621616 GB ] [ VIRT MEM : 43.210228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47788.059026 s ] [ CPU TIME: 92436.828000 s ] <<<<< ..
.. >>>>> [ RES MEM : 30.626858 GB ] [ VIRT MEM : 43.216438 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47839.320295 s ] [ CPU TIME: 93011.088179 s ] <<<<< ..
* Number of selectors 83885734
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 41.886581 GB ] [ VIRT MEM : 54.467930 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47845.207606 s ] [ CPU TIME: 93041.838282 s ] <<<<< ..
* Number of core MOs 6
* pt2_n_tasks_max 870
* PT2 Energy denominator -295.5310677084398
.. >>>>> [ RES MEM : 49.706490 GB ] [ VIRT MEM : 62.285164 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47920.672616 s ] [ CPU TIME: 100192.889557 s ] <<<<< ..
* Number of generators 83885734
* Number of comb teeth 100
.. >>>>> [ RES MEM : 49.706490 GB ] [ VIRT MEM : 62.285164 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47922.464967 s ] [ CPU TIME: 100194.681366 s ] <<<<< ..
* Number of selectors 83885734
* pt2_n_tasks_max 870
* Number of tasks 84517805
* Number of fragmented tasks 12512
* Number of threads for PT2 128
* Memory (Gb) 54.03737946666777
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
* Number of active MOs 88
Active MOs:
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
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 79.353550 GB ] [ VIRT MEM : 112.908859 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48140.861396 s ] [ CPU TIME: 105434.301566 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 97.585274 GB ] [ VIRT MEM : 142.214340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48150.870393 s ] [ CPU TIME: 106545.313464 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 97.619514 GB ] [ VIRT MEM : 142.214340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48150.874858 s ] [ CPU TIME: 106545.889438 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 97.649475 GB ] [ VIRT MEM : 142.214340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48150.879033 s ] [ CPU TIME: 106546.423731 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 97.697060 GB ] [ VIRT MEM : 142.214340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48150.885222 s ] [ CPU TIME: 106547.216518 s ] <<<<< ..
3 -295.558142 0.142E-02 0.233791 0.894E-02 0.003305 0.221E-03 8047.4115
4 -295.558025 0.962E-03 0.229705 0.748E-02 0.003331 0.151E-03 9615.5254
5 -295.559127 0.139E-02 0.239301 0.117E-01 0.003459 0.179E-03 10928.4958
6 -295.558435 0.133E-02 0.232875 0.116E-01 0.003381 0.166E-03 12352.6276
7 -295.558373 0.112E-02 0.233081 0.973E-02 0.003368 0.140E-03 13367.9395
8 -295.558724 0.103E-02 0.236441 0.907E-02 0.003407 0.127E-03 14670.3496
9 -295.559548 0.124E-02 0.243761 0.110E-01 0.003506 0.151E-03 15862.4278
10 -295.560024 0.121E-02 0.249075 0.112E-01 0.003547 0.141E-03 16009.2587
11 -295.560107 0.109E-02 0.250373 0.102E-01 0.003550 0.127E-03 16183.7056
12 -295.560875 0.127E-02 0.257551 0.118E-01 0.003638 0.147E-03 16740.8651
13 -295.560690 0.118E-02 0.255638 0.110E-01 0.003620 0.136E-03 16949.9085
14 -295.560559 0.110E-02 0.254513 0.103E-01 0.003602 0.127E-03 17747.6116
15 -295.560078 0.113E-02 0.249830 0.107E-01 0.003552 0.128E-03 18065.5096
16 -295.560171 0.106E-02 0.251324 0.101E-01 0.003556 0.120E-03 18138.9805
17 -295.560223 0.999E-03 0.251844 0.948E-02 0.003561 0.113E-03 18365.8808
18 -295.560113 0.947E-03 0.250590 0.902E-02 0.003549 0.107E-03 18596.5550
19 -295.560275 0.910E-03 0.251551 0.858E-02 0.003577 0.105E-03 19201.0378
20 -295.560565 0.912E-03 0.254438 0.865E-02 0.003608 0.104E-03 19859.8753
21 -295.560396 0.884E-03 0.252780 0.840E-02 0.003590 0.101E-03 20012.0287
22 -295.560045 0.914E-03 0.249835 0.854E-02 0.003547 0.105E-03 20221.3952
23 -295.560046 0.873E-03 0.249749 0.815E-02 0.003547 0.101E-03 20374.6347
24 -295.559959 0.840E-03 0.248266 0.795E-02 0.003545 0.962E-04 20672.0983
25 -295.560332 0.888E-03 0.251908 0.846E-02 0.003586 0.101E-03 20864.1077
26 -295.560409 0.856E-03 0.252412 0.814E-02 0.003597 0.976E-04 21017.7530
27 -295.560621 0.851E-03 0.254744 0.818E-02 0.003619 0.962E-04 21668.6591
28 -295.560540 0.824E-03 0.254002 0.791E-02 0.003609 0.932E-04 22156.5421
29 -295.560470 0.798E-03 0.253628 0.765E-02 0.003598 0.906E-04 22571.2692
30 -295.560259 0.799E-03 0.251690 0.764E-02 0.003573 0.910E-04 23113.9475
31 -295.560384 0.783E-03 0.253343 0.757E-02 0.003582 0.884E-04 23247.2136
32 -295.560448 0.761E-03 0.253638 0.733E-02 0.003592 0.862E-04 23499.9998
33 -295.560456 0.737E-03 0.253576 0.710E-02 0.003593 0.835E-04 23685.7182
34 -295.560560 0.723E-03 0.254761 0.700E-02 0.003602 0.814E-04 24046.0889
35 -295.560583 0.702E-03 0.255378 0.682E-02 0.003599 0.791E-04 24253.3143
36 -295.560471 0.691E-03 0.254178 0.674E-02 0.003588 0.776E-04 24403.5419
37 -295.560481 0.672E-03 0.254627 0.657E-02 0.003586 0.755E-04 24554.4617
38 -295.560518 0.655E-03 0.254527 0.639E-02 0.003595 0.741E-04 24724.7789
39 -295.560593 0.642E-03 0.255199 0.626E-02 0.003604 0.726E-04 24857.8774
40 -295.560534 0.629E-03 0.254911 0.611E-02 0.003593 0.715E-04 25040.5031
41 -295.560444 0.620E-03 0.253909 0.604E-02 0.003585 0.702E-04 25356.4341
42 -295.560389 0.608E-03 0.253551 0.591E-02 0.003577 0.690E-04 25483.9550
43 -295.560447 0.596E-03 0.254019 0.579E-02 0.003584 0.677E-04 25767.4742
44 -295.560506 0.585E-03 0.254538 0.568E-02 0.003590 0.665E-04 25826.5973
45 -295.560350 0.593E-03 0.252885 0.579E-02 0.003575 0.667E-04 25947.8057
47 -295.560425 0.570E-03 0.253997 0.560E-02 0.003580 0.640E-04 26169.2065
48 -295.560461 0.559E-03 0.254153 0.548E-02 0.003586 0.629E-04 26291.5508
49 -295.560500 0.549E-03 0.254151 0.537E-02 0.003595 0.623E-04 26375.3963
50 -295.560628 0.554E-03 0.255242 0.538E-02 0.003610 0.630E-04 26507.2481
51 -295.560554 0.548E-03 0.254815 0.529E-02 0.003600 0.627E-04 26636.9695
52 -295.560476 0.542E-03 0.253996 0.525E-02 0.003592 0.619E-04 26848.2151
54 -295.560295 0.539E-03 0.252506 0.518E-02 0.003570 0.618E-04 26984.2091
55 -295.560275 0.530E-03 0.252111 0.510E-02 0.003571 0.606E-04 27158.2738
56 -295.560155 0.533E-03 0.250977 0.513E-02 0.003558 0.609E-04 27206.7057
58 -295.559985 0.532E-03 0.249282 0.513E-02 0.003540 0.605E-04 27326.4535
59 -295.560109 0.538E-03 0.250370 0.515E-02 0.003555 0.614E-04 27387.4012
61 -295.560092 0.524E-03 0.250312 0.505E-02 0.003553 0.595E-04 27563.9553
62 -295.560145 0.518E-03 0.250700 0.498E-02 0.003560 0.590E-04 27674.4709
63 -295.560103 0.511E-03 0.250327 0.492E-02 0.003554 0.583E-04 27837.5609
64 -295.560044 0.507E-03 0.249805 0.487E-02 0.003547 0.579E-04 27865.6441
65 -295.560047 0.499E-03 0.249944 0.480E-02 0.003546 0.570E-04 27934.0022
67 -295.559995 0.489E-03 0.250174 0.474E-02 0.003534 0.561E-04 28076.1746
68 -295.559978 0.482E-03 0.249831 0.468E-02 0.003534 0.553E-04 28169.3746
69 -295.560046 0.480E-03 0.250689 0.469E-02 0.003540 0.547E-04 28295.5033
70 -295.560085 0.474E-03 0.251091 0.464E-02 0.003544 0.541E-04 28316.7003
71 -295.560156 0.473E-03 0.251545 0.459E-02 0.003554 0.543E-04 28488.9460
72 -295.560210 0.470E-03 0.252095 0.456E-02 0.003559 0.538E-04 28492.9060
73 -295.560336 0.480E-03 0.253728 0.479E-02 0.003569 0.539E-04 28537.7017
74 -295.560322 0.474E-03 0.253494 0.473E-02 0.003568 0.532E-04 28704.4537
75 -295.560223 0.478E-03 0.252519 0.477E-02 0.003558 0.535E-04 28740.6443
76 -295.560267 0.474E-03 0.252874 0.472E-02 0.003564 0.531E-04 28874.0654
77 -295.560155 0.481E-03 0.251741 0.479E-02 0.003553 0.536E-04 29052.7748
78 -295.560194 0.476E-03 0.252223 0.476E-02 0.003556 0.530E-04 29162.3288
79 -295.560123 0.476E-03 0.251458 0.476E-02 0.003549 0.527E-04 29227.2124
80 -295.560123 0.470E-03 0.251346 0.470E-02 0.003550 0.521E-04 29400.7357
82 -295.560135 0.458E-03 0.251445 0.458E-02 0.003552 0.508E-04 29520.3183
83 -295.560095 0.454E-03 0.250911 0.456E-02 0.003549 0.503E-04 29545.7991
84 -295.560080 0.449E-03 0.250777 0.451E-02 0.003547 0.497E-04 29676.0656
85 -295.560055 0.445E-03 0.250537 0.446E-02 0.003545 0.492E-04 29760.1391
86 -295.560063 0.439E-03 0.250726 0.441E-02 0.003544 0.486E-04 29899.2360
87 -295.560028 0.435E-03 0.250336 0.437E-02 0.003541 0.481E-04 30037.5089
89 -295.559966 0.430E-03 0.249605 0.432E-02 0.003535 0.475E-04 30118.5699
90 -295.559952 0.426E-03 0.249474 0.427E-02 0.003534 0.470E-04 30168.1773
91 -295.559981 0.422E-03 0.249703 0.423E-02 0.003538 0.466E-04 30238.5846
92 -295.559896 0.426E-03 0.248891 0.426E-02 0.003528 0.470E-04 30416.1561
93 -295.559956 0.426E-03 0.249693 0.429E-02 0.003533 0.467E-04 30543.7628
94 -295.559995 0.423E-03 0.249851 0.425E-02 0.003540 0.467E-04 30554.9332
95 -295.559967 0.419E-03 0.249490 0.422E-02 0.003538 0.463E-04 30572.4803
96 -295.559987 0.415E-03 0.249608 0.418E-02 0.003541 0.459E-04 30721.2109
97 -295.559934 0.415E-03 0.249116 0.417E-02 0.003534 0.459E-04 30841.4315
98 -295.560021 0.419E-03 0.249969 0.421E-02 0.003543 0.463E-04 30898.4533
101 -295.560016 0.408E-03 0.250159 0.411E-02 0.003540 0.450E-04 31060.0881
103 -295.560034 0.400E-03 0.250301 0.403E-02 0.003543 0.443E-04 31200.9528
104 -295.560029 0.397E-03 0.250321 0.399E-02 0.003541 0.439E-04 31238.2226
105 -295.560022 0.393E-03 0.250511 0.396E-02 0.003537 0.436E-04 31434.3166
107 -295.560001 0.386E-03 0.250490 0.388E-02 0.003534 0.429E-04 31570.6042
110 -295.559979 0.380E-03 0.250410 0.382E-02 0.003530 0.422E-04 31719.8990
111 -295.559929 0.380E-03 0.249996 0.381E-02 0.003523 0.423E-04 31883.7323
113 -295.559904 0.376E-03 0.249751 0.376E-02 0.003521 0.418E-04 31919.4270
114 -295.559904 0.372E-03 0.249687 0.373E-02 0.003521 0.415E-04 32121.7972
115 -295.559916 0.369E-03 0.249769 0.370E-02 0.003523 0.411E-04 32217.7918
117 -295.559874 0.365E-03 0.249364 0.365E-02 0.003519 0.406E-04 32245.2346
118 -295.559881 0.362E-03 0.249398 0.362E-02 0.003520 0.403E-04 32274.3283
120 -295.559812 0.359E-03 0.248805 0.359E-02 0.003511 0.401E-04 32464.9867
121 -295.559890 0.365E-03 0.249510 0.363E-02 0.003520 0.407E-04 32521.1584
122 -295.559838 0.366E-03 0.249011 0.363E-02 0.003514 0.408E-04 32633.3520
123 -295.559906 0.369E-03 0.249630 0.366E-02 0.003522 0.412E-04 32767.0516
124 -295.559866 0.368E-03 0.249307 0.364E-02 0.003517 0.412E-04 32904.5790
125 -295.559846 0.366E-03 0.249039 0.362E-02 0.003515 0.409E-04 32994.6840
126 -295.559869 0.364E-03 0.249234 0.360E-02 0.003518 0.407E-04 33151.4236
127 -295.559849 0.361E-03 0.249000 0.358E-02 0.003517 0.404E-04 33195.7334
128 -295.559856 0.359E-03 0.249073 0.355E-02 0.003517 0.401E-04 33262.1795
129 -295.559952 0.369E-03 0.250012 0.365E-02 0.003527 0.411E-04 33354.7105
131 -295.559950 0.365E-03 0.249959 0.362E-02 0.003528 0.406E-04 33452.7568
132 -295.559924 0.363E-03 0.249688 0.360E-02 0.003525 0.404E-04 33494.6778
134 -295.559918 0.360E-03 0.249541 0.357E-02 0.003525 0.399E-04 33599.8905
135 -295.559951 0.359E-03 0.249837 0.355E-02 0.003529 0.398E-04 33718.3608
136 -295.559978 0.357E-03 0.250074 0.353E-02 0.003533 0.397E-04 33789.4588
137 -295.559981 0.354E-03 0.250072 0.351E-02 0.003533 0.394E-04 33916.3564
138 -295.559955 0.353E-03 0.249874 0.349E-02 0.003530 0.393E-04 33938.3453
139 -295.559922 0.352E-03 0.249595 0.347E-02 0.003526 0.392E-04 34096.4343
141 -295.559939 0.347E-03 0.249748 0.343E-02 0.003528 0.387E-04 34180.1163
142 -295.559929 0.345E-03 0.249637 0.341E-02 0.003527 0.384E-04 34284.3271
143 -295.559940 0.342E-03 0.249798 0.338E-02 0.003528 0.381E-04 34435.7894
144 -295.559907 0.342E-03 0.249485 0.337E-02 0.003524 0.380E-04 34466.7897
146 -295.559943 0.338E-03 0.249729 0.333E-02 0.003529 0.377E-04 34558.3940
147 -295.559988 0.339E-03 0.250064 0.333E-02 0.003535 0.379E-04 34623.0745
148 -295.559978 0.336E-03 0.249906 0.331E-02 0.003535 0.377E-04 34827.6558
149 -295.559962 0.334E-03 0.249753 0.329E-02 0.003533 0.375E-04 34868.7106
150 -295.559976 0.333E-03 0.249814 0.327E-02 0.003535 0.373E-04 34926.2926
151 -295.560014 0.333E-03 0.250246 0.327E-02 0.003539 0.372E-04 34960.2482
152 -295.559992 0.331E-03 0.250071 0.326E-02 0.003536 0.370E-04 35000.7777
153 -295.559973 0.329E-03 0.249821 0.325E-02 0.003535 0.368E-04 35201.4308
154 -295.559962 0.328E-03 0.249717 0.323E-02 0.003533 0.366E-04 35301.2917
155 -295.559983 0.326E-03 0.249902 0.321E-02 0.003536 0.365E-04 35464.1567
156 -295.559985 0.324E-03 0.249927 0.319E-02 0.003536 0.362E-04 35641.2864
159 -295.559922 0.322E-03 0.249385 0.317E-02 0.003528 0.360E-04 35651.2656
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.528044954047565E-003
-------
.. >>>>> [ RES MEM : 48.106361 GB ] [ VIRT MEM : 63.788773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83926.966610 s ] [ CPU TIME: 4626997.637335 s ] <<<<< ..
* Number of generators 83885734
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 48.106380 GB ] [ VIRT MEM : 63.788773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83928.856332 s ] [ CPU TIME: 4626999.526617 s ] <<<<< ..
* Number of selectors 83885734
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9766396115384814
Summary at N_det = 83886080
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.53106771
# PT2 -0.02885417 0.00032239
# rPT2 -0.02875273 0.00032125
#
# E+PT2 -295.55992188 0.00032239
# E+rPT2 -295.55982044 0.00032125
# ============ =============================
N_det = 83886080
N_states = 1
* State 1
< S^2 > = 2.141588281134954E-003
E = -295.531067708440
Variance = 0.249384987935403 +/- 3.173808831688863E-003
PT norm = 5.939734803884399E-002 +/- 3.029958404422890E-004
PT2 = -2.885417100353340E-002 +/- 3.223874475846934E-004
rPT2 = -2.875273007926216E-002 +/- 3.212540488586503E-004
E+PT2 = -295.559921879443 +/- 3.223874475846934E-004
E+rPT2 = -295.559820438519 +/- 3.212540488586503E-004
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 51.231495 GB ] [ VIRT MEM : 63.788773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83965.056974 s ] [ CPU TIME: 4630829.433731 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 = 212.857674383018
Ven = -1115.84976961374
Vee = 312.115005386836
Vecp = 0.000000000000000E+000
T = 295.346022135444
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 51.231590 GB ] [ VIRT MEM : 63.788773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84384.554939 s ] [ CPU TIME: 4684519.904127 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 51.231613 GB ] [ VIRT MEM : 63.788773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84384.666579 s ] [ CPU TIME: 4684534.077647 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 51.231613 GB ] [ VIRT MEM : 63.788773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84384.707023 s ] [ CPU TIME: 4684539.206745 s ] <<<<< ..
Wall time: 23:26:34

6658
output/thiophene_opt.fci.out Normal file
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2901
output/thiophene_opt.fci2.out Normal file
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854
output/thiophene_opt.fci3.out Normal file
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@ -0,0 +1,854 @@
Master : irene4243
Slaves : irene4244,irene4254,irene4255,irene5986,irene4245,irene6115,irene5440,irene4253,irene6109
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Warning:
Two-electron integrals were not saved to disk in a previous run.
If the 4-index transformation takes time, you may consider
killing this job and running
qp_run four_idx_transform thiophene_opt
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 26/06/2021 19:25:53
===============
Quantum Package
===============
Git Commit: Merge branch 'master' into dev
Git Date : Sat Jun 19 00:36:08 2021 +0200
Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
EZFIO Dir : thiophene_opt
Task server running : tcp://10.131.1.64:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000293 s ] [ CPU TIME: 0.040876 s ] <<<<< ..
* mo_num 94
MO map initialized: 9970345
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018856 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.042100 s ] [ CPU TIME: 0.283754 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.018970 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.046787 s ] [ CPU TIME: 0.871105 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018970 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.060088 s ] [ CPU TIME: 2.561415 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.018970 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.072955 s ] [ CPU TIME: 4.195881 s ] <<<<< ..
AO map initialized : 12253725
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019196 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.077128 s ] [ CPU TIME: 4.722511 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019196 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.077938 s ] [ CPU TIME: 4.825186 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019257 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.081956 s ] [ CPU TIME: 5.321527 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019257 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.082683 s ] [ CPU TIME: 5.412288 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019314 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.087135 s ] [ CPU TIME: 5.927923 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019375 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.091582 s ] [ CPU TIME: 6.432750 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019375 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.092763 s ] [ CPU TIME: 6.585277 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019577 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.096433 s ] [ CPU TIME: 7.044229 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.022053 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.171797 s ] [ CPU TIME: 12.161548 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022251 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.174329 s ] [ CPU TIME: 12.486873 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022324 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.177983 s ] [ CPU TIME: 12.952116 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022331 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.180926 s ] [ CPU TIME: 13.325960 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022354 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.184090 s ] [ CPU TIME: 13.729241 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.234796 -0.052169
C 6.000000 0.000000 -1.234796 -0.052169
C 6.000000 0.000000 0.711065 -1.313935
C 6.000000 0.000000 -0.711065 -1.313935
S 16.000000 0.000000 0.000000 1.149641
H 1.000000 0.000000 2.270319 0.235893
H 1.000000 0.000000 -2.270319 0.235893
H 1.000000 0.000000 1.316382 -2.205444
H 1.000000 0.000000 -1.316382 -2.205444
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0748 Angstrom
Starting slaves
Sorting the map
AO integrals provided:
Size of AO map : 75.8041572570801 MB
Number of AO integrals : 6444674
cpu time : 393.684219000000 s
wall time : 31.6864089965820 s ( x 12.4243873467159 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.126080 GB ] [ VIRT MEM : 8.953453 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.762087 s ] [ CPU TIME: 398.249961 s ] <<<<< ..
Read mo_coef
Buffers : 28.68890 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.744041 GB ] [ VIRT MEM : 11.609451 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.953987 s ] [ CPU TIME: 409.876978 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.744041 GB ] [ VIRT MEM : 11.609451 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.960379 s ] [ CPU TIME: 410.692230 s ] <<<<< ..
1.010101 % in 2.65540599822998 s 190.179687500000 MB
Molecular integrals provided:
Size of MO map 190.179687500000 MB
Number of MO integrals: 9970344
cpu time : 309.158919000000 s
wall time : 3.37429690361023 s ( x 91.6217297503443 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.747334 GB ] [ VIRT MEM : 9.593155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.180085 s ] [ CPU TIME: 712.950472 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.747334 GB ] [ VIRT MEM : 9.593155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.186459 s ] [ CPU TIME: 713.761818 s ] <<<<< ..
* mo_label MCSCF
* Number of determinants 83886080
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.747334 GB ] [ VIRT MEM : 9.593155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.224488 s ] [ CPU TIME: 718.592205 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.747334 GB ] [ VIRT MEM : 9.593155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.225258 s ] [ CPU TIME: 718.690312 s ] <<<<< ..
* Dimension of the psi arrays 83886080
Read psi_det
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 5.757053 GB ] [ VIRT MEM : 14.594139 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 305.232358 s ] [ CPU TIME: 3955.691298 s ] <<<<< ..
Read psi_coef 83886080 1
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 7.006821 GB ] [ VIRT MEM : 15.845123 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 378.565147 s ] [ CPU TIME: 4951.117533 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 7.006821 GB ] [ VIRT MEM : 15.845123 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 378.569023 s ] [ CPU TIME: 4951.117826 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.006821 GB ] [ VIRT MEM : 15.845123 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 378.577611 s ] [ CPU TIME: 4951.118097 s ] <<<<< ..
Read n_states_diag
* Number of unique alpha determinants 2845764
* Number of unique beta determinants 2848404
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 20.296856 GB ] [ VIRT MEM : 35.353840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 472.315512 s ] [ CPU TIME: 9042.619017 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 20.296856 GB ] [ VIRT MEM : 35.353840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 472.316436 s ] [ CPU TIME: 9042.750823 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 20.296856 GB ] [ VIRT MEM : 35.353840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 472.319767 s ] [ CPU TIME: 9043.175269 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 20.309536 GB ] [ VIRT MEM : 35.409325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 472.502279 s ] [ CPU TIME: 9066.316481 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 20.309536 GB ] [ VIRT MEM : 35.409325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 472.506400 s ] [ CPU TIME: 9066.842239 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 20.310532 GB ] [ VIRT MEM : 35.409325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 472.599453 s ] [ CPU TIME: 9078.734488 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 19.769028 GB ] [ VIRT MEM : 29.919113 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4373.177716 s ] [ CPU TIME: 13969.755009 s ] <<<<< ..
.. >>>>> [ RES MEM : 19.769028 GB ] [ VIRT MEM : 29.919113 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4373.177886 s ] [ CPU TIME: 13969.755147 s ] <<<<< ..
* Nuclear repulsion energy 202.7006506490766
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 19.769028 GB ] [ VIRT MEM : 29.919113 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4373.188443 s ] [ CPU TIME: 13969.755535 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 24.456806 GB ] [ VIRT MEM : 34.609074 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4377.615392 s ] [ CPU TIME: 13999.200145 s ] <<<<< ..
.. >>>>> [ RES MEM : 24.457302 GB ] [ VIRT MEM : 34.609207 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4378.094047 s ] [ CPU TIME: 14032.261342 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 26.901711 GB ] [ VIRT MEM : 37.034775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4395.021458 s ] [ CPU TIME: 14207.910702 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 26.901711 GB ] [ VIRT MEM : 37.034775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4395.071724 s ] [ CPU TIME: 14207.911125 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 26.901714 GB ] [ VIRT MEM : 37.034775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4395.151681 s ] [ CPU TIME: 14207.911531 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 26.901714 GB ] [ VIRT MEM : 37.034775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4395.163297 s ] [ CPU TIME: 14207.911845 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 26.901714 GB ] [ VIRT MEM : 37.034775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4395.178298 s ] [ CPU TIME: 14207.912160 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 26.901714 GB ] [ VIRT MEM : 37.034775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4395.235490 s ] [ CPU TIME: 14207.912570 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 26.901714 GB ] [ VIRT MEM : 37.034775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4395.244486 s ] [ CPU TIME: 14207.912877 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 26.901714 GB ] [ VIRT MEM : 37.034775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4395.257610 s ] [ CPU TIME: 14207.913215 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: csf_based ] <<<<< ..
.. >>>>> [ RES MEM : 26.927063 GB ] [ VIRT MEM : 37.046505 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4395.307517 s ] [ CPU TIME: 14214.144221 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 26.927063 GB ] [ VIRT MEM : 37.046505 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4395.318237 s ] [ CPU TIME: 14215.508958 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 26.927063 GB ] [ VIRT MEM : 37.046505 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4395.336323 s ] [ CPU TIME: 14217.806297 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 29.427116 GB ] [ VIRT MEM : 39.546997 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4396.146541 s ] [ CPU TIME: 14234.746057 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 30.052540 GB ] [ VIRT MEM : 40.172489 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4397.120766 s ] [ CPU TIME: 14359.211579 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 30.052540 GB ] [ VIRT MEM : 40.172489 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4397.222019 s ] [ CPU TIME: 14372.074418 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 30.052540 GB ] [ VIRT MEM : 40.172489 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4397.335504 s ] [ CPU TIME: 14379.318196 s ] <<<<< ..
.. >>>>> [ RES MEM : 30.052540 GB ] [ VIRT MEM : 40.172489 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4397.335730 s ] [ CPU TIME: 14379.318389 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83886080
* Number of threads for diagonalization 128
* Memory(Gb) 132.4512282498181
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -552.0197539826 0.001939 0.808E-03
1 -552.0246593619 0.001577 0.338E-04
2 -552.0247533188 0.001586 0.417E-05
3 -552.0247674338 0.001596 0.112E-05
4 -552.0247720955 0.001597 0.306E-06
5 -552.0247733048 0.001595 0.730E-07
6 -552.0247735725 0.001595 0.193E-07
7 -552.0247736375 0.001596 0.511E-08
8 -552.0247736538 0.001596 0.127E-08
9 -552.0247736580 0.001596 0.323E-09
10 -552.0247736591 0.001596 0.848E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 117.651485 GB ] [ VIRT MEM : 145.335350 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42458.322758 s ] [ CPU TIME: 73152.437344 s ] <<<<< ..
.. >>>>> [ RES MEM : 29.526562 GB ] [ VIRT MEM : 42.207890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42465.743623 s ] [ CPU TIME: 73159.845705 s ] <<<<< ..
* Energy of state 1 -552.0247736590690
* S^2 of state 1 0.1596138543096427E-02
* Saved determinants 83886080
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 26.396660 GB ] [ VIRT MEM : 39.082600 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42973.683672 s ] [ CPU TIME: 77539.573865 s ] <<<<< ..
* Number of generators 83885663
* Number of comb teeth 100
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 29.834488 GB ] [ VIRT MEM : 42.521576 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42976.373381 s ] [ CPU TIME: 77548.999305 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 30.462151 GB ] [ VIRT MEM : 43.147068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42977.317397 s ] [ CPU TIME: 77669.593955 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 30.462151 GB ] [ VIRT MEM : 43.147068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42977.339218 s ] [ CPU TIME: 77671.955687 s ] <<<<< ..
.. >>>>> [ RES MEM : 30.428471 GB ] [ VIRT MEM : 43.059544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43026.290614 s ] [ CPU TIME: 78204.510978 s ] <<<<< ..
* Number of selectors 83885663
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 41.694920 GB ] [ VIRT MEM : 54.311035 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43032.077404 s ] [ CPU TIME: 78238.087772 s ] <<<<< ..
* Number of core MOs 9
* pt2_n_tasks_max 950
* PT2 Energy denominator -552.0247736590690
.. >>>>> [ RES MEM : 49.511276 GB ] [ VIRT MEM : 62.128269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43101.803779 s ] [ CPU TIME: 84658.737963 s ] <<<<< ..
* Number of generators 83885663
* Number of comb teeth 100
.. >>>>> [ RES MEM : 49.511295 GB ] [ VIRT MEM : 62.128269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43103.546188 s ] [ CPU TIME: 84660.480267 s ] <<<<< ..
* Number of selectors 83885663
* pt2_n_tasks_max 950
* Number of tasks 84473593
* Number of fragmented tasks 10090
* Number of threads for PT2 128
* Memory (Gb) 57.07473732534796
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
* Number of active MOs 85
Active MOs:
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
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 81.425793 GB ] [ VIRT MEM : 114.314465 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43341.506314 s ] [ CPU TIME: 90279.501939 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 103.902527 GB ] [ VIRT MEM : 156.525528 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43353.177219 s ] [ CPU TIME: 91523.572641 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 104.250809 GB ] [ VIRT MEM : 156.525528 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43353.317084 s ] [ CPU TIME: 91541.413128 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 104.435814 GB ] [ VIRT MEM : 156.009899 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43353.439400 s ] [ CPU TIME: 91555.745766 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 104.731277 GB ] [ VIRT MEM : 153.505962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43353.702612 s ] [ CPU TIME: 91582.233382 s ] <<<<< ..
3 -552.045336 0.312E-02 0.147812 0.197E-01 0.003010 0.492E-03 6743.0566
4 -552.045013 0.212E-02 0.144642 0.137E-01 0.002979 0.332E-03 8029.8672
5 -552.044486 0.170E-02 0.140550 0.112E-01 0.002910 0.261E-03 9113.1998
6 -552.044681 0.138E-02 0.143289 0.949E-02 0.002912 0.210E-03 10184.3375
7 -552.044206 0.126E-02 0.140030 0.865E-02 0.002841 0.191E-03 10924.7128
8 -552.043979 0.111E-02 0.138003 0.774E-02 0.002814 0.167E-03 11934.2993
9 -552.044027 0.976E-03 0.138793 0.683E-02 0.002812 0.147E-03 12893.9206
10 -552.043905 0.879E-03 0.138298 0.611E-02 0.002785 0.134E-03 13060.7957
11 -552.043951 0.794E-03 0.138548 0.552E-02 0.002795 0.121E-03 13233.0460
12 -552.043620 0.799E-03 0.135717 0.580E-02 0.002754 0.118E-03 13732.3706
13 -552.043693 0.737E-03 0.135755 0.533E-02 0.002774 0.110E-03 13947.9667
14 -552.043954 0.732E-03 0.137911 0.540E-02 0.002805 0.107E-03 14393.5080
15 -552.043892 0.683E-03 0.137911 0.502E-02 0.002787 0.101E-03 14709.7840
16 -552.043671 0.676E-03 0.136418 0.493E-02 0.002753 0.100E-03 14765.3068
17 -552.043635 0.636E-03 0.136654 0.463E-02 0.002739 0.952E-04 14987.2518
18 -552.043565 0.603E-03 0.135960 0.442E-02 0.002732 0.900E-04 15291.4166
19 -552.043608 0.572E-03 0.136100 0.418E-02 0.002741 0.855E-04 15719.0110
20 -552.043432 0.570E-03 0.134810 0.417E-02 0.002715 0.850E-04 16248.1001
21 -552.043533 0.551E-03 0.135603 0.404E-02 0.002730 0.820E-04 16353.6250
22 -552.043444 0.533E-03 0.134797 0.394E-02 0.002720 0.788E-04 16547.2184
23 -552.043360 0.516E-03 0.134234 0.380E-02 0.002708 0.763E-04 16690.0505
24 -552.043264 0.504E-03 0.133504 0.372E-02 0.002694 0.744E-04 16933.9041
25 -552.043395 0.501E-03 0.134906 0.383E-02 0.002706 0.723E-04 17060.9168
26 -552.043185 0.526E-03 0.133343 0.401E-02 0.002676 0.756E-04 17275.3424
27 -552.043139 0.508E-03 0.132877 0.388E-02 0.002672 0.729E-04 17704.4127
28 -552.042996 0.510E-03 0.131996 0.384E-02 0.002648 0.741E-04 18122.0494
29 -552.043026 0.492E-03 0.132246 0.371E-02 0.002652 0.715E-04 18389.3006
30 -552.042905 0.491E-03 0.131213 0.373E-02 0.002638 0.704E-04 18842.0625
31 -552.042919 0.475E-03 0.131269 0.361E-02 0.002640 0.681E-04 19045.9313
32 -552.042761 0.486E-03 0.130108 0.368E-02 0.002618 0.697E-04 19315.5063
33 -552.042654 0.483E-03 0.129266 0.367E-02 0.002603 0.691E-04 19583.2925
34 -552.042662 0.469E-03 0.129187 0.356E-02 0.002606 0.671E-04 19756.6021
35 -552.042543 0.471E-03 0.128222 0.359E-02 0.002590 0.671E-04 19910.7305
36 -552.042546 0.457E-03 0.128355 0.349E-02 0.002589 0.652E-04 20092.1882
37 -552.042493 0.448E-03 0.128041 0.341E-02 0.002581 0.639E-04 20221.9013
38 -552.042564 0.442E-03 0.128507 0.335E-02 0.002591 0.631E-04 20350.7973
39 -552.042533 0.431E-03 0.128177 0.328E-02 0.002588 0.615E-04 20614.5970
40 -552.042527 0.420E-03 0.128140 0.320E-02 0.002587 0.599E-04 20752.1133
41 -552.042609 0.418E-03 0.128737 0.318E-02 0.002599 0.596E-04 20961.4265
42 -552.042627 0.409E-03 0.128846 0.310E-02 0.002601 0.582E-04 21105.7780
43 -552.042503 0.418E-03 0.127808 0.320E-02 0.002586 0.588E-04 21335.7568
44 -552.042526 0.409E-03 0.127916 0.313E-02 0.002590 0.576E-04 21418.9395
45 -552.042524 0.399E-03 0.127966 0.306E-02 0.002588 0.563E-04 21453.8222
46 -552.042519 0.391E-03 0.127952 0.299E-02 0.002587 0.551E-04 21458.5084
47 -552.042472 0.385E-03 0.127621 0.295E-02 0.002580 0.543E-04 21772.0581
48 -552.042560 0.387E-03 0.128333 0.297E-02 0.002591 0.544E-04 21797.8984
49 -552.042533 0.380E-03 0.128123 0.292E-02 0.002587 0.534E-04 21955.2132
50 -552.042514 0.373E-03 0.127931 0.286E-02 0.002586 0.524E-04 22140.4255
51 -552.042555 0.368E-03 0.128209 0.282E-02 0.002592 0.517E-04 22154.8582
52 -552.042522 0.362E-03 0.127874 0.278E-02 0.002589 0.508E-04 22388.6717
53 -552.042572 0.358E-03 0.128329 0.277E-02 0.002595 0.501E-04 22463.0615
54 -552.042607 0.354E-03 0.128764 0.275E-02 0.002597 0.492E-04 22474.5440
55 -552.042600 0.347E-03 0.128736 0.270E-02 0.002596 0.483E-04 22704.7530
56 -552.042544 0.346E-03 0.128227 0.270E-02 0.002589 0.479E-04 22731.3061
58 -552.042577 0.344E-03 0.128455 0.268E-02 0.002594 0.476E-04 22814.5841
60 -552.042541 0.334E-03 0.128161 0.260E-02 0.002590 0.462E-04 22984.9926
61 -552.042520 0.329E-03 0.127976 0.256E-02 0.002587 0.456E-04 23077.9204
62 -552.042543 0.325E-03 0.128083 0.252E-02 0.002591 0.450E-04 23158.8102
63 -552.042492 0.323E-03 0.127680 0.251E-02 0.002585 0.448E-04 23331.2140
65 -552.042503 0.316E-03 0.127752 0.245E-02 0.002587 0.440E-04 23418.8446
66 -552.042558 0.316E-03 0.128244 0.246E-02 0.002593 0.438E-04 23422.1979
67 -552.042571 0.312E-03 0.128488 0.244E-02 0.002593 0.432E-04 23501.9620
68 -552.042612 0.310E-03 0.128940 0.244E-02 0.002596 0.426E-04 23541.0544
69 -552.042584 0.306E-03 0.128756 0.241E-02 0.002593 0.422E-04 23763.2460
71 -552.042527 0.306E-03 0.128326 0.241E-02 0.002585 0.421E-04 23861.0891
73 -552.042518 0.299E-03 0.128203 0.235E-02 0.002584 0.411E-04 24010.3067
74 -552.042552 0.297E-03 0.128468 0.233E-02 0.002588 0.408E-04 24158.6920
75 -552.042522 0.294E-03 0.128223 0.231E-02 0.002584 0.404E-04 24223.7794
77 -552.042581 0.289E-03 0.128616 0.227E-02 0.002593 0.398E-04 24448.5257
78 -552.042597 0.286E-03 0.128726 0.224E-02 0.002595 0.394E-04 24589.5680
80 -552.042614 0.283E-03 0.128950 0.224E-02 0.002596 0.388E-04 24701.5360
81 -552.042642 0.281E-03 0.129328 0.224E-02 0.002597 0.384E-04 24789.1528
82 -552.042653 0.278E-03 0.129368 0.221E-02 0.002600 0.380E-04 24862.4529
84 -552.042665 0.274E-03 0.129432 0.218E-02 0.002602 0.374E-04 25085.5108
85 -552.042641 0.272E-03 0.129244 0.216E-02 0.002598 0.371E-04 25126.0748
86 -552.042646 0.268E-03 0.129324 0.213E-02 0.002599 0.367E-04 25207.6354
87 -552.042637 0.265E-03 0.129374 0.211E-02 0.002596 0.364E-04 25305.4108
89 -552.042598 0.265E-03 0.129121 0.209E-02 0.002590 0.367E-04 25472.5239
90 -552.042577 0.263E-03 0.128953 0.207E-02 0.002587 0.364E-04 25480.5075
91 -552.042578 0.260E-03 0.128987 0.205E-02 0.002587 0.360E-04 25671.2683
93 -552.042522 0.258E-03 0.128524 0.203E-02 0.002579 0.356E-04 25821.3688
94 -552.042519 0.255E-03 0.128499 0.201E-02 0.002579 0.352E-04 25848.2229
95 -552.042555 0.255E-03 0.128787 0.201E-02 0.002583 0.351E-04 25890.6246
96 -552.042524 0.255E-03 0.128580 0.200E-02 0.002579 0.351E-04 26040.5573
97 -552.042554 0.254E-03 0.128722 0.199E-02 0.002584 0.352E-04 26150.8218
98 -552.042586 0.253E-03 0.129036 0.199E-02 0.002587 0.350E-04 26184.4898
99 -552.042594 0.251E-03 0.129119 0.197E-02 0.002588 0.346E-04 26212.4937
100 -552.042633 0.252E-03 0.129381 0.197E-02 0.002594 0.348E-04 26232.5102
103 -552.042609 0.248E-03 0.129165 0.194E-02 0.002591 0.343E-04 26477.2826
104 -552.042603 0.245E-03 0.129111 0.192E-02 0.002590 0.339E-04 26576.4276
105 -552.042602 0.243E-03 0.129073 0.190E-02 0.002591 0.336E-04 26759.7504
107 -552.042609 0.240E-03 0.129042 0.187E-02 0.002593 0.333E-04 26793.0469
109 -552.042655 0.238E-03 0.129434 0.186E-02 0.002599 0.329E-04 26867.4385
110 -552.042637 0.236E-03 0.129285 0.185E-02 0.002597 0.327E-04 26917.8926
111 -552.042602 0.237E-03 0.128999 0.186E-02 0.002592 0.327E-04 26950.9350
112 -552.042592 0.235E-03 0.128902 0.185E-02 0.002591 0.324E-04 27128.8783
113 -552.042582 0.233E-03 0.128832 0.183E-02 0.002589 0.322E-04 27207.5320
114 -552.042598 0.232E-03 0.128926 0.182E-02 0.002592 0.320E-04 27256.7055
115 -552.042592 0.230E-03 0.128859 0.180E-02 0.002592 0.318E-04 27307.5455
117 -552.042625 0.233E-03 0.129081 0.182E-02 0.002597 0.322E-04 27335.3528
118 -552.042649 0.232E-03 0.129419 0.183E-02 0.002598 0.320E-04 27519.5123
119 -552.042606 0.234E-03 0.129079 0.185E-02 0.002592 0.322E-04 27544.9911
120 -552.042666 0.240E-03 0.129580 0.190E-02 0.002599 0.327E-04 27600.6171
121 -552.042624 0.241E-03 0.129244 0.192E-02 0.002594 0.329E-04 27607.7118
122 -552.042693 0.249E-03 0.129770 0.197E-02 0.002603 0.338E-04 27682.9265
123 -552.042681 0.247E-03 0.129695 0.196E-02 0.002601 0.336E-04 27938.0260
124 -552.042674 0.245E-03 0.129690 0.194E-02 0.002600 0.333E-04 27965.0138
125 -552.042689 0.244E-03 0.129766 0.193E-02 0.002602 0.332E-04 28207.5419
126 -552.042707 0.242E-03 0.129963 0.192E-02 0.002603 0.329E-04 28277.4184
128 -552.042738 0.241E-03 0.130300 0.192E-02 0.002606 0.326E-04 28368.8972
129 -552.042718 0.240E-03 0.130158 0.192E-02 0.002603 0.325E-04 28535.6026
130 -552.042720 0.239E-03 0.130122 0.190E-02 0.002604 0.323E-04 28547.3874
131 -552.042721 0.237E-03 0.130192 0.189E-02 0.002603 0.321E-04 28622.0164
134 -552.042729 0.233E-03 0.130339 0.186E-02 0.002603 0.315E-04 28659.0096
135 -552.042783 0.237E-03 0.130751 0.189E-02 0.002611 0.321E-04 28849.4580
136 -552.042813 0.237E-03 0.131054 0.190E-02 0.002613 0.320E-04 28942.3293
137 -552.042836 0.237E-03 0.131239 0.189E-02 0.002616 0.319E-04 28961.8956
138 -552.042831 0.235E-03 0.131147 0.188E-02 0.002617 0.317E-04 29052.2050
139 -552.042841 0.233E-03 0.131219 0.187E-02 0.002618 0.315E-04 29217.0316
141 -552.042882 0.232E-03 0.131482 0.186E-02 0.002624 0.314E-04 29284.8290
142 -552.042831 0.236E-03 0.131111 0.188E-02 0.002617 0.320E-04 29305.1777
143 -552.042858 0.236E-03 0.131331 0.188E-02 0.002620 0.320E-04 29388.7657
144 -552.042884 0.236E-03 0.131564 0.188E-02 0.002623 0.319E-04 29584.0890
146 -552.042854 0.234E-03 0.131314 0.187E-02 0.002619 0.316E-04 29643.8238
147 -552.042870 0.233E-03 0.131424 0.186E-02 0.002622 0.315E-04 29683.4206
148 -552.042856 0.232E-03 0.131309 0.185E-02 0.002620 0.314E-04 29889.6189
149 -552.042843 0.231E-03 0.131210 0.184E-02 0.002618 0.312E-04 29969.4321
150 -552.042855 0.229E-03 0.131257 0.183E-02 0.002621 0.311E-04 29998.2809
152 -552.042848 0.227E-03 0.131273 0.180E-02 0.002619 0.308E-04 30071.2641
153 -552.042841 0.225E-03 0.131251 0.179E-02 0.002617 0.306E-04 30269.0066
154 -552.042858 0.225E-03 0.131383 0.179E-02 0.002619 0.305E-04 30359.3200
155 -552.042844 0.224E-03 0.131280 0.178E-02 0.002617 0.304E-04 30405.8933
156 -552.042873 0.224E-03 0.131509 0.178E-02 0.002621 0.304E-04 30606.4845
157 -552.042848 0.224E-03 0.131310 0.178E-02 0.002618 0.304E-04 30665.8701
158 -552.042825 0.224E-03 0.131152 0.178E-02 0.002615 0.304E-04 30714.8000
160 -552.042843 0.222E-03 0.131291 0.176E-02 0.002617 0.301E-04 30912.7288
162 -552.042843 0.220E-03 0.131245 0.175E-02 0.002618 0.298E-04 30947.1637
163 -552.042886 0.223E-03 0.131584 0.177E-02 0.002623 0.302E-04 31070.4589
165 -552.042880 0.220E-03 0.131524 0.175E-02 0.002623 0.299E-04 31092.3660
167 -552.042949 0.223E-03 0.132054 0.177E-02 0.002631 0.302E-04 31276.4345
168 -552.042976 0.223E-03 0.132276 0.177E-02 0.002635 0.302E-04 31341.6456
169 -552.042970 0.222E-03 0.132249 0.176E-02 0.002634 0.300E-04 31430.4595
171 -552.042965 0.220E-03 0.132151 0.174E-02 0.002634 0.297E-04 31619.7551
172 -552.042958 0.219E-03 0.132082 0.173E-02 0.002633 0.295E-04 31695.6170
173 -552.042948 0.217E-03 0.132023 0.173E-02 0.002632 0.294E-04 31788.4291
175 -552.042905 0.217E-03 0.131692 0.172E-02 0.002626 0.294E-04 31959.1632
176 -552.042915 0.216E-03 0.131780 0.172E-02 0.002627 0.292E-04 32038.7251
178 -552.042939 0.216E-03 0.131991 0.172E-02 0.002629 0.291E-04 32137.1395
181 -552.042884 0.215E-03 0.131573 0.171E-02 0.002622 0.290E-04 32285.3505
182 -552.042882 0.214E-03 0.131543 0.170E-02 0.002622 0.288E-04 32373.6239
186 -552.042866 0.210E-03 0.131380 0.167E-02 0.002620 0.283E-04 32496.3056
188 -552.042852 0.208E-03 0.131319 0.165E-02 0.002617 0.281E-04 32607.4229
189 -552.042851 0.207E-03 0.131325 0.164E-02 0.002617 0.279E-04 32642.6846
190 -552.042885 0.208E-03 0.131657 0.167E-02 0.002620 0.280E-04 32714.3086
191 -552.042883 0.207E-03 0.131645 0.166E-02 0.002620 0.279E-04 32852.7578
192 -552.042886 0.206E-03 0.131667 0.165E-02 0.002620 0.277E-04 32914.6513
193 -552.042887 0.205E-03 0.131701 0.164E-02 0.002620 0.276E-04 32987.0599
194 -552.042896 0.204E-03 0.131774 0.163E-02 0.002621 0.274E-04 33054.8947
197 -552.042924 0.202E-03 0.131921 0.161E-02 0.002626 0.272E-04 33218.7217
198 -552.042928 0.201E-03 0.131945 0.160E-02 0.002627 0.271E-04 33314.4252
199 -552.042932 0.200E-03 0.131941 0.160E-02 0.002628 0.269E-04 33341.3340
201 -552.042916 0.201E-03 0.131810 0.160E-02 0.002626 0.270E-04 33371.2127
202 -552.042904 0.200E-03 0.131682 0.160E-02 0.002625 0.269E-04 33395.2932
205 -552.042910 0.197E-03 0.131690 0.158E-02 0.002626 0.266E-04 33414.0936
206 -552.042898 0.197E-03 0.131584 0.157E-02 0.002625 0.265E-04 33576.8192
207 -552.042898 0.196E-03 0.131570 0.156E-02 0.002625 0.264E-04 33688.6381
208 -552.042896 0.195E-03 0.131592 0.156E-02 0.002624 0.263E-04 33706.0196
209 -552.042868 0.196E-03 0.131359 0.157E-02 0.002621 0.263E-04 33737.4117
213 -552.042823 0.195E-03 0.130995 0.156E-02 0.002615 0.261E-04 33746.6778
214 -552.042875 0.201E-03 0.131483 0.162E-02 0.002621 0.266E-04 33936.5231
215 -552.042868 0.200E-03 0.131415 0.162E-02 0.002620 0.265E-04 34010.3690
216 -552.042862 0.199E-03 0.131376 0.161E-02 0.002619 0.264E-04 34077.1279
218 -552.042861 0.198E-03 0.131352 0.160E-02 0.002619 0.262E-04 34115.5173
219 -552.042901 0.201E-03 0.131676 0.163E-02 0.002624 0.266E-04 34132.0170
220 -552.042914 0.200E-03 0.131794 0.162E-02 0.002625 0.265E-04 34294.9065
221 -552.042919 0.199E-03 0.131831 0.162E-02 0.002626 0.264E-04 34379.2980
222 -552.042896 0.200E-03 0.131663 0.162E-02 0.002623 0.264E-04 34429.9987
226 -552.042863 0.198E-03 0.131420 0.160E-02 0.002618 0.261E-04 34606.1854
227 -552.042859 0.197E-03 0.131391 0.159E-02 0.002617 0.260E-04 34665.0073
228 -552.042859 0.196E-03 0.131383 0.159E-02 0.002618 0.259E-04 34718.4628
229 -552.042857 0.195E-03 0.131342 0.158E-02 0.002618 0.258E-04 34769.9437
231 -552.042874 0.195E-03 0.131474 0.158E-02 0.002620 0.258E-04 34944.5481
232 -552.042873 0.194E-03 0.131467 0.157E-02 0.002620 0.256E-04 35030.2161
234 -552.042871 0.192E-03 0.131438 0.156E-02 0.002620 0.255E-04 35110.6786
239 -552.042857 0.190E-03 0.131258 0.153E-02 0.002619 0.252E-04 35141.3058
240 -552.042846 0.189E-03 0.131169 0.153E-02 0.002618 0.251E-04 35158.4514
241 -552.042844 0.188E-03 0.131130 0.152E-02 0.002618 0.250E-04 35302.6786
242 -552.042856 0.188E-03 0.131215 0.152E-02 0.002620 0.250E-04 35407.5337
244 -552.042840 0.187E-03 0.131100 0.151E-02 0.002617 0.248E-04 35452.7247
247 -552.042828 0.185E-03 0.131019 0.149E-02 0.002616 0.246E-04 35466.6203
248 -552.042827 0.184E-03 0.131002 0.149E-02 0.002615 0.245E-04 35686.3617
250 -552.042815 0.184E-03 0.130918 0.148E-02 0.002614 0.244E-04 35730.5510
251 -552.042819 0.183E-03 0.130936 0.148E-02 0.002615 0.243E-04 35794.3430
254 -552.042826 0.181E-03 0.131011 0.146E-02 0.002615 0.241E-04 35803.5682
255 -552.042825 0.181E-03 0.130999 0.146E-02 0.002615 0.240E-04 35984.7428
256 -552.042829 0.180E-03 0.131024 0.145E-02 0.002615 0.239E-04 36038.4171
257 -552.042829 0.179E-03 0.131018 0.145E-02 0.002616 0.238E-04 36097.2065
258 -552.042854 0.180E-03 0.131212 0.145E-02 0.002619 0.240E-04 36137.4751
260 -552.042860 0.179E-03 0.131273 0.145E-02 0.002619 0.238E-04 36326.3963
263 -552.042844 0.178E-03 0.131191 0.143E-02 0.002616 0.236E-04 36413.5073
264 -552.042843 0.177E-03 0.131188 0.143E-02 0.002616 0.235E-04 36478.2721
266 -552.042839 0.176E-03 0.131135 0.142E-02 0.002616 0.234E-04 36483.3065
267 -552.042827 0.175E-03 0.131049 0.141E-02 0.002614 0.234E-04 36666.7585
268 -552.042816 0.175E-03 0.130960 0.141E-02 0.002613 0.233E-04 36687.4155
269 -552.042831 0.175E-03 0.131072 0.141E-02 0.002615 0.233E-04 36791.4360
270 -552.042820 0.175E-03 0.130986 0.141E-02 0.002613 0.233E-04 36811.1324
271 -552.042819 0.174E-03 0.130947 0.140E-02 0.002614 0.232E-04 36815.8265
272 -552.042833 0.174E-03 0.131107 0.141E-02 0.002615 0.232E-04 36819.7406
273 -552.042843 0.174E-03 0.131188 0.141E-02 0.002616 0.232E-04 36825.3874
275 -552.042826 0.174E-03 0.131071 0.140E-02 0.002614 0.232E-04 37027.7481
276 -552.042834 0.173E-03 0.131130 0.140E-02 0.002615 0.231E-04 37051.3728
277 -552.042829 0.173E-03 0.131086 0.139E-02 0.002614 0.230E-04 37142.1342
278 -552.042829 0.172E-03 0.131098 0.139E-02 0.002614 0.229E-04 37171.1235
283 -552.042792 0.172E-03 0.130779 0.139E-02 0.002610 0.228E-04 37192.3235
284 -552.042788 0.171E-03 0.130741 0.138E-02 0.002609 0.227E-04 37363.0768
286 -552.042775 0.170E-03 0.130615 0.137E-02 0.002608 0.226E-04 37388.9626
287 -552.042772 0.170E-03 0.130593 0.137E-02 0.002608 0.225E-04 37437.6088
288 -552.042775 0.169E-03 0.130625 0.137E-02 0.002608 0.225E-04 37512.6486
289 -552.042775 0.168E-03 0.130638 0.136E-02 0.002608 0.224E-04 37530.3779
292 -552.042795 0.169E-03 0.130798 0.136E-02 0.002610 0.224E-04 37644.0044
293 -552.042808 0.169E-03 0.130931 0.137E-02 0.002612 0.224E-04 37729.6098
294 -552.042819 0.169E-03 0.131002 0.136E-02 0.002613 0.223E-04 37807.0018
295 -552.042825 0.168E-03 0.131054 0.136E-02 0.002614 0.223E-04 37817.5441
296 -552.042828 0.168E-03 0.131073 0.136E-02 0.002614 0.222E-04 37856.3613
297 -552.042840 0.167E-03 0.131156 0.135E-02 0.002616 0.222E-04 37892.1608
299 -552.042838 0.166E-03 0.131122 0.135E-02 0.002616 0.221E-04 38022.2928
300 -552.042829 0.166E-03 0.131040 0.134E-02 0.002615 0.220E-04 38041.8646
301 -552.042837 0.166E-03 0.131112 0.134E-02 0.002616 0.219E-04 38068.2303
302 -552.042830 0.165E-03 0.131047 0.134E-02 0.002616 0.219E-04 38122.0225
303 -552.042811 0.166E-03 0.130898 0.134E-02 0.002613 0.220E-04 38150.0486
304 -552.042816 0.165E-03 0.130936 0.134E-02 0.002614 0.219E-04 38167.8200
305 -552.042814 0.165E-03 0.130904 0.134E-02 0.002614 0.218E-04 38194.0756
306 -552.042810 0.164E-03 0.130869 0.133E-02 0.002613 0.218E-04 38252.9931
307 -552.042811 0.164E-03 0.130860 0.133E-02 0.002614 0.217E-04 38329.5982
308 -552.042811 0.163E-03 0.130874 0.132E-02 0.002614 0.216E-04 38430.8412
310 -552.042805 0.162E-03 0.130841 0.131E-02 0.002613 0.215E-04 38491.0811
311 -552.042813 0.162E-03 0.130936 0.131E-02 0.002613 0.215E-04 38531.0439
312 -552.042802 0.162E-03 0.130867 0.131E-02 0.002611 0.215E-04 38616.6981
314 -552.042831 0.162E-03 0.131129 0.132E-02 0.002615 0.215E-04 38664.5084
316 -552.042827 0.162E-03 0.131080 0.131E-02 0.002614 0.214E-04 38721.2094
317 -552.042823 0.161E-03 0.131052 0.131E-02 0.002614 0.213E-04 38829.6220
318 -552.042822 0.161E-03 0.131019 0.131E-02 0.002614 0.213E-04 38846.9170
319 -552.042826 0.160E-03 0.131066 0.130E-02 0.002614 0.212E-04 38864.8604
320 -552.042827 0.160E-03 0.131065 0.130E-02 0.002615 0.211E-04 38976.7859
322 -552.042839 0.159E-03 0.131190 0.129E-02 0.002616 0.210E-04 39031.4001
324 -552.042815 0.159E-03 0.130985 0.129E-02 0.002613 0.210E-04 39055.4123
325 -552.042809 0.159E-03 0.130949 0.129E-02 0.002612 0.210E-04 39109.1303
326 -552.042807 0.158E-03 0.130911 0.129E-02 0.002612 0.209E-04 39151.2543
328 -552.042819 0.158E-03 0.131038 0.128E-02 0.002613 0.208E-04 39209.1596
330 -552.042822 0.157E-03 0.131056 0.128E-02 0.002614 0.207E-04 39335.8766
331 -552.042817 0.157E-03 0.130993 0.128E-02 0.002614 0.207E-04 39394.6958
334 -552.042814 0.157E-03 0.130948 0.128E-02 0.002613 0.207E-04 39444.6799
336 -552.042803 0.156E-03 0.130859 0.127E-02 0.002612 0.206E-04 39493.1039
337 -552.042809 0.156E-03 0.130897 0.127E-02 0.002613 0.206E-04 39506.2494
339 -552.042800 0.155E-03 0.130807 0.126E-02 0.002612 0.205E-04 39524.4837
340 -552.042787 0.155E-03 0.130705 0.126E-02 0.002610 0.205E-04 39546.6004
343 -552.042789 0.154E-03 0.130719 0.125E-02 0.002611 0.204E-04 39698.1543
344 -552.042785 0.154E-03 0.130698 0.125E-02 0.002610 0.203E-04 39707.6999
346 -552.042786 0.153E-03 0.130684 0.124E-02 0.002610 0.202E-04 39787.1872
347 -552.042772 0.153E-03 0.130575 0.125E-02 0.002608 0.202E-04 39831.9616
348 -552.042762 0.153E-03 0.130505 0.124E-02 0.002607 0.202E-04 39867.0610
349 -552.042767 0.153E-03 0.130547 0.124E-02 0.002608 0.202E-04 39886.5567
352 -552.042765 0.152E-03 0.130509 0.123E-02 0.002608 0.200E-04 40057.7084
354 -552.042776 0.151E-03 0.130594 0.123E-02 0.002609 0.199E-04 40075.1525
357 -552.042771 0.150E-03 0.130534 0.122E-02 0.002609 0.198E-04 40184.0546
358 -552.042777 0.149E-03 0.130585 0.121E-02 0.002610 0.197E-04 40196.1318
359 -552.042784 0.149E-03 0.130657 0.121E-02 0.002610 0.197E-04 40221.2325
360 -552.042792 0.149E-03 0.130704 0.121E-02 0.002611 0.197E-04 40392.1164
367 -552.042811 0.149E-03 0.130843 0.121E-02 0.002614 0.196E-04 40401.5936
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.613596168321337E-003
-------
.. >>>>> [ RES MEM : 48.587757 GB ] [ VIRT MEM : 64.313866 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83880.062848 s ] [ CPU TIME: 5207047.814368 s ] <<<<< ..
* Number of generators 83885663
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 48.587776 GB ] [ VIRT MEM : 64.313866 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83881.875752 s ] [ CPU TIME: 5207049.626971 s ] <<<<< ..
* Number of selectors 83885663
* pt2_n_tasks_max 950
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9750805067893723
Summary at N_det = 83886080
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -552.02477366
# PT2 -0.01803283 0.00014828
# rPT2 -0.01798582 0.00014789
#
# E+PT2 -552.04280649 0.00014828
# E+rPT2 -552.04275948 0.00014789
# ============ =============================
N_det = 83886080
N_states = 1
* State 1
< S^2 > = 1.596138543096427E-003
E = -552.024773659069
Variance = 0.130811227137403 +/- 1.204712658747057E-003
PT norm = 5.112334269510687E-002 +/- 1.913685197940948E-004
PT2 = -1.803282712929792E-002 +/- 1.482798151208091E-004
rPT2 = -1.798581946047191E-002 +/- 1.478932818061600E-004
E+PT2 = -552.042806486198 +/- 1.482798151208091E-004
E+rPT2 = -552.042759478529 +/- 1.478932818061600E-004
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 51.713017 GB ] [ VIRT MEM : 64.313866 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83918.931951 s ] [ CPU TIME: 5211005.321057 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 = 202.700650649077
Ven = -1710.65819800543
Vee = 403.871650901096
Vecp = 0.000000000000000E+000
T = 552.061122796184
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 51.713280 GB ] [ VIRT MEM : 64.313866 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84322.993997 s ] [ CPU TIME: 5262656.804948 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 51.713310 GB ] [ VIRT MEM : 64.313866 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84323.020001 s ] [ CPU TIME: 5262660.102222 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 51.713314 GB ] [ VIRT MEM : 64.313866 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84323.059269 s ] [ CPU TIME: 5262665.083025 s ] <<<<< ..
Wall time: 23:25:32

8727
output/triazine_opt.fci.out Normal file
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1635
output/triazine_opt.fci2.out Normal file
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640
output/triazine_opt.fci3.out Normal file
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@ -0,0 +1,640 @@
Master : irene4239
Slaves : irene4242,irene4262,irene5402,irene4240,irene4241,irene5401,irene5400,irene4261,irene5415
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Warning:
Two-electron integrals were not saved to disk in a previous run.
If the 4-index transformation takes time, you may consider
killing this job and running
qp_run four_idx_transform triazine_opt
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 26/06/2021 19:25:52
===============
Quantum Package
===============
Git Commit: Merge branch 'master' into dev
Git Date : Sat Jun 19 00:36:08 2021 +0200
Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
EZFIO Dir : triazine_opt
Task server running : tcp://10.131.1.60:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000283 s ] [ CPU TIME: 0.042519 s ] <<<<< ..
* mo_num 99
MO map initialized: 12253725
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018833 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.046599 s ] [ CPU TIME: 0.242121 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.018993 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.050764 s ] [ CPU TIME: 0.773772 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018993 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.070122 s ] [ CPU TIME: 3.231760 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.018993 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.103544 s ] [ CPU TIME: 7.476633 s ] <<<<< ..
AO map initialized : 15487395
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019238 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.107718 s ] [ CPU TIME: 7.999938 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019238 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.108391 s ] [ CPU TIME: 8.087609 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019295 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.112103 s ] [ CPU TIME: 8.543664 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019295 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.112990 s ] [ CPU TIME: 8.656098 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019352 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.117997 s ] [ CPU TIME: 9.242178 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019402 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.122391 s ] [ CPU TIME: 9.752844 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019402 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.123625 s ] [ CPU TIME: 9.910380 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019573 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.126971 s ] [ CPU TIME: 10.328744 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.022049 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.236920 s ] [ CPU TIME: 19.506492 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022278 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.239507 s ] [ CPU TIME: 19.838791 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022331 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.243472 s ] [ CPU TIME: 20.343135 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022339 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.246894 s ] [ CPU TIME: 20.778089 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022362 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.250173 s ] [ CPU TIME: 21.195377 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 -1.118759 -0.645916
C 6.000000 0.000000 0.000000 1.291831
C 6.000000 0.000000 1.118759 -0.645916
N 7.000000 0.000000 -1.188663 0.686275
N 7.000000 0.000000 1.188663 0.686275
N 7.000000 0.000000 0.000000 -1.372550
H 1.000000 0.000000 2.054778 -1.186327
H 1.000000 0.000000 -2.054778 -1.186327
H 1.000000 0.000000 0.000000 2.372653
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0808 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 93.1132259368896 MB
Number of AO integrals : 8083149
cpu time : 323.029777000000 s
wall time : 2.82902097702026 s ( x 114.184298958518 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.143921 GB ] [ VIRT MEM : 8.970181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.933957 s ] [ CPU TIME: 330.549054 s ] <<<<< ..
Read mo_coef
Buffers : 34.05917 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.903919 GB ] [ VIRT MEM : 11.633568 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.030571 s ] [ CPU TIME: 339.770114 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.903919 GB ] [ VIRT MEM : 11.633568 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.043792 s ] [ CPU TIME: 341.452494 s ] <<<<< ..
98.09524 % in 2.97420406341553 s 233.495635986328 MB
Molecular integrals provided:
Size of MO map 233.724155426025 MB
Number of MO integrals: 12252444
cpu time : 406.422529000000 s
wall time : 4.21747493743896 s ( x 96.3663175309342 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.989666 GB ] [ VIRT MEM : 9.856213 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.152492 s ] [ CPU TIME: 737.229638 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.989666 GB ] [ VIRT MEM : 9.856213 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.153826 s ] [ CPU TIME: 737.399856 s ] <<<<< ..
* mo_label MCSCF
* Number of determinants 83886080
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.989666 GB ] [ VIRT MEM : 9.856213 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.176668 s ] [ CPU TIME: 740.295878 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.989666 GB ] [ VIRT MEM : 9.856213 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.177355 s ] [ CPU TIME: 740.386884 s ] <<<<< ..
* Dimension of the psi arrays 83886080
Starting slaves
Read psi_det
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 5.993374 GB ] [ VIRT MEM : 14.857197 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 279.837016 s ] [ CPU TIME: 3986.075267 s ] <<<<< ..
Read psi_coef 83886080 1
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 7.243549 GB ] [ VIRT MEM : 16.108181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 350.485155 s ] [ CPU TIME: 4906.360922 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 7.243549 GB ] [ VIRT MEM : 16.108181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 350.485827 s ] [ CPU TIME: 4906.361213 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.243549 GB ] [ VIRT MEM : 16.108181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 350.489184 s ] [ CPU TIME: 4906.361471 s ] <<<<< ..
Read n_states_diag
* Number of unique alpha determinants 3100727
* Number of unique beta determinants 3102929
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 20.700516 GB ] [ VIRT MEM : 35.618984 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 445.575393 s ] [ CPU TIME: 9112.531628 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 20.700516 GB ] [ VIRT MEM : 35.618984 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 445.592398 s ] [ CPU TIME: 9114.200527 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 20.700516 GB ] [ VIRT MEM : 35.618984 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 445.594269 s ] [ CPU TIME: 9114.384673 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 20.708302 GB ] [ VIRT MEM : 35.674469 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 445.779122 s ] [ CPU TIME: 9137.878587 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 20.708302 GB ] [ VIRT MEM : 35.674469 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 445.786274 s ] [ CPU TIME: 9138.789512 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 20.711147 GB ] [ VIRT MEM : 35.674469 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 445.873296 s ] [ CPU TIME: 9149.928034 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 20.171055 GB ] [ VIRT MEM : 30.194412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4810.924786 s ] [ CPU TIME: 14396.851369 s ] <<<<< ..
.. >>>>> [ RES MEM : 20.171055 GB ] [ VIRT MEM : 30.194412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4810.924958 s ] [ CPU TIME: 14396.851509 s ] <<<<< ..
* Nuclear repulsion energy 212.1077264149157
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 20.171192 GB ] [ VIRT MEM : 30.194412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4810.969402 s ] [ CPU TIME: 14396.851913 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 24.858791 GB ] [ VIRT MEM : 34.884373 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4815.651057 s ] [ CPU TIME: 14426.284378 s ] <<<<< ..
.. >>>>> [ RES MEM : 24.859238 GB ] [ VIRT MEM : 34.884506 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4815.885774 s ] [ CPU TIME: 14440.576656 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 27.307903 GB ] [ VIRT MEM : 37.297798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4833.059380 s ] [ CPU TIME: 14626.211226 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 27.307903 GB ] [ VIRT MEM : 37.297798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4833.074488 s ] [ CPU TIME: 14626.211717 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 27.307907 GB ] [ VIRT MEM : 37.297798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4833.104481 s ] [ CPU TIME: 14626.212219 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 27.307907 GB ] [ VIRT MEM : 37.297798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4833.116351 s ] [ CPU TIME: 14626.212604 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 27.307907 GB ] [ VIRT MEM : 37.297798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4833.132459 s ] [ CPU TIME: 14626.212966 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 27.307907 GB ] [ VIRT MEM : 37.297798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4833.166978 s ] [ CPU TIME: 14626.213379 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 27.307907 GB ] [ VIRT MEM : 37.297798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4833.196589 s ] [ CPU TIME: 14626.213809 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 27.307907 GB ] [ VIRT MEM : 37.297798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4833.208845 s ] [ CPU TIME: 14626.214139 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: csf_based ] <<<<< ..
.. >>>>> [ RES MEM : 27.319813 GB ] [ VIRT MEM : 37.297798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4833.371487 s ] [ CPU TIME: 14646.819906 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 27.319813 GB ] [ VIRT MEM : 37.297798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4833.433474 s ] [ CPU TIME: 14652.270738 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 27.319813 GB ] [ VIRT MEM : 37.297798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4833.456303 s ] [ CPU TIME: 14652.271067 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 29.819073 GB ] [ VIRT MEM : 39.795532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4834.105437 s ] [ CPU TIME: 14652.906151 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 30.437378 GB ] [ VIRT MEM : 40.421024 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4835.013582 s ] [ CPU TIME: 14769.053929 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 30.437378 GB ] [ VIRT MEM : 40.421024 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4835.022534 s ] [ CPU TIME: 14770.193722 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 30.437378 GB ] [ VIRT MEM : 40.421024 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4835.063449 s ] [ CPU TIME: 14775.390976 s ] <<<<< ..
.. >>>>> [ RES MEM : 30.437378 GB ] [ VIRT MEM : 40.421024 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4835.063711 s ] [ CPU TIME: 14775.423445 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83886080
* Number of threads for diagonalization 128
* Memory(Gb) 133.7872131839395
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.5865415612 0.002502 0.103E-02
1 -279.5937951787 0.002109 0.334E-04
2 -279.5939198617 0.002119 0.487E-05
3 -279.5939387515 0.002129 0.117E-05
4 -279.5939442867 0.002131 0.279E-06
5 -279.5939455871 0.002129 0.630E-07
6 -279.5939458758 0.002128 0.176E-07
7 -279.5939459513 0.002127 0.470E-08
8 -279.5939459723 0.002127 0.148E-08
9 -279.5939459784 0.002127 0.429E-09
10 -279.5939459803 0.002127 0.123E-09
11 -279.5939459808 0.002126 0.391E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 121.789467 GB ] [ VIRT MEM : 145.590172 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48625.961134 s ] [ CPU TIME: 95870.241347 s ] <<<<< ..
.. >>>>> [ RES MEM : 29.914539 GB ] [ VIRT MEM : 42.462711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48634.428099 s ] [ CPU TIME: 95878.707283 s ] <<<<< ..
* Energy of state 1 -279.5939459808252
* S^2 of state 1 0.2126406269170540E-02
* Saved determinants 83886080
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 26.782284 GB ] [ VIRT MEM : 39.337421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49105.876863 s ] [ CPU TIME: 99656.608861 s ] <<<<< ..
* Number of generators 83885838
* Number of comb teeth 100
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 30.198547 GB ] [ VIRT MEM : 42.730007 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49109.042886 s ] [ CPU TIME: 99659.603744 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 30.828869 GB ] [ VIRT MEM : 43.355499 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49109.950875 s ] [ CPU TIME: 99775.714820 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 30.828922 GB ] [ VIRT MEM : 43.355499 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49110.026155 s ] [ CPU TIME: 99781.714197 s ] <<<<< ..
.. >>>>> [ RES MEM : 30.814751 GB ] [ VIRT MEM : 43.304256 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49160.985459 s ] [ CPU TIME: 100377.621695 s ] <<<<< ..
* Number of selectors 83885838
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 42.076275 GB ] [ VIRT MEM : 54.555748 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49166.868175 s ] [ CPU TIME: 100409.217717 s ] <<<<< ..
* Number of core MOs 6
* pt2_n_tasks_max 870
* PT2 Energy denominator -279.5939459808252
.. >>>>> [ RES MEM : 49.897335 GB ] [ VIRT MEM : 62.372982 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49240.204176 s ] [ CPU TIME: 107301.326117 s ] <<<<< ..
* Number of generators 83885838
* Number of comb teeth 100
.. >>>>> [ RES MEM : 49.897335 GB ] [ VIRT MEM : 62.372982 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49241.949734 s ] [ CPU TIME: 107303.071575 s ] <<<<< ..
* Number of selectors 83885838
* pt2_n_tasks_max 870
* Number of tasks 84703524
* Number of fragmented tasks 15687
* Number of threads for PT2 128
* Memory (Gb) 60.38891599424183
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
* Number of active MOs 93
Active MOs:
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
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 83.168770 GB ] [ VIRT MEM : 116.184177 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49478.963907 s ] [ CPU TIME: 112632.796273 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 102.049282 GB ] [ VIRT MEM : 151.266991 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49489.744291 s ] [ CPU TIME: 113830.361231 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 102.073452 GB ] [ VIRT MEM : 151.266991 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49489.746461 s ] [ CPU TIME: 113830.642340 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 102.074245 GB ] [ VIRT MEM : 150.652729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49489.802343 s ] [ CPU TIME: 113837.219708 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 102.079533 GB ] [ VIRT MEM : 150.652729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49489.804352 s ] [ CPU TIME: 113837.480522 s ] <<<<< ..
3 -279.622844 0.357E-02 0.249770 0.366E-01 0.003523 0.358E-03 9510.4840
4 -279.623571 0.253E-02 0.258670 0.265E-01 0.003600 0.254E-03 11055.1473
5 -279.624233 0.204E-02 0.260373 0.201E-01 0.003724 0.233E-03 12453.3986
6 -279.622810 0.222E-02 0.246767 0.216E-01 0.003571 0.247E-03 13921.3208
7 -279.622933 0.187E-02 0.247414 0.181E-01 0.003588 0.208E-03 14945.7817
8 -279.623503 0.171E-02 0.251560 0.162E-01 0.003661 0.195E-03 16432.8760
9 -279.623447 0.150E-02 0.250721 0.142E-01 0.003659 0.171E-03 17707.1259
10 -279.622920 0.144E-02 0.245146 0.139E-01 0.003611 0.160E-03 17945.0924
11 -279.623059 0.131E-02 0.245757 0.126E-01 0.003632 0.146E-03 18237.3463
12 -279.622947 0.120E-02 0.244064 0.116E-01 0.003627 0.133E-03 19185.2596
13 -279.622738 0.112E-02 0.242151 0.108E-01 0.003604 0.124E-03 19370.7135
14 -279.622674 0.104E-02 0.241875 0.998E-02 0.003592 0.116E-03 20106.6900
15 -279.622679 0.965E-03 0.241769 0.927E-02 0.003596 0.108E-03 20635.0380
16 -279.623047 0.976E-03 0.244609 0.914E-02 0.003643 0.112E-03 20814.1337
17 -279.622740 0.968E-03 0.242154 0.893E-02 0.003604 0.112E-03 20941.1135
18 -279.622683 0.913E-03 0.241948 0.841E-02 0.003592 0.106E-03 21495.3585
19 -279.622657 0.863E-03 0.241215 0.798E-02 0.003596 0.101E-03 22532.0854
20 -279.622793 0.830E-03 0.242997 0.778E-02 0.003605 0.958E-04 23391.5685
21 -279.622755 0.790E-03 0.242593 0.741E-02 0.003600 0.912E-04 23596.6761
22 -279.622594 0.770E-03 0.240920 0.726E-02 0.003585 0.883E-04 23758.9501
23 -279.622667 0.739E-03 0.241355 0.694E-02 0.003596 0.851E-04 24054.4916
24 -279.622655 0.707E-03 0.241237 0.665E-02 0.003594 0.814E-04 24365.6694
25 -279.622710 0.680E-03 0.241735 0.639E-02 0.003599 0.782E-04 24614.9479
26 -279.622993 0.713E-03 0.244603 0.679E-02 0.003629 0.808E-04 24749.2763
27 -279.622766 0.724E-03 0.242705 0.680E-02 0.003601 0.827E-04 25625.3425
28 -279.622982 0.730E-03 0.244417 0.678E-02 0.003629 0.844E-04 26381.7226
29 -279.623060 0.710E-03 0.245320 0.661E-02 0.003634 0.817E-04 26971.9273
30 -279.623079 0.685E-03 0.245282 0.638E-02 0.003640 0.791E-04 27673.5345
31 -279.622865 0.697E-03 0.243127 0.654E-02 0.003618 0.796E-04 27873.3624
32 -279.622691 0.696E-03 0.241665 0.649E-02 0.003597 0.800E-04 28458.9187
33 -279.622671 0.675E-03 0.241959 0.630E-02 0.003590 0.778E-04 28621.4737
34 -279.622757 0.660E-03 0.242758 0.616E-02 0.003600 0.761E-04 29297.7856
35 -279.622843 0.646E-03 0.243631 0.604E-02 0.003609 0.744E-04 29573.3171
36 -279.622873 0.629E-03 0.243760 0.587E-02 0.003615 0.725E-04 29717.6943
37 -279.622844 0.612E-03 0.243521 0.571E-02 0.003611 0.706E-04 29948.4581
38 -279.622831 0.596E-03 0.243526 0.556E-02 0.003609 0.687E-04 30091.1139
39 -279.623017 0.610E-03 0.244984 0.562E-02 0.003634 0.713E-04 30402.7982
40 -279.622883 0.610E-03 0.243678 0.563E-02 0.003619 0.710E-04 30556.8276
41 -279.622971 0.601E-03 0.244427 0.554E-02 0.003629 0.699E-04 31086.8145
42 -279.623060 0.593E-03 0.244966 0.544E-02 0.003643 0.696E-04 31407.5192
43 -279.622988 0.584E-03 0.244524 0.533E-02 0.003632 0.688E-04 31898.6150
44 -279.622901 0.577E-03 0.243588 0.529E-02 0.003624 0.677E-04 31980.5174
45 -279.622902 0.564E-03 0.243741 0.517E-02 0.003623 0.662E-04 32253.7130
46 -279.622844 0.555E-03 0.242911 0.513E-02 0.003620 0.648E-04 32331.4155
47 -279.622803 0.544E-03 0.242426 0.504E-02 0.003617 0.635E-04 32796.3635
48 -279.622872 0.537E-03 0.243039 0.496E-02 0.003625 0.626E-04 32997.5374
49 -279.622844 0.526E-03 0.242702 0.487E-02 0.003622 0.613E-04 33088.6394
50 -279.622880 0.517E-03 0.243007 0.478E-02 0.003627 0.602E-04 33357.0004
51 -279.622783 0.515E-03 0.242123 0.477E-02 0.003616 0.600E-04 33525.5506
52 -279.622718 0.510E-03 0.241413 0.473E-02 0.003610 0.591E-04 33715.1087
53 -279.622769 0.502E-03 0.241742 0.465E-02 0.003618 0.585E-04 33894.4888
54 -279.622711 0.496E-03 0.241300 0.459E-02 0.003610 0.578E-04 34205.4961
55 -279.622658 0.490E-03 0.240802 0.453E-02 0.003605 0.570E-04 34381.4885
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.597146477391121E-003
-------
.. >>>>> [ RES MEM : 48.597301 GB ] [ VIRT MEM : 64.143581 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84006.502049 s ] [ CPU TIME: 4473653.551720 s ] <<<<< ..
* Number of generators 83885838
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 48.597313 GB ] [ VIRT MEM : 64.143581 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84008.437438 s ] [ CPU TIME: 4473655.487023 s ] <<<<< ..
* Number of selectors 83885838
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9684550985359425
Summary at N_det = 83886080
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.59394598
# PT2 -0.02865654 0.00048160
# rPT2 -0.02855383 0.00047988
#
# E+PT2 -279.62260252 0.00048160
# E+rPT2 -279.62249981 0.00047988
# ============ =============================
N_det = 83886080
N_states = 1
* State 1
< S^2 > = 2.126406269170540E-003
E = -279.593945980825
Variance = 0.240453600084268 +/- 4.426833803582413E-003
PT norm = 5.997621593090982E-002 +/- 4.689761086533251E-004
PT2 = -2.865653934370521E-002 +/- 4.816018495484730E-004
rPT2 = -2.855382704533305E-002 +/- 4.798756664851901E-004
E+PT2 = -279.622602520169 +/- 4.816018495484730E-004
E+rPT2 = -279.622499807871 +/- 4.798756664851901E-004
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 51.726181 GB ] [ VIRT MEM : 64.147316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84043.553039 s ] [ CPU TIME: 4477370.013833 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 = 212.107726414916
Ven = -1076.50026547968
Vee = 305.422222283275
Vecp = 0.000000000000000E+000
T = 279.376370800664
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 51.726334 GB ] [ VIRT MEM : 64.147316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84473.132675 s ] [ CPU TIME: 4532352.012150 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 51.726360 GB ] [ VIRT MEM : 64.147316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84473.146429 s ] [ CPU TIME: 4532353.758683 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 51.726360 GB ] [ VIRT MEM : 64.147316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84473.165005 s ] [ CPU TIME: 4532356.108445 s ] <<<<< ..
Wall time: 23:28:02