4640 lines
180 KiB
Org Mode
4640 lines
180 KiB
Org Mode
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#+TITLE: Stochastic perturbative triples
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* Stochastic formulation
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The perturbative correction is expressed as:
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\[
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E_{(T)} = \sum_{ijkabc} E_{ijk}^{abc} = \sum_{ijkabc} \frac{(4 W_{ijk}^{abc} +
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W_{ijk}^{bca} +
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W_{ijk}^{cab})
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(V_{ijk}^{abc} - V_{ijk}^{cba})}{\epsilon_i + \epsilon_j + \epsilon_k -
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\epsilon_a - \epsilon_b - \epsilon_c}
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\]
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If $E_{(T)}$ is computed as
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\[
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E_{(T)} = \sum_{ijkabc} \frac{1}{N} \left( E_{ijk}^{abc} \times N \right)
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\]
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where $N$ is the total number of terms, it can be computed by drawing
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uniformly samples $E_{ijk}^{abc}$ and computing the statistical
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average.
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The stochastic calculation is unbiased, but the rate of convergence of
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the statistical error is be governed by the variance of the
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samples. Moreover, the total computational time is proportional to
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the number of computed samples. The objective of this work is to
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propose a stochastic algorithm which gives an estimate of $E_{(T)}$
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with a small enough statistical error in less time than what is
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required for the exact computation.
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* Memoization
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The perturbative correction can be re-expressed as the sum of
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corrections indexed only by virtual orbitals:
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\[
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E_{(T)} = \sum_{a,b,c} E_{abc}
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\]
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where
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\[
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E_{abc} = \sum_{ijk} E_{ijk}^{abc}
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\]
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The Monte Carlo sampling can be made by drawing samples $E_{abc}$.
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The great advantage of this re-expression is that the number of
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triplets $(a,b,c)$ is $N_v^3$, which is expected to be small enough so
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that all contributions $E_{abc}$ can be stored in memory. Therefore,
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the first time a triplet $(a,b,c)$ is drawn, it is computed and
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stored. Every next time the same triplet is drawn, the value is
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fetched from memory. In this way, the $N_o^3 \times N_v$ cost of
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computing the sample is paid only once, and all other evaluations are
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negligible.
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Hence, using an number of Monte Carlo samples large enough such that each
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contribution has been drawn at least once will have a computational
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cost larger only by a negligible amount than the cost of making the
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exact computation.
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* Importance sampling
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To reduce the variance of the samples, the samples are drawn using the
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probability
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\[
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P(a,b,c) = \frac{1}{\mathcal{N}} \frac{1}{\epsilon_{\text{occ}} - \epsilon_a - \epsilon_b - \epsilon_c}
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\]
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where $\mathcal{N}$ is such that $\sum P(a,b,c) = 1$, and $\epsilon_{\text{occ}}$ is the average of the energy
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contributions of the occupied orbitals:
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\[ \epsilon_{\text{occ}} = \frac{3}{N_o} \sum_i \epsilon_i.
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\]
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The perturbative contribution is computed as
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\[
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\[
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E_{(T)} = \mathcal{N} \sum_{abc} P(a,b,c) \, E_{abc} \,
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(\epsilon_{\text{occ}} - \epsilon_a - \epsilon_b - \epsilon_c) \,
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\]
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This modification reduces the statistical error bars by a factor of two
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for the same computational cost for two reasons:
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1. The estimator has less fluctuations
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2. Some triplets are more likely to be drawn than others, so
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memoization is even more effective
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* Multiple buckets
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We use the inverse transform sampling technique to draw the
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samples, so an array of pairs $( P(a,b,c), (a,b,c) )$ is stored.
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To reduce even more the variance of the samples, this array is sorted
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in decreasing order of $P(a,b,c)$, and the array is divided into
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buckets $B$ where the sum of $P(a,b,c)$ in the same in each bucket.
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As all buckets are equiprobable, one can safely generate samples which
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are averages of samples drawn from each bucket. If the values of
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$E_{abc}$ are skewed, this latest improvement reduces significantly
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the variance.
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* Semi-stochastic algorithm
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The total perturbative contribution is the sum of contributions in
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the buckets:
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\[
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E_{(T)} = \sum_B E_B = \sum_B\sum_{(a,b,c) \in B} E_{abc}
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\]
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When all the triplets of a bucket $B$ have been drawn at least once, the
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contribution $E_B$ can be computed. Then, there is no need to evaluate
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$E_B$ stochastically and we can separate the buckets into stochastic
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($\mathcal{S}$) and deterministic ($\mathcal{D}$) buckets:
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\[
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E_{(T)} = \sum_{B \in \mathcal{D}} E_B + \frac{1}{|\mathcal{S}|} \sum_{B \in \mathcal{S}}
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\left \langle E^B_{abc} \times \frac{\epsilon_{\text{occ}} -
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\epsilon_a - \epsilon_b - \epsilon_c}{\mathcal{N}} \right \rangle_{P(a,b,c), (a,b,c) \in B}
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\]
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All the buckets don't have the same size: the number of triplets per
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bucket is decreasing with the index of the bucket. So the first
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buckets enter into the deterministic set first, and the stochastic
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contribution becomes smaller and smaller. When all the triplets have
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been drawn, the exact value is obtained without any statistical error.
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To accelerate the filling of the buckets, at every Monte Carlo
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iteration we trigger the computation of the first non-computed
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triplet. Hence, after $N$ drawings we are sure to have computed the
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exact contribution.
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* Test code
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#+begin_src python :results output :session
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import numpy as np
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import gzip
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import time
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ev_to_h = 0.03674930813664888
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#+end_src
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#+RESULTS:
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The gzipped input file ~h2o_qz.gz~ contains data for the computation
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of the valence perturbative triples correction of the water molecule
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in the cc-pVQZ basis set.
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Each line is composed of $a$, $b$, $c$, $(\epsilon_a + \epsilon_b + \epsilon_c)$ and $3\times E_{abc}$.
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#+begin_src python :session
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#TODO
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#filetype=0
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#filename = "h2o_qz.gz"
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filetype=1
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#filename = "UEG/nelec-14-norb-147.out.gz"
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#filename = "UEG/nelec-38-norb-341.out.gz"
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filename = "HBN/hbn.out.gz"
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#filename = "HBN/hbn-36-176.out.gz"
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denom = []
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eabc = []
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triplets = []
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with gzip.open(filename, 'r') as f:
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if filetype == 0:
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for line in f:
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a, b, c, d, e = line.split()
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triplets.append( [int(a),int(b),int(c)] )
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denom.append(float(d))
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eabc.append(float(e)/3.)
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else:
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for line in f:
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a, b, c, d, e = line.split()
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triplets.append( [int(a),int(b),int(c)] )
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denom.append(float(d)*ev_to_h)
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eabc.append(-float(e)*ev_to_h)
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triplets = np.array(triplets)
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denom = np.array(denom)
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eabc = np.array(eabc)
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#+end_src
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#+RESULTS:
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The exact contribution is the sum of all $E_{abc}$:
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#+NAME: e_ref
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#+begin_src python :session
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Nabc = int(len(eabc))
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sum(eabc)
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#+end_src
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#+RESULTS: e_ref
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: -0.03022743231272565
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** Orbital energies
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*** Occupied
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The energies of the occupied orbitals are required to compute
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$\epsilon_{\text{occ}}$:
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#+NAME:orb_energies-h2o
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| 1 | -1.3495166001 |
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| 2 | -0.7144028522 |
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| 3 | -0.5819477116 |
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| 4 | -0.5081442470 |
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#+NAME:orb_energies-14
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| 1 | -0.40729666 |
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| 2 | -0.18688829 |
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| 3 | -0.18688829 |
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| 4 | -0.18688829 |
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| 5 | -0.18688829 |
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| 6 | -0.18688829 |
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| 7 | -0.18688829 |
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#+NAME:orb_energies-38
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| 1 | -0.40945392 |
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| 2 | -0.28354874 |
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| 3 | -0.28354874 |
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| 4 | -0.28354874 |
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| 5 | -0.28354874 |
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| 6 | -0.28354874 |
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| 7 | -0.28354874 |
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| 8 | -0.15943825 |
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| 9 | -0.15943825 |
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| 10 | -0.15943825 |
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| 11 | -0.15943825 |
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| 12 | -0.15943825 |
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| 13 | -0.15943825 |
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| 14 | -0.15943825 |
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| 15 | -0.15943825 |
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| 16 | -0.15943825 |
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| 17 | -0.15943825 |
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| 18 | -0.15943825 |
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| 19 | -0.15943825 |
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#+NAME:orb_energies-hbn
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| 1 | -0.93953654 |
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| 2 | -0.92121891 |
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| 3 | -0.78505256 |
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| 4 | -0.77976882 |
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| 5 | -0.48653647 |
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| 6 | -0.47973909 |
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| 7 | -0.33857221 |
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| 8 | -0.30326521 |
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| 9 | -0.30034533 |
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| 10 | -0.22859891 |
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| 11 | -0.18754927 |
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| 12 | -0.18606588 |
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| 13 | -0.15297849 |
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| 14 | -0.15148893 |
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| 15 | -0.12146057 |
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| 16 | -0.084733892 |
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#+NAME:orb_energies-hbn-36
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| 1 | -0.93323231 |
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| 2 | -0.91493460 |
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| 3 | -0.77878864 |
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| 4 | -0.77351063 |
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| 5 | -0.48043513 |
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| 6 | -0.47364310 |
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| 7 | -0.33220283 |
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| 8 | -0.29719087 |
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| 9 | -0.29425309 |
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| 10 | -0.22234047 |
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| 11 | -0.18186670 |
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| 12 | -0.18043512 |
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| 13 | -0.14726115 |
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| 14 | -0.14582101 |
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| 15 | -0.11539548 |
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| 16 | -0.078697018 |
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#+TBLFM: $3=$2*0.03674930813664888
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#+TBLFM: $1=@#
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*** Virtual
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The energies of the virtual orbitals are required for the importance
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sampling function $\epsilon_{\text{vir}}$:
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#+NAME:vir_energies-h2o
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| 1 | 0.1170780927 |
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| 2 | 0.1710190904 |
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| 3 | 0.4494673807 |
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| 4 | 0.4621202460 |
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| 5 | 0.5016951241 |
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| 6 | 0.5836694028 |
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| 7 | 0.6051947963 |
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| 8 | 0.6146697086 |
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| 9 | 0.6565051177 |
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| 10 | 0.7182063878 |
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| 11 | 0.8516191972 |
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| 12 | 0.9198243228 |
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| 13 | 1.1120958387 |
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| 14 | 1.1574553944 |
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| 15 | 1.3462327164 |
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| 16 | 1.4165525262 |
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| 17 | 1.4800979932 |
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| 18 | 1.4849525169 |
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| 19 | 1.5786053722 |
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| 20 | 1.6868289625 |
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| 21 | 1.9114339643 |
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| 22 | 2.0688122674 |
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| 23 | 2.1955484330 |
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| 24 | 2.2920067741 |
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| 25 | 2.3622513733 |
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| 26 | 2.4242696557 |
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| 27 | 2.4882741718 |
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| 28 | 2.5209123081 |
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| 29 | 2.5830337542 |
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| 30 | 2.5867616694 |
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| 31 | 2.6542316478 |
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| 32 | 2.6703494422 |
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| 33 | 2.8415133159 |
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| 34 | 2.8617578839 |
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| 35 | 3.0383168770 |
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| 36 | 3.1276003251 |
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| 37 | 3.2948068036 |
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| 38 | 3.3464975106 |
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| 39 | 3.4589491034 |
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| 40 | 3.6284221842 |
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| 41 | 3.8256509147 |
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| 42 | 4.0020447839 |
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| 43 | 4.1256277268 |
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| 44 | 4.1867673535 |
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| 45 | 4.2141487650 |
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| 46 | 4.4362998361 |
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| 47 | 4.4947291066 |
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| 48 | 4.7060661936 |
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| 49 | 4.7521034075 |
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| 50 | 4.7996510056 |
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| 51 | 4.9280320715 |
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| 52 | 5.3624272963 |
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| 53 | 5.4026006683 |
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| 54 | 5.9752399036 |
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| 55 | 6.1056730507 |
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| 56 | 6.2495153622 |
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| 57 | 6.3165406593 |
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| 58 | 6.7312795276 |
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| 59 | 6.7921966285 |
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| 60 | 7.0753837689 |
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| 61 | 7.2750220790 |
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| 62 | 7.3155097230 |
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| 63 | 7.3689101210 |
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| 64 | 7.4373090211 |
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| 65 | 7.5364710135 |
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| 66 | 7.5557420909 |
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| 67 | 7.5687553410 |
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| 68 | 7.9995654839 |
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| 69 | 8.0806018979 |
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| 70 | 8.0989771117 |
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|
|
| 71 | 8.1437725027 |
|
||
|
|
| 72 | 8.1500310933 |
|
||
|
|
| 73 | 8.2750489171 |
|
||
|
|
| 74 | 8.3193045638 |
|
||
|
|
| 75 | 8.3573477176 |
|
||
|
|
| 76 | 8.4311162300 |
|
||
|
|
| 77 | 8.6177564754 |
|
||
|
|
| 78 | 8.8437328029 |
|
||
|
|
| 79 | 8.9093818035 |
|
||
|
|
| 80 | 8.9656095271 |
|
||
|
|
| 81 | 9.2370137178 |
|
||
|
|
| 82 | 9.3925685769 |
|
||
|
|
| 83 | 9.4140146116 |
|
||
|
|
| 84 | 9.9230302951 |
|
||
|
|
| 85 | 10.0156977150 |
|
||
|
|
| 86 | 10.2889761593 |
|
||
|
|
| 87 | 10.4424540894 |
|
||
|
|
| 88 | 10.6589001318 |
|
||
|
|
| 89 | 10.7573224755 |
|
||
|
|
| 90 | 10.8181869588 |
|
||
|
|
| 91 | 11.2934414670 |
|
||
|
|
| 92 | 11.4080819018 |
|
||
|
|
| 93 | 11.6045421043 |
|
||
|
|
| 94 | 11.6427826465 |
|
||
|
|
| 95 | 11.7038554829 |
|
||
|
|
| 96 | 11.8458216549 |
|
||
|
|
| 97 | 12.1936857310 |
|
||
|
|
| 98 | 12.3399716139 |
|
||
|
|
| 99 | 12.4248976056 |
|
||
|
|
| 100 | 12.4326416584 |
|
||
|
|
| 101 | 12.4615374955 |
|
||
|
|
| 102 | 13.6268899965 |
|
||
|
|
| 103 | 13.8184890674 |
|
||
|
|
| 104 | 14.2866145595 |
|
||
|
|
| 105 | 14.6487775661 |
|
||
|
|
| 106 | 14.6790346791 |
|
||
|
|
| 107 | 14.8758761065 |
|
||
|
|
| 108 | 16.4564806016 |
|
||
|
|
| 109 | 16.8432677225 |
|
||
|
|
| 110 | 44.3828489701 |
|
||
|
|
|
||
|
|
|
||
|
|
#+NAME:vir_energies-14
|
||
|
|
| 1 | 0.19320282 |
|
||
|
|
| 2 | 0.19320282 |
|
||
|
|
| 3 | 0.19320282 |
|
||
|
|
| 4 | 0.19320282 |
|
||
|
|
| 5 | 0.19320282 |
|
||
|
|
| 6 | 0.19320282 |
|
||
|
|
| 7 | 0.19320282 |
|
||
|
|
| 8 | 0.19320282 |
|
||
|
|
| 9 | 0.19320282 |
|
||
|
|
| 10 | 0.19320282 |
|
||
|
|
| 11 | 0.19320282 |
|
||
|
|
| 12 | 0.19320282 |
|
||
|
|
| 13 | 0.37219048 |
|
||
|
|
| 14 | 0.37219048 |
|
||
|
|
| 15 | 0.37219048 |
|
||
|
|
| 16 | 0.37219048 |
|
||
|
|
| 17 | 0.37219048 |
|
||
|
|
| 18 | 0.37219048 |
|
||
|
|
| 19 | 0.37219048 |
|
||
|
|
| 20 | 0.37219048 |
|
||
|
|
| 21 | 0.52219882 |
|
||
|
|
| 22 | 0.52219882 |
|
||
|
|
| 23 | 0.52219882 |
|
||
|
|
| 24 | 0.52219882 |
|
||
|
|
| 25 | 0.52219882 |
|
||
|
|
| 26 | 0.52219882 |
|
||
|
|
| 27 | 0.68533129 |
|
||
|
|
| 28 | 0.68533129 |
|
||
|
|
| 29 | 0.68533129 |
|
||
|
|
| 30 | 0.68533129 |
|
||
|
|
| 31 | 0.68533129 |
|
||
|
|
| 32 | 0.68533129 |
|
||
|
|
| 33 | 0.68533129 |
|
||
|
|
| 34 | 0.68533129 |
|
||
|
|
| 35 | 0.68533129 |
|
||
|
|
| 36 | 0.68533129 |
|
||
|
|
| 37 | 0.68533129 |
|
||
|
|
| 38 | 0.68533129 |
|
||
|
|
| 39 | 0.68533129 |
|
||
|
|
| 40 | 0.68533129 |
|
||
|
|
| 41 | 0.68533129 |
|
||
|
|
| 42 | 0.68533129 |
|
||
|
|
| 43 | 0.68533129 |
|
||
|
|
| 44 | 0.68533129 |
|
||
|
|
| 45 | 0.68533129 |
|
||
|
|
| 46 | 0.68533129 |
|
||
|
|
| 47 | 0.68533129 |
|
||
|
|
| 48 | 0.68533129 |
|
||
|
|
| 49 | 0.68533129 |
|
||
|
|
| 50 | 0.68533129 |
|
||
|
|
| 51 | 0.83869825 |
|
||
|
|
| 52 | 0.83869825 |
|
||
|
|
| 53 | 0.83869825 |
|
||
|
|
| 54 | 0.83869825 |
|
||
|
|
| 55 | 0.83869825 |
|
||
|
|
| 56 | 0.83869825 |
|
||
|
|
| 57 | 0.83869825 |
|
||
|
|
| 58 | 0.83869825 |
|
||
|
|
| 59 | 0.83869825 |
|
||
|
|
| 60 | 0.83869825 |
|
||
|
|
| 61 | 0.83869825 |
|
||
|
|
| 62 | 0.83869825 |
|
||
|
|
| 63 | 0.83869825 |
|
||
|
|
| 64 | 0.83869825 |
|
||
|
|
| 65 | 0.83869825 |
|
||
|
|
| 66 | 0.83869825 |
|
||
|
|
| 67 | 0.83869825 |
|
||
|
|
| 68 | 0.83869825 |
|
||
|
|
| 69 | 0.83869825 |
|
||
|
|
| 70 | 0.83869825 |
|
||
|
|
| 71 | 0.83869825 |
|
||
|
|
| 72 | 0.83869825 |
|
||
|
|
| 73 | 0.83869825 |
|
||
|
|
| 74 | 0.83869825 |
|
||
|
|
| 75 | 1.1378306 |
|
||
|
|
| 76 | 1.1378306 |
|
||
|
|
| 77 | 1.1378306 |
|
||
|
|
| 78 | 1.1378306 |
|
||
|
|
| 79 | 1.1378306 |
|
||
|
|
| 80 | 1.1378306 |
|
||
|
|
| 81 | 1.1378306 |
|
||
|
|
| 82 | 1.1378306 |
|
||
|
|
| 83 | 1.1378306 |
|
||
|
|
| 84 | 1.1378306 |
|
||
|
|
| 85 | 1.1378306 |
|
||
|
|
| 86 | 1.1378306 |
|
||
|
|
| 87 | 1.2852508 |
|
||
|
|
| 88 | 1.2852508 |
|
||
|
|
| 89 | 1.2852508 |
|
||
|
|
| 90 | 1.2852508 |
|
||
|
|
| 91 | 1.2852508 |
|
||
|
|
| 92 | 1.2852508 |
|
||
|
|
| 93 | 1.2860149 |
|
||
|
|
| 94 | 1.2860149 |
|
||
|
|
| 95 | 1.2860149 |
|
||
|
|
| 96 | 1.2860149 |
|
||
|
|
| 97 | 1.2860149 |
|
||
|
|
| 98 | 1.2860149 |
|
||
|
|
| 99 | 1.2860149 |
|
||
|
|
| 100 | 1.2860149 |
|
||
|
|
| 101 | 1.2860149 |
|
||
|
|
| 102 | 1.2860149 |
|
||
|
|
| 103 | 1.2860149 |
|
||
|
|
| 104 | 1.2860149 |
|
||
|
|
| 105 | 1.2860149 |
|
||
|
|
| 106 | 1.2860149 |
|
||
|
|
| 107 | 1.2860149 |
|
||
|
|
| 108 | 1.2860149 |
|
||
|
|
| 109 | 1.2860149 |
|
||
|
|
| 110 | 1.2860149 |
|
||
|
|
| 111 | 1.2860149 |
|
||
|
|
| 112 | 1.2860149 |
|
||
|
|
| 113 | 1.2860149 |
|
||
|
|
| 114 | 1.2860149 |
|
||
|
|
| 115 | 1.2860149 |
|
||
|
|
| 116 | 1.2860149 |
|
||
|
|
| 117 | 1.4331484 |
|
||
|
|
| 118 | 1.4331484 |
|
||
|
|
| 119 | 1.4331484 |
|
||
|
|
| 120 | 1.4331484 |
|
||
|
|
| 121 | 1.4331484 |
|
||
|
|
| 122 | 1.4331484 |
|
||
|
|
| 123 | 1.4331484 |
|
||
|
|
| 124 | 1.4331484 |
|
||
|
|
| 125 | 1.4331484 |
|
||
|
|
| 126 | 1.4331484 |
|
||
|
|
| 127 | 1.4331484 |
|
||
|
|
| 128 | 1.4331484 |
|
||
|
|
| 129 | 1.4331484 |
|
||
|
|
| 130 | 1.4331484 |
|
||
|
|
| 131 | 1.4331484 |
|
||
|
|
| 132 | 1.4331484 |
|
||
|
|
| 133 | 1.4331484 |
|
||
|
|
| 134 | 1.4331484 |
|
||
|
|
| 135 | 1.4331484 |
|
||
|
|
| 136 | 1.4331484 |
|
||
|
|
| 137 | 1.4331484 |
|
||
|
|
| 138 | 1.4331484 |
|
||
|
|
| 139 | 1.4331484 |
|
||
|
|
| 140 | 1.4331484 |
|
||
|
|
|
||
|
|
#+NAME:vir_energies-38
|
||
|
|
| 1 | 0.089587821 |
|
||
|
|
| 2 | 0.089587821 |
|
||
|
|
| 3 | 0.089587821 |
|
||
|
|
| 4 | 0.089587821 |
|
||
|
|
| 5 | 0.089587821 |
|
||
|
|
| 6 | 0.089587821 |
|
||
|
|
| 7 | 0.089587821 |
|
||
|
|
| 8 | 0.089587821 |
|
||
|
|
| 9 | 0.19634974 |
|
||
|
|
| 10 | 0.19634974 |
|
||
|
|
| 11 | 0.19634974 |
|
||
|
|
| 12 | 0.19634974 |
|
||
|
|
| 13 | 0.19634974 |
|
||
|
|
| 14 | 0.19634974 |
|
||
|
|
| 15 | 0.28787609 |
|
||
|
|
| 16 | 0.28787609 |
|
||
|
|
| 17 | 0.28787609 |
|
||
|
|
| 18 | 0.28787609 |
|
||
|
|
| 19 | 0.28787609 |
|
||
|
|
| 20 | 0.28787609 |
|
||
|
|
| 21 | 0.28787609 |
|
||
|
|
| 22 | 0.28787609 |
|
||
|
|
| 23 | 0.28787609 |
|
||
|
|
| 24 | 0.28787609 |
|
||
|
|
| 25 | 0.28787609 |
|
||
|
|
| 26 | 0.28787609 |
|
||
|
|
| 27 | 0.28787609 |
|
||
|
|
| 28 | 0.28787609 |
|
||
|
|
| 29 | 0.28787609 |
|
||
|
|
| 30 | 0.28787609 |
|
||
|
|
| 31 | 0.28787609 |
|
||
|
|
| 32 | 0.28787609 |
|
||
|
|
| 33 | 0.28787609 |
|
||
|
|
| 34 | 0.28787609 |
|
||
|
|
| 35 | 0.28787609 |
|
||
|
|
| 36 | 0.28787609 |
|
||
|
|
| 37 | 0.28787609 |
|
||
|
|
| 38 | 0.28787609 |
|
||
|
|
| 39 | 0.38006254 |
|
||
|
|
| 40 | 0.38006254 |
|
||
|
|
| 41 | 0.38006254 |
|
||
|
|
| 42 | 0.38006254 |
|
||
|
|
| 43 | 0.38006254 |
|
||
|
|
| 44 | 0.38006254 |
|
||
|
|
| 45 | 0.38006254 |
|
||
|
|
| 46 | 0.38006254 |
|
||
|
|
| 47 | 0.38006254 |
|
||
|
|
| 48 | 0.38006254 |
|
||
|
|
| 49 | 0.38006254 |
|
||
|
|
| 50 | 0.38006254 |
|
||
|
|
| 51 | 0.38006254 |
|
||
|
|
| 52 | 0.38006254 |
|
||
|
|
| 53 | 0.38006254 |
|
||
|
|
| 54 | 0.38006254 |
|
||
|
|
| 55 | 0.38006254 |
|
||
|
|
| 56 | 0.38006254 |
|
||
|
|
| 57 | 0.38006254 |
|
||
|
|
| 58 | 0.38006254 |
|
||
|
|
| 59 | 0.38006254 |
|
||
|
|
| 60 | 0.38006254 |
|
||
|
|
| 61 | 0.38006254 |
|
||
|
|
| 62 | 0.38006254 |
|
||
|
|
| 63 | 0.54632180 |
|
||
|
|
| 64 | 0.54632180 |
|
||
|
|
| 65 | 0.54632180 |
|
||
|
|
| 66 | 0.54632180 |
|
||
|
|
| 67 | 0.54632180 |
|
||
|
|
| 68 | 0.54632180 |
|
||
|
|
| 69 | 0.54632180 |
|
||
|
|
| 70 | 0.54632180 |
|
||
|
|
| 71 | 0.54632180 |
|
||
|
|
| 72 | 0.54632180 |
|
||
|
|
| 73 | 0.54632180 |
|
||
|
|
| 74 | 0.54632180 |
|
||
|
|
| 75 | 0.62788608 |
|
||
|
|
| 76 | 0.62788608 |
|
||
|
|
| 77 | 0.62788608 |
|
||
|
|
| 78 | 0.62788608 |
|
||
|
|
| 79 | 0.62788608 |
|
||
|
|
| 80 | 0.62788608 |
|
||
|
|
| 81 | 0.62788608 |
|
||
|
|
| 82 | 0.62788608 |
|
||
|
|
| 83 | 0.62788608 |
|
||
|
|
| 84 | 0.62788608 |
|
||
|
|
| 85 | 0.62788608 |
|
||
|
|
| 86 | 0.62788608 |
|
||
|
|
| 87 | 0.62788608 |
|
||
|
|
| 88 | 0.62788608 |
|
||
|
|
| 89 | 0.62788608 |
|
||
|
|
| 90 | 0.62788608 |
|
||
|
|
| 91 | 0.62788608 |
|
||
|
|
| 92 | 0.62788608 |
|
||
|
|
| 93 | 0.62788608 |
|
||
|
|
| 94 | 0.62788608 |
|
||
|
|
| 95 | 0.62788608 |
|
||
|
|
| 96 | 0.62788608 |
|
||
|
|
| 97 | 0.62788608 |
|
||
|
|
| 98 | 0.62788608 |
|
||
|
|
| 99 | 0.62856333 |
|
||
|
|
| 100 | 0.62856333 |
|
||
|
|
| 101 | 0.62856333 |
|
||
|
|
| 102 | 0.62856333 |
|
||
|
|
| 103 | 0.62856333 |
|
||
|
|
| 104 | 0.62856333 |
|
||
|
|
| 105 | 0.70752745 |
|
||
|
|
| 106 | 0.70752745 |
|
||
|
|
| 107 | 0.70752745 |
|
||
|
|
| 108 | 0.70752745 |
|
||
|
|
| 109 | 0.70752745 |
|
||
|
|
| 110 | 0.70752745 |
|
||
|
|
| 111 | 0.70752745 |
|
||
|
|
| 112 | 0.70752745 |
|
||
|
|
| 113 | 0.70752745 |
|
||
|
|
| 114 | 0.70752745 |
|
||
|
|
| 115 | 0.70752745 |
|
||
|
|
| 116 | 0.70752745 |
|
||
|
|
| 117 | 0.70752745 |
|
||
|
|
| 118 | 0.70752745 |
|
||
|
|
| 119 | 0.70752745 |
|
||
|
|
| 120 | 0.70752745 |
|
||
|
|
| 121 | 0.70752745 |
|
||
|
|
| 122 | 0.70752745 |
|
||
|
|
| 123 | 0.70752745 |
|
||
|
|
| 124 | 0.70752745 |
|
||
|
|
| 125 | 0.70752745 |
|
||
|
|
| 126 | 0.70752745 |
|
||
|
|
| 127 | 0.70752745 |
|
||
|
|
| 128 | 0.70752745 |
|
||
|
|
| 129 | 0.78589516 |
|
||
|
|
| 130 | 0.78589516 |
|
||
|
|
| 131 | 0.78589516 |
|
||
|
|
| 132 | 0.78589516 |
|
||
|
|
| 133 | 0.78589516 |
|
||
|
|
| 134 | 0.78589516 |
|
||
|
|
| 135 | 0.78589516 |
|
||
|
|
| 136 | 0.78589516 |
|
||
|
|
| 137 | 0.78589516 |
|
||
|
|
| 138 | 0.78589516 |
|
||
|
|
| 139 | 0.78589516 |
|
||
|
|
| 140 | 0.78589516 |
|
||
|
|
| 141 | 0.78589516 |
|
||
|
|
| 142 | 0.78589516 |
|
||
|
|
| 143 | 0.78589516 |
|
||
|
|
| 144 | 0.78589516 |
|
||
|
|
| 145 | 0.78589516 |
|
||
|
|
| 146 | 0.78589516 |
|
||
|
|
| 147 | 0.78589516 |
|
||
|
|
| 148 | 0.78589516 |
|
||
|
|
| 149 | 0.78589516 |
|
||
|
|
| 150 | 0.78589516 |
|
||
|
|
| 151 | 0.78589516 |
|
||
|
|
| 152 | 0.78589516 |
|
||
|
|
| 153 | 0.86364035 |
|
||
|
|
| 154 | 0.86364035 |
|
||
|
|
| 155 | 0.86364035 |
|
||
|
|
| 156 | 0.86364035 |
|
||
|
|
| 157 | 0.86364035 |
|
||
|
|
| 158 | 0.86364035 |
|
||
|
|
| 159 | 0.86364035 |
|
||
|
|
| 160 | 0.86364035 |
|
||
|
|
| 161 | 0.94081079 |
|
||
|
|
| 162 | 0.94081079 |
|
||
|
|
| 163 | 0.94081079 |
|
||
|
|
| 164 | 0.94081079 |
|
||
|
|
| 165 | 0.94081079 |
|
||
|
|
| 166 | 0.94081079 |
|
||
|
|
| 167 | 0.94081079 |
|
||
|
|
| 168 | 0.94081079 |
|
||
|
|
| 169 | 0.94081079 |
|
||
|
|
| 170 | 0.94081079 |
|
||
|
|
| 171 | 0.94081079 |
|
||
|
|
| 172 | 0.94081079 |
|
||
|
|
| 173 | 0.94081079 |
|
||
|
|
| 174 | 0.94081079 |
|
||
|
|
| 175 | 0.94081079 |
|
||
|
|
| 176 | 0.94081079 |
|
||
|
|
| 177 | 0.94081079 |
|
||
|
|
| 178 | 0.94081079 |
|
||
|
|
| 179 | 0.94081079 |
|
||
|
|
| 180 | 0.94081079 |
|
||
|
|
| 181 | 0.94081079 |
|
||
|
|
| 182 | 0.94081079 |
|
||
|
|
| 183 | 0.94081079 |
|
||
|
|
| 184 | 0.94081079 |
|
||
|
|
| 185 | 1.0177694 |
|
||
|
|
| 186 | 1.0177694 |
|
||
|
|
| 187 | 1.0177694 |
|
||
|
|
| 188 | 1.0177694 |
|
||
|
|
| 189 | 1.0177694 |
|
||
|
|
| 190 | 1.0177694 |
|
||
|
|
| 191 | 1.0177694 |
|
||
|
|
| 192 | 1.0177694 |
|
||
|
|
| 193 | 1.0177694 |
|
||
|
|
| 194 | 1.0177694 |
|
||
|
|
| 195 | 1.0177694 |
|
||
|
|
| 196 | 1.0177694 |
|
||
|
|
| 197 | 1.0177694 |
|
||
|
|
| 198 | 1.0177694 |
|
||
|
|
| 199 | 1.0177694 |
|
||
|
|
| 200 | 1.0177694 |
|
||
|
|
| 201 | 1.0177694 |
|
||
|
|
| 202 | 1.0177694 |
|
||
|
|
| 203 | 1.0177694 |
|
||
|
|
| 204 | 1.0177694 |
|
||
|
|
| 205 | 1.0177694 |
|
||
|
|
| 206 | 1.0177694 |
|
||
|
|
| 207 | 1.0177694 |
|
||
|
|
| 208 | 1.0177694 |
|
||
|
|
| 209 | 1.0177694 |
|
||
|
|
| 210 | 1.0177694 |
|
||
|
|
| 211 | 1.0177694 |
|
||
|
|
| 212 | 1.0177694 |
|
||
|
|
| 213 | 1.0177694 |
|
||
|
|
| 214 | 1.0177694 |
|
||
|
|
| 215 | 1.0177694 |
|
||
|
|
| 216 | 1.0177694 |
|
||
|
|
| 217 | 1.0177694 |
|
||
|
|
| 218 | 1.0177694 |
|
||
|
|
| 219 | 1.0177694 |
|
||
|
|
| 220 | 1.0177694 |
|
||
|
|
| 221 | 1.0177694 |
|
||
|
|
| 222 | 1.0177694 |
|
||
|
|
| 223 | 1.0177694 |
|
||
|
|
| 224 | 1.0177694 |
|
||
|
|
| 225 | 1.0177694 |
|
||
|
|
| 226 | 1.0177694 |
|
||
|
|
| 227 | 1.0177694 |
|
||
|
|
| 228 | 1.0177694 |
|
||
|
|
| 229 | 1.0177694 |
|
||
|
|
| 230 | 1.0177694 |
|
||
|
|
| 231 | 1.0177694 |
|
||
|
|
| 232 | 1.0177694 |
|
||
|
|
| 233 | 1.1708206 |
|
||
|
|
| 234 | 1.1708206 |
|
||
|
|
| 235 | 1.1708206 |
|
||
|
|
| 236 | 1.1708206 |
|
||
|
|
| 237 | 1.1708206 |
|
||
|
|
| 238 | 1.1708206 |
|
||
|
|
| 239 | 1.2468683 |
|
||
|
|
| 240 | 1.2468683 |
|
||
|
|
| 241 | 1.2468683 |
|
||
|
|
| 242 | 1.2468683 |
|
||
|
|
| 243 | 1.2468683 |
|
||
|
|
| 244 | 1.2468683 |
|
||
|
|
| 245 | 1.2468683 |
|
||
|
|
| 246 | 1.2468683 |
|
||
|
|
| 247 | 1.2468683 |
|
||
|
|
| 248 | 1.2468683 |
|
||
|
|
| 249 | 1.2468683 |
|
||
|
|
| 250 | 1.2468683 |
|
||
|
|
| 251 | 1.2468683 |
|
||
|
|
| 252 | 1.2468683 |
|
||
|
|
| 253 | 1.2468683 |
|
||
|
|
| 254 | 1.2468683 |
|
||
|
|
| 255 | 1.2468683 |
|
||
|
|
| 256 | 1.2468683 |
|
||
|
|
| 257 | 1.2468683 |
|
||
|
|
| 258 | 1.2468683 |
|
||
|
|
| 259 | 1.2468683 |
|
||
|
|
| 260 | 1.2468683 |
|
||
|
|
| 261 | 1.2468683 |
|
||
|
|
| 262 | 1.2468683 |
|
||
|
|
| 263 | 1.2469208 |
|
||
|
|
| 264 | 1.2469208 |
|
||
|
|
| 265 | 1.2469208 |
|
||
|
|
| 266 | 1.2469208 |
|
||
|
|
| 267 | 1.2469208 |
|
||
|
|
| 268 | 1.2469208 |
|
||
|
|
| 269 | 1.2469208 |
|
||
|
|
| 270 | 1.2469208 |
|
||
|
|
| 271 | 1.2469208 |
|
||
|
|
| 272 | 1.2469208 |
|
||
|
|
| 273 | 1.2469208 |
|
||
|
|
| 274 | 1.2469208 |
|
||
|
|
| 275 | 1.2469208 |
|
||
|
|
| 276 | 1.2469208 |
|
||
|
|
| 277 | 1.2469208 |
|
||
|
|
| 278 | 1.2469208 |
|
||
|
|
| 279 | 1.2469208 |
|
||
|
|
| 280 | 1.2469208 |
|
||
|
|
| 281 | 1.2469208 |
|
||
|
|
| 282 | 1.2469208 |
|
||
|
|
| 283 | 1.2469208 |
|
||
|
|
| 284 | 1.2469208 |
|
||
|
|
| 285 | 1.2469208 |
|
||
|
|
| 286 | 1.2469208 |
|
||
|
|
| 287 | 1.3228043 |
|
||
|
|
| 288 | 1.3228043 |
|
||
|
|
| 289 | 1.3228043 |
|
||
|
|
| 290 | 1.3228043 |
|
||
|
|
| 291 | 1.3228043 |
|
||
|
|
| 292 | 1.3228043 |
|
||
|
|
| 293 | 1.3228043 |
|
||
|
|
| 294 | 1.3228043 |
|
||
|
|
| 295 | 1.3228043 |
|
||
|
|
| 296 | 1.3228043 |
|
||
|
|
| 297 | 1.3228043 |
|
||
|
|
| 298 | 1.3228043 |
|
||
|
|
| 299 | 1.3228723 |
|
||
|
|
| 300 | 1.3228723 |
|
||
|
|
| 301 | 1.3228723 |
|
||
|
|
| 302 | 1.3228723 |
|
||
|
|
| 303 | 1.3228723 |
|
||
|
|
| 304 | 1.3228723 |
|
||
|
|
| 305 | 1.3228723 |
|
||
|
|
| 306 | 1.3228723 |
|
||
|
|
| 307 | 1.3228723 |
|
||
|
|
| 308 | 1.3228723 |
|
||
|
|
| 309 | 1.3228723 |
|
||
|
|
| 310 | 1.3228723 |
|
||
|
|
| 311 | 1.3228723 |
|
||
|
|
| 312 | 1.3228723 |
|
||
|
|
| 313 | 1.3228723 |
|
||
|
|
| 314 | 1.3228723 |
|
||
|
|
| 315 | 1.3228723 |
|
||
|
|
| 316 | 1.3228723 |
|
||
|
|
| 317 | 1.3228723 |
|
||
|
|
| 318 | 1.3228723 |
|
||
|
|
| 319 | 1.3228723 |
|
||
|
|
| 320 | 1.3228723 |
|
||
|
|
| 321 | 1.3228723 |
|
||
|
|
| 322 | 1.3228723 |
|
||
|
|
|
||
|
|
|
||
|
|
#+NAME:vir_energies-hbn
|
||
|
|
| 1 | 0.46523374 |
|
||
|
|
| 2 | 0.47190413 |
|
||
|
|
| 3 | 0.52766278 |
|
||
|
|
| 4 | 0.75894665 |
|
||
|
|
| 5 | 0.79372894 |
|
||
|
|
| 6 | 0.81533720 |
|
||
|
|
| 7 | 0.85502910 |
|
||
|
|
| 8 | 0.85996841 |
|
||
|
|
| 9 | 0.86164099 |
|
||
|
|
| 10 | 0.87081777 |
|
||
|
|
| 11 | 0.92274576 |
|
||
|
|
| 12 | 0.93485125 |
|
||
|
|
| 13 | 0.98156862 |
|
||
|
|
| 14 | 0.98258918 |
|
||
|
|
| 15 | 0.98352706 |
|
||
|
|
| 16 | 1.0139348 |
|
||
|
|
| 17 | 1.1023545 |
|
||
|
|
| 18 | 1.1149920 |
|
||
|
|
| 19 | 1.2342007 |
|
||
|
|
| 20 | 1.2570760 |
|
||
|
|
| 21 | 1.2905259 |
|
||
|
|
| 22 | 1.3642916 |
|
||
|
|
| 23 | 1.3661178 |
|
||
|
|
| 24 | 1.4402250 |
|
||
|
|
| 25 | 1.5383045 |
|
||
|
|
| 26 | 1.5553226 |
|
||
|
|
| 27 | 1.6069830 |
|
||
|
|
| 28 | 1.6114899 |
|
||
|
|
| 29 | 1.6612452 |
|
||
|
|
| 30 | 1.6830711 |
|
||
|
|
| 31 | 1.7813984 |
|
||
|
|
| 32 | 1.8183162 |
|
||
|
|
| 33 | 1.8190747 |
|
||
|
|
| 34 | 1.8305486 |
|
||
|
|
| 35 | 1.8460614 |
|
||
|
|
| 36 | 1.8723801 |
|
||
|
|
| 37 | 2.0206319 |
|
||
|
|
| 38 | 2.0432636 |
|
||
|
|
| 39 | 2.0757063 |
|
||
|
|
| 40 | 2.1004740 |
|
||
|
|
| 41 | 2.1054700 |
|
||
|
|
| 42 | 2.1063651 |
|
||
|
|
| 43 | 2.2238620 |
|
||
|
|
| 44 | 2.2446128 |
|
||
|
|
| 45 | 2.3007112 |
|
||
|
|
| 46 | 2.3328563 |
|
||
|
|
| 47 | 2.4020334 |
|
||
|
|
| 48 | 2.4188139 |
|
||
|
|
| 49 | 2.4204084 |
|
||
|
|
| 50 | 2.4650720 |
|
||
|
|
| 51 | 2.5651099 |
|
||
|
|
| 52 | 2.7104512 |
|
||
|
|
| 53 | 2.7373724 |
|
||
|
|
| 54 | 2.7437489 |
|
||
|
|
| 55 | 2.8547023 |
|
||
|
|
| 56 | 2.8580549 |
|
||
|
|
| 57 | 2.8726837 |
|
||
|
|
| 58 | 2.9212925 |
|
||
|
|
| 59 | 2.9333791 |
|
||
|
|
| 60 | 2.9595462 |
|
||
|
|
| 61 | 2.9712978 |
|
||
|
|
| 62 | 2.9781069 |
|
||
|
|
| 63 | 2.9805534 |
|
||
|
|
| 64 | 3.0321222 |
|
||
|
|
| 65 | 3.0844009 |
|
||
|
|
| 66 | 3.0880791 |
|
||
|
|
| 67 | 3.1729389 |
|
||
|
|
| 68 | 3.1765382 |
|
||
|
|
| 69 | 3.2249290 |
|
||
|
|
| 70 | 3.2617942 |
|
||
|
|
| 71 | 3.2988499 |
|
||
|
|
| 72 | 3.5313407 |
|
||
|
|
| 73 | 3.5900472 |
|
||
|
|
| 74 | 3.5924177 |
|
||
|
|
| 75 | 3.7169678 |
|
||
|
|
| 76 | 3.7567167 |
|
||
|
|
| 77 | 3.8425762 |
|
||
|
|
| 78 | 3.8658065 |
|
||
|
|
| 79 | 3.8664628 |
|
||
|
|
| 80 | 3.9456514 |
|
||
|
|
|
||
|
|
|
||
|
|
#+NAME:vir_energies-hbn-36
|
||
|
|
| 1 | 0.45821960 |
|
||
|
|
| 2 | 0.45955397 |
|
||
|
|
| 3 | 0.52417218 |
|
||
|
|
| 4 | 0.75814810 |
|
||
|
|
| 5 | 0.76944736 |
|
||
|
|
| 6 | 0.79918247 |
|
||
|
|
| 7 | 0.83833757 |
|
||
|
|
| 8 | 0.84234429 |
|
||
|
|
| 9 | 0.84624883 |
|
||
|
|
| 10 | 0.84773610 |
|
||
|
|
| 11 | 0.86555326 |
|
||
|
|
| 12 | 0.90752856 |
|
||
|
|
| 13 | 0.91381841 |
|
||
|
|
| 14 | 0.93078158 |
|
||
|
|
| 15 | 0.94927271 |
|
||
|
|
| 16 | 1.0019894 |
|
||
|
|
| 17 | 1.0516346 |
|
||
|
|
| 18 | 1.0603957 |
|
||
|
|
| 19 | 1.1622263 |
|
||
|
|
| 20 | 1.2124273 |
|
||
|
|
| 21 | 1.2251086 |
|
||
|
|
| 22 | 1.2669459 |
|
||
|
|
| 23 | 1.3119527 |
|
||
|
|
| 24 | 1.3236910 |
|
||
|
|
| 25 | 1.4020074 |
|
||
|
|
| 26 | 1.4180400 |
|
||
|
|
| 27 | 1.4247132 |
|
||
|
|
| 28 | 1.4252123 |
|
||
|
|
| 29 | 1.4343132 |
|
||
|
|
| 30 | 1.4943183 |
|
||
|
|
| 31 | 1.5538082 |
|
||
|
|
| 32 | 1.5739816 |
|
||
|
|
| 33 | 1.5797415 |
|
||
|
|
| 34 | 1.5878624 |
|
||
|
|
| 35 | 1.6135695 |
|
||
|
|
| 36 | 1.6136001 |
|
||
|
|
| 37 | 1.6199772 |
|
||
|
|
| 38 | 1.6589831 |
|
||
|
|
| 39 | 1.7186777 |
|
||
|
|
| 40 | 1.7815760 |
|
||
|
|
| 41 | 1.8076690 |
|
||
|
|
| 42 | 1.8148269 |
|
||
|
|
| 43 | 1.8396877 |
|
||
|
|
| 44 | 1.8671517 |
|
||
|
|
| 45 | 1.8879163 |
|
||
|
|
| 46 | 1.9024199 |
|
||
|
|
| 47 | 1.9776692 |
|
||
|
|
| 48 | 1.9806444 |
|
||
|
|
| 49 | 2.0328782 |
|
||
|
|
| 50 | 2.0402167 |
|
||
|
|
| 51 | 2.0535394 |
|
||
|
|
| 52 | 2.1583521 |
|
||
|
|
| 53 | 2.2173123 |
|
||
|
|
| 54 | 2.2298141 |
|
||
|
|
| 55 | 2.2445000 |
|
||
|
|
| 56 | 2.2944750 |
|
||
|
|
| 57 | 2.3297962 |
|
||
|
|
| 58 | 2.3424792 |
|
||
|
|
| 59 | 2.3443938 |
|
||
|
|
| 60 | 2.3605343 |
|
||
|
|
| 61 | 2.4364144 |
|
||
|
|
| 62 | 2.4587039 |
|
||
|
|
| 63 | 2.4595817 |
|
||
|
|
| 64 | 2.5735021 |
|
||
|
|
| 65 | 2.5857946 |
|
||
|
|
| 66 | 2.6315694 |
|
||
|
|
| 67 | 2.6660058 |
|
||
|
|
| 68 | 2.6670340 |
|
||
|
|
| 69 | 2.7380125 |
|
||
|
|
| 70 | 2.8020294 |
|
||
|
|
| 71 | 2.8441878 |
|
||
|
|
| 72 | 2.8727076 |
|
||
|
|
| 73 | 2.8830104 |
|
||
|
|
| 74 | 2.9157291 |
|
||
|
|
| 75 | 2.9276150 |
|
||
|
|
| 76 | 2.9350208 |
|
||
|
|
| 77 | 2.9790396 |
|
||
|
|
| 78 | 3.0588475 |
|
||
|
|
| 79 | 3.1333010 |
|
||
|
|
| 80 | 3.1380314 |
|
||
|
|
| 81 | 3.1675500 |
|
||
|
|
| 82 | 3.1780752 |
|
||
|
|
| 83 | 3.1878095 |
|
||
|
|
| 84 | 3.2247691 |
|
||
|
|
| 85 | 3.2446009 |
|
||
|
|
| 86 | 3.2626894 |
|
||
|
|
| 87 | 3.3304832 |
|
||
|
|
| 88 | 3.3478010 |
|
||
|
|
| 89 | 3.4550268 |
|
||
|
|
| 90 | 3.4889406 |
|
||
|
|
| 91 | 3.5369474 |
|
||
|
|
| 92 | 3.5465361 |
|
||
|
|
| 93 | 3.5513747 |
|
||
|
|
| 94 | 3.5521487 |
|
||
|
|
| 95 | 3.5986419 |
|
||
|
|
| 96 | 3.6403020 |
|
||
|
|
| 97 | 3.7330773 |
|
||
|
|
| 98 | 3.7426986 |
|
||
|
|
| 99 | 3.8073074 |
|
||
|
|
| 100 | 3.8372094 |
|
||
|
|
| 101 | 3.8411368 |
|
||
|
|
| 102 | 3.8413932 |
|
||
|
|
| 103 | 3.8451913 |
|
||
|
|
| 104 | 3.8725514 |
|
||
|
|
| 105 | 3.9332957 |
|
||
|
|
| 106 | 3.9460972 |
|
||
|
|
| 107 | 3.9506332 |
|
||
|
|
| 108 | 3.9697667 |
|
||
|
|
| 109 | 3.9830317 |
|
||
|
|
| 110 | 4.0843935 |
|
||
|
|
| 111 | 4.1546720 |
|
||
|
|
| 112 | 4.1606148 |
|
||
|
|
| 113 | 4.1872647 |
|
||
|
|
| 114 | 4.1948277 |
|
||
|
|
| 115 | 4.1983197 |
|
||
|
|
| 116 | 4.2076585 |
|
||
|
|
| 117 | 4.2141985 |
|
||
|
|
| 118 | 4.2384778 |
|
||
|
|
| 119 | 4.2905590 |
|
||
|
|
| 120 | 4.3597337 |
|
||
|
|
| 121 | 4.4268950 |
|
||
|
|
| 122 | 4.4429214 |
|
||
|
|
| 123 | 4.4447499 |
|
||
|
|
| 124 | 4.4831871 |
|
||
|
|
| 125 | 4.4875016 |
|
||
|
|
| 126 | 4.5399434 |
|
||
|
|
| 127 | 4.5508515 |
|
||
|
|
| 128 | 4.5755937 |
|
||
|
|
| 129 | 4.5866014 |
|
||
|
|
| 130 | 4.7271287 |
|
||
|
|
| 131 | 4.7297052 |
|
||
|
|
| 132 | 4.7502066 |
|
||
|
|
| 133 | 4.7600181 |
|
||
|
|
| 134 | 4.7745013 |
|
||
|
|
| 135 | 4.8402334 |
|
||
|
|
| 136 | 4.8438511 |
|
||
|
|
| 137 | 4.8754985 |
|
||
|
|
| 138 | 4.8769072 |
|
||
|
|
| 139 | 4.9093041 |
|
||
|
|
| 140 | 4.9869284 |
|
||
|
|
| 141 | 4.9905789 |
|
||
|
|
| 142 | 4.9981826 |
|
||
|
|
| 143 | 5.0028200 |
|
||
|
|
| 144 | 5.0579505 |
|
||
|
|
| 145 | 5.0811681 |
|
||
|
|
| 146 | 5.1274989 |
|
||
|
|
| 147 | 5.1731798 |
|
||
|
|
| 148 | 5.2753752 |
|
||
|
|
| 149 | 5.2894543 |
|
||
|
|
| 150 | 5.2915312 |
|
||
|
|
| 151 | 5.3884059 |
|
||
|
|
| 152 | 5.4042175 |
|
||
|
|
| 153 | 5.4225445 |
|
||
|
|
| 154 | 5.5326874 |
|
||
|
|
| 155 | 5.5802786 |
|
||
|
|
| 156 | 5.6484393 |
|
||
|
|
| 157 | 5.7163910 |
|
||
|
|
| 158 | 5.7426619 |
|
||
|
|
| 159 | 5.9004863 |
|
||
|
|
| 160 | 6.0031234 |
|
||
|
|
|
||
|
|
#+TBLFM: $1=@#
|
||
|
|
#+TBLFM: $3=$2*0.03674930813664888
|
||
|
|
|
||
|
|
*** Code
|
||
|
|
|
||
|
|
# TODO TODO
|
||
|
|
#+NAME: e_occ
|
||
|
|
#+begin_src python :var orb_energies=orb_energies-hbn :var vir_energies=vir_energies-hbn :session
|
||
|
|
epsilon = np.array(orb_energies)[:,1]
|
||
|
|
epsilon_v = np.array(vir_energies)[:,1]
|
||
|
|
e_occ = 3.*sum(epsilon)/len(epsilon)
|
||
|
|
e_occ
|
||
|
|
#+end_src
|
||
|
|
|
||
|
|
#+RESULTS: e_occ
|
||
|
|
: -1.208795827875
|
||
|
|
|
||
|
|
** Uniform distribution
|
||
|
|
|
||
|
|
Below is a simple code which computes the stochastic average with a
|
||
|
|
uniform sampling. Each unit of time corresponds to the computation
|
||
|
|
of a $E_{abc}$ contribution. The output is a table containing the
|
||
|
|
time, the running average and the statistical error.
|
||
|
|
|
||
|
|
The maximum running time for the computation of the exact quantity
|
||
|
|
is $N_v^3$ = src_python[:session]{len(eabc)}.
|
||
|
|
|
||
|
|
|
||
|
|
#+begin_src python :session
|
||
|
|
date = 0 # Current time: increments when a new triplet is computed
|
||
|
|
ET = 0. # Accumulator
|
||
|
|
ET2 = 0. # Accumulator of E^2 for variance
|
||
|
|
computed = np.zeros(len(eabc)) # If true, the (a,b,c) triplet has already
|
||
|
|
# been computed
|
||
|
|
result = {}
|
||
|
|
|
||
|
|
isample = 0
|
||
|
|
time0 = time.time()
|
||
|
|
while date < Nabc*0.99:
|
||
|
|
if time.time() - time0 > 60.: break
|
||
|
|
isample += 1
|
||
|
|
eta = np.random.uniform() # Random number between 0 and 1
|
||
|
|
abc = int(eta * Nabc) # Triplet (a,b,c) drawn
|
||
|
|
s = eabc[abc] * Nabc
|
||
|
|
if computed[abc] == 0:
|
||
|
|
computed[abc] = 1
|
||
|
|
date += 1
|
||
|
|
ET += s
|
||
|
|
ET2 += s*s
|
||
|
|
if date % int(Nabc/100) == 0:
|
||
|
|
average = ET/isample
|
||
|
|
variance = ET2/isample - average*average
|
||
|
|
result[date/Nabc] = (average, np.sqrt(variance/(isample-1)))
|
||
|
|
|
||
|
|
[ ("%.3f"%k, v1, v2) for (k, (v1, v2)) in result.items() ]
|
||
|
|
#+end_src
|
||
|
|
|
||
|
|
#+NAME:data_uniform
|
||
|
|
#+RESULTS:
|
||
|
|
| 0.010 | -0.03437642645957338 | 0.0030753630637821525 |
|
||
|
|
| 0.020 | -0.03196781983908248 | 0.001837822949804852 |
|
||
|
|
| 0.030 | -0.03177580311852873 | 0.001720127332029026 |
|
||
|
|
| 0.040 | -0.032298975146952 | 0.001428537377973462 |
|
||
|
|
| 0.050 | -0.031126606689641206 | 0.001185117590763498 |
|
||
|
|
| 0.060 | -0.030516572686857285 | 0.001022406320141158 |
|
||
|
|
| 0.070 | -0.03031613476271244 | 0.0009134000426629288 |
|
||
|
|
| 0.080 | -0.030158573217771642 | 0.0008258298216325343 |
|
||
|
|
| 0.090 | -0.029933996997862877 | 0.0007575679186364425 |
|
||
|
|
| 0.100 | -0.029939102663094793 | 0.0007449215086748057 |
|
||
|
|
| 0.110 | -0.03027078211599003 | 0.0007190676006701886 |
|
||
|
|
| 0.120 | -0.030412162274688476 | 0.000685566251636473 |
|
||
|
|
| 0.130 | -0.030270750417570543 | 0.0006430858167234617 |
|
||
|
|
| 0.140 | -0.030498507348269383 | 0.0006158540830116521 |
|
||
|
|
| 0.150 | -0.030490507925363328 | 0.0005906102179915185 |
|
||
|
|
| 0.160 | -0.030518954198717314 | 0.0005703431837634973 |
|
||
|
|
| 0.170 | -0.030213640271687846 | 0.0005409517176894218 |
|
||
|
|
| 0.180 | -0.030258679245643547 | 0.0005253652905405611 |
|
||
|
|
| 0.190 | -0.030333274426206692 | 0.0005198998863964522 |
|
||
|
|
| 0.200 | -0.0302733911551464 | 0.0005005950671897297 |
|
||
|
|
| 0.210 | -0.03026559364033272 | 0.0004825220030277329 |
|
||
|
|
| 0.220 | -0.03025586551613391 | 0.0004697550023708562 |
|
||
|
|
| 0.230 | -0.030302109366235522 | 0.0004642042573853746 |
|
||
|
|
| 0.240 | -0.030334648269316054 | 0.0004512365616056368 |
|
||
|
|
| 0.250 | -0.030361980739061295 | 0.00043886764696707026 |
|
||
|
|
| 0.260 | -0.030283750363813 | 0.0004275759671604114 |
|
||
|
|
| 0.270 | -0.03019387833526731 | 0.00041502890927369997 |
|
||
|
|
| 0.280 | -0.030136619610862777 | 0.00040250878507234827 |
|
||
|
|
| 0.290 | -0.030268317789462457 | 0.0003982341164866337 |
|
||
|
|
| 0.300 | -0.030181731817639737 | 0.0003874278989981271 |
|
||
|
|
| 0.310 | -0.030301090062314424 | 0.0003846766981229691 |
|
||
|
|
| 0.320 | -0.030181632844130373 | 0.0003735298694478283 |
|
||
|
|
| 0.330 | -0.030346788080401393 | 0.00037055227897075124 |
|
||
|
|
| 0.340 | -0.030321083505389944 | 0.0003625084242273785 |
|
||
|
|
| 0.350 | -0.03031844120867735 | 0.000356806596366249 |
|
||
|
|
| 0.360 | -0.03035148716708672 | 0.0003506711400078661 |
|
||
|
|
| 0.370 | -0.030277830709765356 | 0.000342171531867949 |
|
||
|
|
| 0.380 | -0.030378816651894357 | 0.00033986289765587766 |
|
||
|
|
| 0.390 | -0.030365402689548193 | 0.00033692599619419145 |
|
||
|
|
| 0.400 | -0.030354069178420165 | 0.0003304829598541888 |
|
||
|
|
| 0.410 | -0.03035383639056811 | 0.0003244053095678985 |
|
||
|
|
| 0.420 | -0.030471269175802472 | 0.00032212755052154384 |
|
||
|
|
| 0.430 | -0.030418257107866987 | 0.00031449404856775384 |
|
||
|
|
| 0.440 | -0.030474283193158074 | 0.00030961993631343425 |
|
||
|
|
| 0.450 | -0.03040771869558633 | 0.0003028770206064099 |
|
||
|
|
| 0.460 | -0.03043384154552774 | 0.0002986987882455902 |
|
||
|
|
| 0.470 | -0.03039059595415329 | 0.0002931504370002957 |
|
||
|
|
| 0.480 | -0.030399559731904162 | 0.0002914390291029102 |
|
||
|
|
| 0.490 | -0.03040840624488255 | 0.0002871330399747792 |
|
||
|
|
| 0.500 | -0.030433618775920112 | 0.0002831855505470479 |
|
||
|
|
| 0.510 | -0.030391034199860004 | 0.0002784795162104784 |
|
||
|
|
| 0.520 | -0.030423899086325607 | 0.0002743308344880197 |
|
||
|
|
| 0.530 | -0.030444941603789376 | 0.00027245899521168617 |
|
||
|
|
| 0.540 | -0.03041330750788333 | 0.00026863589194129245 |
|
||
|
|
| 0.550 | -0.030443843453372817 | 0.0002647887384537327 |
|
||
|
|
| 0.559 | -0.030395222302231326 | 0.0002601415325019499 |
|
||
|
|
| 0.569 | -0.03038575991898126 | 0.0002560350009762799 |
|
||
|
|
| 0.579 | -0.030397495421124035 | 0.0002527936986919491 |
|
||
|
|
| 0.589 | -0.03035703357086474 | 0.00024921038282965305 |
|
||
|
|
| 0.599 | -0.030367073503388766 | 0.00024530800378388815 |
|
||
|
|
| 0.609 | -0.03034865292438221 | 0.00024057255779665634 |
|
||
|
|
| 0.619 | -0.030347539456847126 | 0.00023759795719966657 |
|
||
|
|
| 0.629 | -0.03036816530066652 | 0.00023386406758813552 |
|
||
|
|
| 0.639 | -0.030309451544814934 | 0.0002309476317856454 |
|
||
|
|
| 0.649 | -0.03028625725934087 | 0.0002285039730992457 |
|
||
|
|
| 0.659 | -0.030283171113352016 | 0.00022505030956627053 |
|
||
|
|
| 0.669 | -0.030216545004483557 | 0.00022075959106823286 |
|
||
|
|
| 0.679 | -0.03018791803686861 | 0.000216409617148716 |
|
||
|
|
| 0.689 | -0.030130871402653105 | 0.00021274698033747194 |
|
||
|
|
| 0.699 | -0.030153535988059074 | 0.00020996270408764868 |
|
||
|
|
| 0.709 | -0.030168044632427723 | 0.0002072153449956144 |
|
||
|
|
| 0.719 | -0.03015132154087348 | 0.00020371937659283525 |
|
||
|
|
| 0.729 | -0.03014144950971066 | 0.00020003627563828567 |
|
||
|
|
| 0.739 | -0.030186887963037024 | 0.00019794215640513352 |
|
||
|
|
| 0.749 | -0.030190200081583077 | 0.00019445302614139054 |
|
||
|
|
| 0.759 | -0.03018461151070908 | 0.00019183973114613275 |
|
||
|
|
| 0.769 | -0.03015529655509179 | 0.00018896773795239234 |
|
||
|
|
| 0.779 | -0.030134327355261274 | 0.00018637601547252417 |
|
||
|
|
| 0.789 | -0.03020981162451403 | 0.0001840077069555368 |
|
||
|
|
| 0.799 | -0.030186994680259767 | 0.0001818700167991961 |
|
||
|
|
| 0.809 | -0.030213376244598432 | 0.00018020714866842657 |
|
||
|
|
| 0.819 | -0.030183390128740703 | 0.00017697198221723528 |
|
||
|
|
| 0.829 | -0.030188624472397507 | 0.00017415838147679145 |
|
||
|
|
| 0.839 | -0.030213048689140157 | 0.0001718757355807843 |
|
||
|
|
| 0.849 | -0.030212269469307065 | 0.0001688540171202461 |
|
||
|
|
| 0.859 | -0.03023028482655304 | 0.00016658369092061525 |
|
||
|
|
| 0.869 | -0.03025162562379045 | 0.00016327923756701636 |
|
||
|
|
| 0.879 | -0.030271262286699296 | 0.00016065941240476654 |
|
||
|
|
| 0.889 | -0.03024066238325353 | 0.00015672825220353865 |
|
||
|
|
| 0.899 | -0.030180757283723773 | 0.00015292568557125476 |
|
||
|
|
| 0.909 | -0.030208761640158285 | 0.00015035198771780757 |
|
||
|
|
| 0.919 | -0.030197429406441458 | 0.0001473411347540838 |
|
||
|
|
| 0.929 | -0.03020283963451932 | 0.0001434342057913342 |
|
||
|
|
| 0.939 | -0.030210225556278718 | 0.0001389552464182351 |
|
||
|
|
| 0.949 | -0.030208953008535155 | 0.0001355572097081645 |
|
||
|
|
| 0.959 | -0.030234393661962507 | 0.00013108868970967383 |
|
||
|
|
| 0.969 | -0.03017826794775221 | 0.00012494937843904978 |
|
||
|
|
| 0.979 | -0.03019828956553072 | 0.00011867981991075709 |
|
||
|
|
| 0.989 | -0.03022660358379614 | 0.00010982186878635525 |
|
||
|
|
|
||
|
|
** Importance sampling
|
||
|
|
|
||
|
|
*** Preparation
|
||
|
|
|
||
|
|
Sort the data according to $-1/\Delta \epsilon_o \times 1/\epsilon_a$:
|
||
|
|
|
||
|
|
#+begin_src python :session
|
||
|
|
def importance_function(i):
|
||
|
|
ea, eb, ec = epsilon_v[triplets[i,:]-1]
|
||
|
|
# return -1./denom[i]
|
||
|
|
# return -1./denom[i]**2
|
||
|
|
# return -1./denom[i] * 1./ea
|
||
|
|
return -1./denom[i] * 1./ea**2
|
||
|
|
# return -1./(ea*eb*ec)
|
||
|
|
# return -1./(ea*eb*ec)**2
|
||
|
|
# return -1./denom[i] * (
|
||
|
|
# 1./((ea-eb)**2-e_occ) + 1./((ea-ec)**2-e_occ) + 1./((eb-ec)**2-e_occ))
|
||
|
|
# return 1.
|
||
|
|
|
||
|
|
to_sort = []
|
||
|
|
for i in range(Nabc):
|
||
|
|
to_sort.append( (importance_function(i), eabc[i], denom[i]) )
|
||
|
|
to_sort.sort()
|
||
|
|
|
||
|
|
eabc_sorted = []
|
||
|
|
denom_sorted = []
|
||
|
|
for (_, y, z) in to_sort:
|
||
|
|
eabc_sorted.append(y)
|
||
|
|
denom_sorted.append(z)
|
||
|
|
denom_sorted = np.array(denom_sorted)
|
||
|
|
eabc_sorted = np.array(eabc_sorted)
|
||
|
|
#+end_src
|
||
|
|
|
||
|
|
#+RESULTS:
|
||
|
|
|
||
|
|
|
||
|
|
We build the array ~waccu~ which contains $w(x) = \frac{\int_0^x
|
||
|
|
P(y)\,dy}{\int_0^1 P(y)\, dy}$ for the inverse transform sampling.
|
||
|
|
|
||
|
|
#+begin_src python :session
|
||
|
|
w = []
|
||
|
|
for (x, _, _) in to_sort:
|
||
|
|
w.append(-x)
|
||
|
|
w = np.array(w)
|
||
|
|
waccu = np.array(w)
|
||
|
|
|
||
|
|
sum_w= 0.
|
||
|
|
for i in range(len(w)):
|
||
|
|
sum_w += w[i]
|
||
|
|
waccu[i] = sum_w
|
||
|
|
waccu = waccu / sum_w
|
||
|
|
w = w / sum_w
|
||
|
|
w
|
||
|
|
#+end_src
|
||
|
|
|
||
|
|
#+RESULTS:
|
||
|
|
| 0.000162384392 | 0.000161615667 | 0.000156174841 | ... | 2.82313861e-07 | 2.80523353e-07 | 2.80412476e-07 |
|
||
|
|
|
||
|
|
We will draw uniform random numbers and find their index in the
|
||
|
|
array ~waccu~:
|
||
|
|
|
||
|
|
#+begin_src python :session
|
||
|
|
def find_sample(eta):
|
||
|
|
return np.searchsorted(waccu, eta, side='left', sorter=None)
|
||
|
|
#+end_src
|
||
|
|
|
||
|
|
#+RESULTS:
|
||
|
|
|
||
|
|
*** Sampling
|
||
|
|
|
||
|
|
#+begin_src python :session
|
||
|
|
ET = 0. # Accumulator
|
||
|
|
ET2 = 0. # Accumulator of E^2 for variance
|
||
|
|
computed = np.zeros(Nabc) # If true, the (a,b,c) triplet has already
|
||
|
|
# been computed
|
||
|
|
date = 0. # Current time: increments when a new triplet is computed
|
||
|
|
dt = 1./Nabc
|
||
|
|
result = {}
|
||
|
|
|
||
|
|
isample = 0
|
||
|
|
prevdate = 0.
|
||
|
|
time0 = time.time()
|
||
|
|
while date < 0.99:
|
||
|
|
if time.time() - time0 > 60.: break
|
||
|
|
isample += 1
|
||
|
|
eta = np.random.uniform() # Random number between 0 and 1
|
||
|
|
abc = find_sample(eta)
|
||
|
|
s = eabc_sorted[abc] / w[abc]
|
||
|
|
if computed[abc] == 0:
|
||
|
|
computed[abc] = 1
|
||
|
|
date += dt
|
||
|
|
ET += s
|
||
|
|
ET2 += s*s
|
||
|
|
if date - prevdate > 0.01:
|
||
|
|
prevdate = date
|
||
|
|
dtmp = 1./isample
|
||
|
|
average = ET*dtmp
|
||
|
|
variance = ET2*dtmp - average*average
|
||
|
|
result[date] = ( average, np.sqrt(variance/(isample-1)) )
|
||
|
|
|
||
|
|
[ ("%.3f"%k, v1, v2) for (k, (v1, v2)) in result.items() ]
|
||
|
|
#+end_src
|
||
|
|
|
||
|
|
#+NAME:data_importance
|
||
|
|
#+RESULTS:
|
||
|
|
| 0.010 | -0.03027212822147209 | 0.0011742893979352206 |
|
||
|
|
| 0.020 | -0.0313009364341866 | 0.0009252120899929328 |
|
||
|
|
| 0.030 | -0.031057363530977423 | 0.0007281055373661676 |
|
||
|
|
| 0.040 | -0.031249853375632717 | 0.0006402801404234216 |
|
||
|
|
| 0.050 | -0.03122110948462111 | 0.0005750574146217905 |
|
||
|
|
| 0.060 | -0.03128348204672714 | 0.0005275262000247139 |
|
||
|
|
| 0.070 | -0.0308998979808618 | 0.0004726597407782536 |
|
||
|
|
| 0.080 | -0.03082342928319695 | 0.00044136523641729995 |
|
||
|
|
| 0.090 | -0.03061878595835833 | 0.00040625560663516984 |
|
||
|
|
| 0.100 | -0.03039442587808384 | 0.00037445927958614157 |
|
||
|
|
| 0.110 | -0.030414153392358843 | 0.0003555022536120971 |
|
||
|
|
| 0.120 | -0.030433890781777325 | 0.0003386617754861883 |
|
||
|
|
| 0.130 | -0.030412842186671795 | 0.00032521342707965395 |
|
||
|
|
| 0.140 | -0.030135851295907408 | 0.0003054031156376609 |
|
||
|
|
| 0.150 | -0.03017758373987041 | 0.00029160561167065966 |
|
||
|
|
| 0.160 | -0.030071710241627626 | 0.00028285433322913355 |
|
||
|
|
| 0.170 | -0.030187691754911785 | 0.00027362801402723217 |
|
||
|
|
| 0.180 | -0.03017792919745682 | 0.00026256836577371164 |
|
||
|
|
| 0.190 | -0.030066918230931893 | 0.0002520216317979708 |
|
||
|
|
| 0.200 | -0.03012732632783178 | 0.0002442961255034912 |
|
||
|
|
| 0.210 | -0.030138915946570068 | 0.00023654277814720348 |
|
||
|
|
| 0.220 | -0.030135951124831976 | 0.00022882972065217942 |
|
||
|
|
| 0.230 | -0.030189298295077573 | 0.00022288280644866787 |
|
||
|
|
| 0.240 | -0.030179114235883018 | 0.0002165756153934681 |
|
||
|
|
| 0.250 | -0.03020755367006979 | 0.00021062441315912225 |
|
||
|
|
| 0.260 | -0.030150949451180773 | 0.00020297280220009072 |
|
||
|
|
| 0.270 | -0.030113105404734098 | 0.0001968538782253076 |
|
||
|
|
| 0.280 | -0.03001178610814453 | 0.000190510244582427 |
|
||
|
|
| 0.290 | -0.030105460516270968 | 0.00018580175733023656 |
|
||
|
|
| 0.300 | -0.030206578515471226 | 0.0001820686148935213 |
|
||
|
|
| 0.310 | -0.030220596073402568 | 0.00017695300024148726 |
|
||
|
|
| 0.320 | -0.030253362198926707 | 0.000173110033483545 |
|
||
|
|
| 0.330 | -0.03025716666455987 | 0.00016884806376386556 |
|
||
|
|
| 0.340 | -0.03024767268207987 | 0.00016474215718864923 |
|
||
|
|
| 0.350 | -0.030245608121976592 | 0.0001610389817601625 |
|
||
|
|
| 0.360 | -0.030228130070767308 | 0.00015681822177276763 |
|
||
|
|
| 0.370 | -0.03019666434207847 | 0.00015286660948749957 |
|
||
|
|
| 0.380 | -0.0302247108757732 | 0.00014956619859720995 |
|
||
|
|
| 0.390 | -0.030277506060936692 | 0.0001473951646458563 |
|
||
|
|
| 0.400 | -0.030311036212474794 | 0.00014525747787829678 |
|
||
|
|
| 0.410 | -0.030319395740519034 | 0.0001423403120586929 |
|
||
|
|
| 0.420 | -0.030328754540608446 | 0.00013953020416052482 |
|
||
|
|
| 0.430 | -0.030335025610265645 | 0.00013717074592026099 |
|
||
|
|
| 0.440 | -0.03032536551327421 | 0.00013420580225141168 |
|
||
|
|
| 0.450 | -0.030317525082447477 | 0.00013090745868107453 |
|
||
|
|
| 0.460 | -0.030331154567198596 | 0.0001280412784818255 |
|
||
|
|
| 0.470 | -0.030346821228602428 | 0.0001254894342261729 |
|
||
|
|
| 0.480 | -0.030341062669058966 | 0.0001227585525308749 |
|
||
|
|
| 0.490 | -0.03032284123943016 | 0.0001199017169732116 |
|
||
|
|
| 0.500 | -0.030324593697131128 | 0.00011716907194040494 |
|
||
|
|
| 0.510 | -0.03036599520797054 | 0.0001149841429523499 |
|
||
|
|
| 0.520 | -0.030373500023963107 | 0.00011257695085119413 |
|
||
|
|
| 0.530 | -0.030398568034173238 | 0.00011033955037405243 |
|
||
|
|
| 0.540 | -0.030379771640186178 | 0.00010826945179330241 |
|
||
|
|
| 0.550 | -0.030392078925771775 | 0.00010591950473282571 |
|
||
|
|
| 0.560 | -0.0304026454971627 | 0.00010358492676711116 |
|
||
|
|
| 0.570 | -0.030389082287990102 | 0.0001011027020601961 |
|
||
|
|
| 0.580 | -0.03042023586750155 | 9.908928944756498e-05 |
|
||
|
|
| 0.590 | -0.03042662529206729 | 9.688702814501591e-05 |
|
||
|
|
| 0.600 | -0.03044723783359543 | 9.482918893094575e-05 |
|
||
|
|
| 0.610 | -0.03043219469351895 | 9.26971869085586e-05 |
|
||
|
|
| 0.620 | -0.03041964871512123 | 9.045177316867549e-05 |
|
||
|
|
| 0.630 | -0.03040801626098958 | 8.839118804599184e-05 |
|
||
|
|
| 0.640 | -0.030423340462181085 | 8.667968332871836e-05 |
|
||
|
|
| 0.650 | -0.03039653789830176 | 8.44014731598794e-05 |
|
||
|
|
| 0.660 | -0.03038052592884054 | 8.248031393751431e-05 |
|
||
|
|
| 0.670 | -0.030383047104467806 | 8.066997772997924e-05 |
|
||
|
|
| 0.680 | -0.03037101495895282 | 7.865737348265977e-05 |
|
||
|
|
| 0.690 | -0.030390109013467823 | 7.687785167133467e-05 |
|
||
|
|
| 0.700 | -0.03039164278824196 | 7.530409352036397e-05 |
|
||
|
|
| 0.710 | -0.030376353526121343 | 7.323158011397256e-05 |
|
||
|
|
| 0.720 | -0.030343481470340126 | 7.126805565409954e-05 |
|
||
|
|
| 0.730 | -0.03031777838164579 | 6.936365378349401e-05 |
|
||
|
|
| 0.740 | -0.030329363559433456 | 6.769454854815683e-05 |
|
||
|
|
| 0.750 | -0.030330011749874996 | 6.59686784438342e-05 |
|
||
|
|
| 0.760 | -0.030329426846525974 | 6.427621173496454e-05 |
|
||
|
|
| 0.770 | -0.030326548388485877 | 6.244765973081217e-05 |
|
||
|
|
| 0.780 | -0.030329650883986148 | 6.082490018420884e-05 |
|
||
|
|
| 0.790 | -0.030322073238055823 | 5.910514588411257e-05 |
|
||
|
|
| 0.800 | -0.030312381215268632 | 5.7421583243115227e-05 |
|
||
|
|
| 0.810 | -0.030299053653321258 | 5.5699918230207584e-05 |
|
||
|
|
| 0.820 | -0.030311512280480676 | 5.4102331646809365e-05 |
|
||
|
|
| 0.830 | -0.030325578671112484 | 5.2582898838102214e-05 |
|
||
|
|
| 0.840 | -0.030321914469912063 | 5.089177178614602e-05 |
|
||
|
|
| 0.850 | -0.030319285429001232 | 4.914371564960337e-05 |
|
||
|
|
| 0.860 | -0.030313500328097136 | 4.7470383207069204e-05 |
|
||
|
|
| 0.870 | -0.030305455309798633 | 4.582229909456817e-05 |
|
||
|
|
| 0.880 | -0.03029270937963236 | 4.401899624643128e-05 |
|
||
|
|
| 0.890 | -0.030287372422237557 | 4.221534263667604e-05 |
|
||
|
|
| 0.900 | -0.030273826343971428 | 4.0445160816126796e-05 |
|
||
|
|
| 0.910 | -0.030279937846679802 | 3.864802165815449e-05 |
|
||
|
|
| 0.920 | -0.03027407657538685 | 3.680080289715885e-05 |
|
||
|
|
| 0.930 | -0.030275647635292845 | 3.5030900270752445e-05 |
|
||
|
|
| 0.940 | -0.030275268108168343 | 3.30505449660589e-05 |
|
||
|
|
| 0.950 | -0.030255391500928076 | 3.1140646530112084e-05 |
|
||
|
|
| 0.960 | -0.030249858250144413 | 2.9083139511987113e-05 |
|
||
|
|
| 0.970 | -0.030243251806653753 | 2.6630322771430047e-05 |
|
||
|
|
| 0.980 | -0.030257401812890404 | 2.3870299829544822e-05 |
|
||
|
|
|
||
|
|
#+RESULTS:
|
||
|
|
|
||
|
|
** Semi-stochastic
|
||
|
|
|
||
|
|
*** Preparation
|
||
|
|
|
||
|
|
We split the contributions into 40 buckets:
|
||
|
|
|
||
|
|
#+begin_src python :session
|
||
|
|
Nbuckets = 40 # Number of buckets
|
||
|
|
|
||
|
|
bucket = []
|
||
|
|
abc_old = 0
|
||
|
|
idx0 = 0
|
||
|
|
idx1 = 0
|
||
|
|
bounds = []
|
||
|
|
for i in range(Nbuckets):
|
||
|
|
accu = 0
|
||
|
|
xi = (i+1)/Nbuckets
|
||
|
|
while idx1 < len(eabc) and waccu[idx1] <= xi:
|
||
|
|
accu += 1
|
||
|
|
idx1 += 1
|
||
|
|
bucket.append(accu)
|
||
|
|
bounds.append( (idx0, idx1) )
|
||
|
|
idx0 = idx1
|
||
|
|
#+end_src
|
||
|
|
|
||
|
|
#+RESULTS:
|
||
|
|
|
||
|
|
Contributions of each bucket:
|
||
|
|
|
||
|
|
#+name:E_B
|
||
|
|
#+begin_src python :session
|
||
|
|
result = []
|
||
|
|
for i in range(Nbuckets):
|
||
|
|
result.append( (i+1, sum(eabc_sorted[bounds[i][0]:bounds[i][1]])) )
|
||
|
|
result
|
||
|
|
#+end_src
|
||
|
|
|
||
|
|
#+RESULTS: E_B
|
||
|
|
| 1 | -0.0013677742901972176 |
|
||
|
|
| 2 | -0.0011041914108332854 |
|
||
|
|
| 3 | -0.0009275898609788052 |
|
||
|
|
| 4 | -0.0008073200317293237 |
|
||
|
|
| 5 | -0.0007790507659793898 |
|
||
|
|
| 6 | -0.0006121615146329108 |
|
||
|
|
| 7 | -0.0005770622533542697 |
|
||
|
|
| 8 | -0.0005142604992375494 |
|
||
|
|
| 9 | -0.00046382101884437956 |
|
||
|
|
| 10 | -0.0004039453565831979 |
|
||
|
|
| 11 | -0.000389650155472885 |
|
||
|
|
| 12 | -0.00029544073304587146 |
|
||
|
|
| 13 | -0.0003250768234388132 |
|
||
|
|
| 14 | -0.00028341936089169763 |
|
||
|
|
| 15 | -0.0002473003234040006 |
|
||
|
|
| 16 | -0.0003442889080859639 |
|
||
|
|
| 17 | -0.0003435619631738471 |
|
||
|
|
| 18 | -0.0004858997139826501 |
|
||
|
|
| 19 | -0.0009618635728221805 |
|
||
|
|
| 20 | -0.001429989465699455 |
|
||
|
|
| 21 | -0.0013470049374201519 |
|
||
|
|
| 22 | -0.001176633686853677 |
|
||
|
|
| 23 | -0.0009970812970662656 |
|
||
|
|
| 24 | -0.0009399212374881834 |
|
||
|
|
| 25 | -0.0009377932840110686 |
|
||
|
|
| 26 | -0.0008548897786545894 |
|
||
|
|
| 27 | -0.0007917116515238299 |
|
||
|
|
| 28 | -0.0008377443725186978 |
|
||
|
|
| 29 | -0.0008085988173851557 |
|
||
|
|
| 30 | -0.0007679194358436122 |
|
||
|
|
| 31 | -0.0006805914110088752 |
|
||
|
|
| 32 | -0.0006632464581929114 |
|
||
|
|
| 33 | -0.000653886276418067 |
|
||
|
|
| 34 | -0.0006694575639034294 |
|
||
|
|
| 35 | -0.0006153089357946734 |
|
||
|
|
| 36 | -0.0008010751950592366 |
|
||
|
|
| 37 | -0.0010914570803250902 |
|
||
|
|
| 38 | -0.0011707797198706584 |
|
||
|
|
| 39 | -0.0009276499869679824 |
|
||
|
|
| 40 | -0.0008310131640315182 |
|
||
|
|
|
||
|
|
#+begin_src gnuplot :var data=E_B :results file :file E_B.png
|
||
|
|
reset
|
||
|
|
set grid
|
||
|
|
set xlabel "Bucket index"
|
||
|
|
set ylabel "E_B"
|
||
|
|
plot data u 1:2 w lp title ""
|
||
|
|
|
||
|
|
#+end_src
|
||
|
|
|
||
|
|
#+RESULTS:
|
||
|
|
[[file:E_B.png]]
|
||
|
|
|
||
|
|
*** Sampling
|
||
|
|
#+begin_src python :session
|
||
|
|
ET = np.zeros(Nbuckets) # Energy of the bucket
|
||
|
|
ET2 = np.zeros(Nbuckets)
|
||
|
|
computed = np.zeros(Nabc) # If true, the (a,b,c) triplet has already
|
||
|
|
# been computed
|
||
|
|
bucket_comp = [ 0 ]*Nbuckets # Number of computed elements in the bucket
|
||
|
|
bucket_sampled = [ 0 ]*Nbuckets # Number of samples drawn in the bucket
|
||
|
|
imin = 0 # First non-computed contribution
|
||
|
|
date = 0
|
||
|
|
dt = 1./Nabc
|
||
|
|
result = {}
|
||
|
|
|
||
|
|
isample = 0
|
||
|
|
prevdate = 0.
|
||
|
|
time0 = time.time()
|
||
|
|
while date < 0.99:
|
||
|
|
if time.time() - time0 > 60.: break
|
||
|
|
isample += 1
|
||
|
|
# Force computation of 1st uncomputed triplet
|
||
|
|
while imin < Nabc and computed[imin] == 1:
|
||
|
|
imin += 1
|
||
|
|
computed[imin] = 1
|
||
|
|
date += dt
|
||
|
|
for i in range(Nbuckets):
|
||
|
|
if imin < bounds[i][1]:
|
||
|
|
bucket_comp[i] += 1
|
||
|
|
break
|
||
|
|
|
||
|
|
# Random sampling
|
||
|
|
eta = np.random.uniform(0.,1./Nbuckets) # Random number between
|
||
|
|
# 0 and 1/Nbuckets
|
||
|
|
# if True:
|
||
|
|
# i = np.random.randint(low=0,high=Nbuckets)
|
||
|
|
for i in range(Nbuckets):
|
||
|
|
eta_i = eta + i/Nbuckets
|
||
|
|
abc = find_sample(eta_i)
|
||
|
|
if computed[abc] == 0:
|
||
|
|
computed[abc] = 1
|
||
|
|
date += dt
|
||
|
|
bucket_comp[i] += 1
|
||
|
|
bucket_sampled[i] += 1
|
||
|
|
s = eabc_sorted[abc] / w[abc]
|
||
|
|
ET[i] += s
|
||
|
|
ET2[i] += s*s
|
||
|
|
|
||
|
|
if date - prevdate > 0.001:
|
||
|
|
prevdate = date
|
||
|
|
sum_det = 0.
|
||
|
|
average = 0.
|
||
|
|
variance = 0.
|
||
|
|
N = 0
|
||
|
|
norm = 0.
|
||
|
|
for i in range(Nbuckets):
|
||
|
|
if bucket_comp[i] >= bucket[i]:
|
||
|
|
sum_det += sum(eabc_sorted[bounds[i][0]:bounds[i][1]])
|
||
|
|
else:
|
||
|
|
average += ET [i]
|
||
|
|
variance += ET2[i]
|
||
|
|
N += bucket_sampled[i]
|
||
|
|
norm += sum(w[bounds[i][0]:bounds[i][1]])
|
||
|
|
if N == 0:
|
||
|
|
break
|
||
|
|
average = average/N * norm
|
||
|
|
variance = variance/N * norm * norm - average*average
|
||
|
|
result[date] = ( sum_det + average, np.sqrt(variance/(N-1)) )
|
||
|
|
|
||
|
|
[ ("%.3f"%k, v1, v2) for (k, (v1, v2)) in result.items() ]
|
||
|
|
#+end_src
|
||
|
|
|
||
|
|
#+NAME:data_semistoch
|
||
|
|
#+RESULTS:
|
||
|
|
| 0.001 | -0.03700252934055045 | 0.0039446587198956025 |
|
||
|
|
| 0.003 | -0.03816535382359609 | 0.0038208208777224563 |
|
||
|
|
| 0.004 | -0.03823708722776118 | 0.0028909427306171133 |
|
||
|
|
| 0.006 | -0.035477058071137275 | 0.002247199750908954 |
|
||
|
|
| 0.007 | -0.034245613400924205 | 0.001896709248931999 |
|
||
|
|
| 0.008 | -0.03364206951878407 | 0.0016639509024875523 |
|
||
|
|
| 0.010 | -0.03272048663758599 | 0.0014711824914169181 |
|
||
|
|
| 0.011 | -0.03204661390178344 | 0.001322421630968049 |
|
||
|
|
| 0.012 | -0.03247239543109624 | 0.0012886273407492139 |
|
||
|
|
| 0.014 | -0.03175941391454308 | 0.00118359399240578 |
|
||
|
|
| 0.015 | -0.03147754125129678 | 0.0011108993494206017 |
|
||
|
|
| 0.016 | -0.031017678239190105 | 0.0010391294918667723 |
|
||
|
|
| 0.018 | -0.031231735536857996 | 0.0009952425287539474 |
|
||
|
|
| 0.019 | -0.030918409685504133 | 0.0009434169449510998 |
|
||
|
|
| 0.020 | -0.03076948352418771 | 0.000903940058511309 |
|
||
|
|
| 0.021 | -0.030731805827973045 | 0.000870986845165927 |
|
||
|
|
| 0.023 | -0.030657131449181856 | 0.0008446635016691032 |
|
||
|
|
| 0.024 | -0.030418434317601425 | 0.0008236052557121908 |
|
||
|
|
| 0.026 | -0.030413475405211866 | 0.0008038247047447392 |
|
||
|
|
| 0.027 | -0.0302634458743812 | 0.00077726661752534 |
|
||
|
|
| 0.028 | -0.030099860020646314 | 0.0007493781343440913 |
|
||
|
|
| 0.030 | -0.030031414584741206 | 0.0007247571482425683 |
|
||
|
|
| 0.031 | -0.029861913390748302 | 0.0007034977703759773 |
|
||
|
|
| 0.032 | -0.030059889998951636 | 0.000683003955292924 |
|
||
|
|
| 0.034 | -0.029942110833037733 | 0.0006673144407280344 |
|
||
|
|
| 0.035 | -0.03010585057798657 | 0.0006590408230506174 |
|
||
|
|
| 0.036 | -0.030239317949261265 | 0.0006561827265267656 |
|
||
|
|
| 0.037 | -0.030196049865866686 | 0.0006443243760346761 |
|
||
|
|
| 0.038 | -0.030241106881002105 | 0.0006319770449670202 |
|
||
|
|
| 0.040 | -0.03016811032728042 | 0.000617108033453784 |
|
||
|
|
| 0.041 | -0.030350176642184847 | 0.0006165635992594986 |
|
||
|
|
| 0.042 | -0.030240504055469575 | 0.0006027883414881043 |
|
||
|
|
| 0.044 | -0.030243452024318145 | 0.000592125863157674 |
|
||
|
|
| 0.045 | -0.030224876961973447 | 0.0005814798995328184 |
|
||
|
|
| 0.046 | -0.030123772311770113 | 0.0005681146708359756 |
|
||
|
|
| 0.048 | -0.030144622828395962 | 0.0005605907864994292 |
|
||
|
|
| 0.049 | -0.030015693219271205 | 0.0005321448596201531 |
|
||
|
|
| 0.050 | -0.03018458396335074 | 0.0005355348097130672 |
|
||
|
|
| 0.052 | -0.03016822279138483 | 0.0005238345524062661 |
|
||
|
|
| 0.053 | -0.03011562822223151 | 0.0005160375156707 |
|
||
|
|
| 0.054 | -0.030195222853138512 | 0.0005103559989166096 |
|
||
|
|
| 0.055 | -0.03010728198315345 | 0.0005014043081161718 |
|
||
|
|
| 0.056 | -0.030248017288061903 | 0.0004970499573047812 |
|
||
|
|
| 0.058 | -0.030191948307978143 | 0.000490481069666529 |
|
||
|
|
| 0.059 | -0.030125170066960517 | 0.000483367721285067 |
|
||
|
|
| 0.060 | -0.030154424033964577 | 0.0004800909060633886 |
|
||
|
|
| 0.061 | -0.030133248378154606 | 0.00047395650514493845 |
|
||
|
|
| 0.062 | -0.030107309050102435 | 0.0004680280913700501 |
|
||
|
|
| 0.063 | -0.030272043639534847 | 0.00046749450189163664 |
|
||
|
|
| 0.065 | -0.03031856589756985 | 0.00046210918278845266 |
|
||
|
|
| 0.066 | -0.030277388584620448 | 0.00045599444321776407 |
|
||
|
|
| 0.067 | -0.03036370316099435 | 0.00045280823138617787 |
|
||
|
|
| 0.069 | -0.03046322299658464 | 0.00045512734443032383 |
|
||
|
|
| 0.070 | -0.03035119702465893 | 0.0004486259793506022 |
|
||
|
|
| 0.071 | -0.030419039108779976 | 0.00044817401080980614 |
|
||
|
|
| 0.073 | -0.030395213559428674 | 0.0004398158499293913 |
|
||
|
|
| 0.074 | -0.030341524748297603 | 0.00043307016376981794 |
|
||
|
|
| 0.075 | -0.030283854097569864 | 0.00042836583969847286 |
|
||
|
|
| 0.076 | -0.030253742572353238 | 0.00042354346970364465 |
|
||
|
|
| 0.077 | -0.03027487341006264 | 0.00042009345507324294 |
|
||
|
|
| 0.078 | -0.0302785611097896 | 0.000416736445723873 |
|
||
|
|
| 0.080 | -0.030281274099255278 | 0.0004120406856983387 |
|
||
|
|
| 0.081 | -0.030290494100580056 | 0.00040908692765803266 |
|
||
|
|
| 0.082 | -0.030266893434727403 | 0.0004028018039494786 |
|
||
|
|
| 0.083 | -0.030218347929600587 | 0.0003980635385584676 |
|
||
|
|
| 0.085 | -0.030211381844881494 | 0.0003925339697622152 |
|
||
|
|
| 0.086 | -0.03017150141441146 | 0.00038838228641229313 |
|
||
|
|
| 0.087 | -0.030291812317871827 | 0.0003813236293705212 |
|
||
|
|
| 0.088 | -0.03036709412699521 | 0.00037996636281608693 |
|
||
|
|
| 0.089 | -0.030373880408704056 | 0.00037560712293775744 |
|
||
|
|
| 0.091 | -0.030350177812443428 | 0.0003720575164884457 |
|
||
|
|
| 0.092 | -0.03039761574920972 | 0.0003708143976083477 |
|
||
|
|
| 0.093 | -0.030393689061324412 | 0.0003680000113594057 |
|
||
|
|
| 0.094 | -0.030422938001869772 | 0.00036615246750459 |
|
||
|
|
| 0.095 | -0.030403519598244076 | 0.00036306145436255764 |
|
||
|
|
| 0.096 | -0.030372434859504083 | 0.0003592451269566279 |
|
||
|
|
| 0.098 | -0.03042907201231523 | 0.0003585900840137507 |
|
||
|
|
| 0.099 | -0.03047975612038179 | 0.0003583197208192352 |
|
||
|
|
| 0.100 | -0.030471112401891765 | 0.0003555786225227624 |
|
||
|
|
| 0.101 | -0.03043905824709334 | 0.0003528144664398024 |
|
||
|
|
| 0.102 | -0.030478758561294655 | 0.00035116811688065225 |
|
||
|
|
| 0.103 | -0.030414108061452134 | 0.0003478379830471161 |
|
||
|
|
| 0.105 | -0.030376183345412592 | 0.00034484121606776153 |
|
||
|
|
| 0.106 | -0.030380072599887526 | 0.0003424579946640505 |
|
||
|
|
| 0.107 | -0.030387583043484854 | 0.00034024031802088996 |
|
||
|
|
| 0.108 | -0.030374165523760457 | 0.000338044280965926 |
|
||
|
|
| 0.110 | -0.03033849374729628 | 0.0003345066245276828 |
|
||
|
|
| 0.111 | -0.03031727568567442 | 0.00033052853662265654 |
|
||
|
|
| 0.112 | -0.030281967826368623 | 0.00032835256029365855 |
|
||
|
|
| 0.113 | -0.030265615547090625 | 0.00032541475802995727 |
|
||
|
|
| 0.115 | -0.03026128193460788 | 0.0003224163021125531 |
|
||
|
|
| 0.116 | -0.03024607304019136 | 0.00031972980916718203 |
|
||
|
|
| 0.117 | -0.03026073495328826 | 0.00031499577065609947 |
|
||
|
|
| 0.118 | -0.030264954328951987 | 0.0003132423667434477 |
|
||
|
|
| 0.119 | -0.03026289333742615 | 0.00031130745336599094 |
|
||
|
|
| 0.120 | -0.030239630655707395 | 0.00030908035669914504 |
|
||
|
|
| 0.121 | -0.030203261923097146 | 0.0003061335983241776 |
|
||
|
|
| 0.123 | -0.030231088082779283 | 0.0003049587459237616 |
|
||
|
|
| 0.124 | -0.0301730313875267 | 0.000302370517010408 |
|
||
|
|
| 0.125 | -0.030202128014130414 | 0.00029943670500927897 |
|
||
|
|
| 0.126 | -0.030201066947482796 | 0.0002977742191085441 |
|
||
|
|
| 0.128 | -0.030188591868682564 | 0.0002968017991007076 |
|
||
|
|
| 0.129 | -0.030144215932881073 | 0.00029421439605051367 |
|
||
|
|
| 0.130 | -0.03018152969570565 | 0.0002945417297584062 |
|
||
|
|
| 0.131 | -0.030151259521389383 | 0.00028932786786329504 |
|
||
|
|
| 0.132 | -0.03016450051716881 | 0.0002871074159703193 |
|
||
|
|
| 0.133 | -0.030181448983663456 | 0.0002865425972303796 |
|
||
|
|
| 0.135 | -0.030216273138280916 | 0.00028528209181156853 |
|
||
|
|
| 0.136 | -0.030199968626720503 | 0.00028344547928226357 |
|
||
|
|
| 0.137 | -0.03023700286436646 | 0.0002825077893557387 |
|
||
|
|
| 0.138 | -0.030247039925638375 | 0.00028090496168322763 |
|
||
|
|
| 0.139 | -0.030162271861245007 | 0.0002738852550863887 |
|
||
|
|
| 0.140 | -0.030122989681895636 | 0.00027167922190168874 |
|
||
|
|
| 0.141 | -0.030134372467299327 | 0.0002709623098598168 |
|
||
|
|
| 0.143 | -0.03009900538432069 | 0.0002686160040496558 |
|
||
|
|
| 0.144 | -0.030104817136945974 | 0.0002670161498611978 |
|
||
|
|
| 0.145 | -0.03010273925619643 | 0.0002652067452667331 |
|
||
|
|
| 0.146 | -0.03016523992656411 | 0.0002657065615534412 |
|
||
|
|
| 0.147 | -0.030152339781916723 | 0.00026429659274772327 |
|
||
|
|
| 0.149 | -0.03024206341983937 | 0.00026314361970561996 |
|
||
|
|
| 0.150 | -0.030251041086898616 | 0.0002616324774368503 |
|
||
|
|
| 0.151 | -0.03025428715031608 | 0.00025996418879560806 |
|
||
|
|
| 0.152 | -0.030236131124096156 | 0.00025822305799472797 |
|
||
|
|
| 0.153 | -0.03020472235330434 | 0.00025601153096578696 |
|
||
|
|
| 0.155 | -0.03021052502499859 | 0.00025393969531851024 |
|
||
|
|
| 0.156 | -0.030205840596079156 | 0.00025245921447642394 |
|
||
|
|
| 0.157 | -0.030189212489828428 | 0.00025086507253774997 |
|
||
|
|
| 0.158 | -0.03016856465436066 | 0.0002493797170808302 |
|
||
|
|
| 0.160 | -0.03017077252464674 | 0.00024826142272371855 |
|
||
|
|
| 0.161 | -0.030179440380813403 | 0.00024715940312143564 |
|
||
|
|
| 0.162 | -0.03017421152202646 | 0.0002459467210308922 |
|
||
|
|
| 0.163 | -0.03021588473929045 | 0.000244533542649064 |
|
||
|
|
| 0.165 | -0.03019969814884073 | 0.00024312163433322476 |
|
||
|
|
| 0.166 | -0.030182431291430823 | 0.000241566612532491 |
|
||
|
|
| 0.167 | -0.030166372702147552 | 0.00024012970477529813 |
|
||
|
|
| 0.168 | -0.030167324192878413 | 0.00023831741434575136 |
|
||
|
|
| 0.169 | -0.030188007750374248 | 0.00023700790923796895 |
|
||
|
|
| 0.170 | -0.03016658130189743 | 0.00023581321732665228 |
|
||
|
|
| 0.171 | -0.030167313931836377 | 0.0002342929913485219 |
|
||
|
|
| 0.173 | -0.030162246540474277 | 0.00023415781118600666 |
|
||
|
|
| 0.174 | -0.030175515504466413 | 0.00023315517828239484 |
|
||
|
|
| 0.175 | -0.030189390713570383 | 0.00023256552253274665 |
|
||
|
|
| 0.176 | -0.030190884632317724 | 0.0002319059741678459 |
|
||
|
|
| 0.177 | -0.030206993469326898 | 0.00023136301138234518 |
|
||
|
|
| 0.178 | -0.03023492859736461 | 0.00023097018486762993 |
|
||
|
|
| 0.179 | -0.03023831938167204 | 0.00022957836072401704 |
|
||
|
|
| 0.180 | -0.03024489933095384 | 0.00022835028505019408 |
|
||
|
|
| 0.182 | -0.030224676992683885 | 0.00022695445375434762 |
|
||
|
|
| 0.183 | -0.030230048575579947 | 0.00022627751043832235 |
|
||
|
|
| 0.184 | -0.030263132732766488 | 0.00022464786433213155 |
|
||
|
|
| 0.185 | -0.03023963860198528 | 0.00022338386655867352 |
|
||
|
|
| 0.186 | -0.03022487618027306 | 0.00022254698029167922 |
|
||
|
|
| 0.187 | -0.03022979657204305 | 0.0002217019852122815 |
|
||
|
|
| 0.189 | -0.03021735319477277 | 0.00022067147008575323 |
|
||
|
|
| 0.190 | -0.030241922654610794 | 0.0002202961176514565 |
|
||
|
|
| 0.191 | -0.03023681639725889 | 0.00021921659157412307 |
|
||
|
|
| 0.192 | -0.030241180359839026 | 0.0002172537127060832 |
|
||
|
|
| 0.193 | -0.030278985445591787 | 0.0002164931612457535 |
|
||
|
|
| 0.194 | -0.0302788256782817 | 0.00021560627893732405 |
|
||
|
|
| 0.196 | -0.030279784650915537 | 0.00021487165743497446 |
|
||
|
|
| 0.197 | -0.03028055746694189 | 0.0002138988361614016 |
|
||
|
|
| 0.198 | -0.030290229580351036 | 0.0002131666606221079 |
|
||
|
|
| 0.199 | -0.030294548917311023 | 0.00021226540029090218 |
|
||
|
|
| 0.200 | -0.030303457424882607 | 0.0002095215441786332 |
|
||
|
|
| 0.201 | -0.030303138557863693 | 0.00020873413209768877 |
|
||
|
|
| 0.202 | -0.030289753696823837 | 0.0002076113972099128 |
|
||
|
|
| 0.204 | -0.030290971287446206 | 0.00020667567733688569 |
|
||
|
|
| 0.205 | -0.03027296050018466 | 0.0002059141325145798 |
|
||
|
|
| 0.206 | -0.03025424279985809 | 0.0002047722719490207 |
|
||
|
|
| 0.207 | -0.03028286778773851 | 0.00020440334657071855 |
|
||
|
|
| 0.208 | -0.030266001433572068 | 0.00020160439032623553 |
|
||
|
|
| 0.209 | -0.030284733845724953 | 0.0002014157986686664 |
|
||
|
|
| 0.210 | -0.03025884701720464 | 0.00020033586458304418 |
|
||
|
|
| 0.211 | -0.030246715220208702 | 0.00019963483650434137 |
|
||
|
|
| 0.213 | -0.030239118794403014 | 0.0001988244731310209 |
|
||
|
|
| 0.214 | -0.030221792219556884 | 0.00019773254538100075 |
|
||
|
|
| 0.215 | -0.03021877538562136 | 0.00019683307800529948 |
|
||
|
|
| 0.216 | -0.030260064746390695 | 0.00019497073331051684 |
|
||
|
|
| 0.217 | -0.030250296900292073 | 0.0001941233772043744 |
|
||
|
|
| 0.219 | -0.03023132549864826 | 0.00019337966678921128 |
|
||
|
|
| 0.220 | -0.03024622513697771 | 0.00019271219087325722 |
|
||
|
|
| 0.221 | -0.030249304064692 | 0.00019223921917964538 |
|
||
|
|
| 0.222 | -0.03024150274025897 | 0.00019141060223654932 |
|
||
|
|
| 0.223 | -0.030216225116226163 | 0.00019012377320775655 |
|
||
|
|
| 0.225 | -0.03021327770246388 | 0.00018890809396165196 |
|
||
|
|
| 0.226 | -0.030236133414685364 | 0.00018820408274914706 |
|
||
|
|
| 0.227 | -0.030215112830770982 | 0.00018396680359866516 |
|
||
|
|
| 0.228 | -0.030206390677198026 | 0.00018323203127174788 |
|
||
|
|
| 0.229 | -0.030197548563893617 | 0.0001826354689151217 |
|
||
|
|
| 0.230 | -0.03019872827733519 | 0.00018221826272274362 |
|
||
|
|
| 0.231 | -0.030215655343314905 | 0.00018164929965094323 |
|
||
|
|
| 0.233 | -0.030208999547148528 | 0.00018099769455358597 |
|
||
|
|
| 0.234 | -0.030194511024504496 | 0.00017977379833222906 |
|
||
|
|
| 0.235 | -0.030179442596690753 | 0.00017914537021458373 |
|
||
|
|
| 0.236 | -0.030198505327008567 | 0.0001789769841347495 |
|
||
|
|
| 0.238 | -0.030207049127088027 | 0.0001785334404204488 |
|
||
|
|
| 0.239 | -0.030162208889488475 | 0.0001748691065269009 |
|
||
|
|
| 0.240 | -0.03016396036130469 | 0.00017445737433617687 |
|
||
|
|
| 0.241 | -0.03016001700538517 | 0.00017379631312257029 |
|
||
|
|
| 0.242 | -0.030143043098552806 | 0.00017291101892605496 |
|
||
|
|
| 0.243 | -0.03016291366340033 | 0.0001727819306050647 |
|
||
|
|
| 0.244 | -0.030144774508961244 | 0.0001718982017312619 |
|
||
|
|
| 0.245 | -0.030130414024441467 | 0.0001712374325898313 |
|
||
|
|
| 0.246 | -0.030136676415843167 | 0.0001706190640916128 |
|
||
|
|
| 0.248 | -0.030127991104109093 | 0.0001700215734974377 |
|
||
|
|
| 0.249 | -0.03013150009423925 | 0.00016958324825809464 |
|
||
|
|
| 0.250 | -0.030122378073331398 | 0.000168856210586286 |
|
||
|
|
| 0.251 | -0.030113742100194303 | 0.00016812147949544741 |
|
||
|
|
| 0.252 | -0.03012924089868142 | 0.00016786121568009436 |
|
||
|
|
| 0.254 | -0.030146447993174015 | 0.000167533717914116 |
|
||
|
|
| 0.255 | -0.030147785564731956 | 0.0001669685179110411 |
|
||
|
|
| 0.256 | -0.03018383017829398 | 0.0001643639929708569 |
|
||
|
|
| 0.257 | -0.030178791055018257 | 0.00016389282161191997 |
|
||
|
|
| 0.258 | -0.0301585480945779 | 0.000163299088940956 |
|
||
|
|
| 0.259 | -0.030173542326490048 | 0.00016323398612893173 |
|
||
|
|
| 0.260 | -0.03017195387638503 | 0.0001624887078637698 |
|
||
|
|
| 0.261 | -0.030156831101025718 | 0.00016163654196098216 |
|
||
|
|
| 0.262 | -0.030180126473471465 | 0.0001621539790307714 |
|
||
|
|
| 0.264 | -0.03017374700473386 | 0.00016208239528386851 |
|
||
|
|
| 0.265 | -0.0301648960749561 | 0.00016156220868288496 |
|
||
|
|
| 0.266 | -0.030165559964630335 | 0.00016110660647507226 |
|
||
|
|
| 0.267 | -0.030157084507167732 | 0.00016055924039633555 |
|
||
|
|
| 0.268 | -0.03014293859347883 | 0.00015997792695251673 |
|
||
|
|
| 0.269 | -0.030150314078245165 | 0.00015951168717631798 |
|
||
|
|
| 0.270 | -0.030144852482260565 | 0.00015914329768741255 |
|
||
|
|
| 0.272 | -0.0301380096727924 | 0.00015863402782531952 |
|
||
|
|
| 0.273 | -0.030156752098041376 | 0.00015844755979735496 |
|
||
|
|
| 0.274 | -0.030152688720100518 | 0.00015780486335557577 |
|
||
|
|
| 0.275 | -0.030182535593031627 | 0.0001577260295510871 |
|
||
|
|
| 0.276 | -0.03019093055575363 | 0.00015711568615270515 |
|
||
|
|
| 0.277 | -0.030198463065172952 | 0.00015694816652177783 |
|
||
|
|
| 0.279 | -0.030189427064561694 | 0.00015640902551159128 |
|
||
|
|
| 0.280 | -0.03017924250978586 | 0.000155909124726949 |
|
||
|
|
| 0.281 | -0.030190228486226926 | 0.00015600691624539882 |
|
||
|
|
| 0.282 | -0.030175312391856987 | 0.00015524746955944895 |
|
||
|
|
| 0.283 | -0.030181587311547527 | 0.00015480930898028244 |
|
||
|
|
| 0.284 | -0.03022730414370028 | 0.00014999198314160543 |
|
||
|
|
| 0.285 | -0.030231329825668896 | 0.00014968339729545018 |
|
||
|
|
| 0.286 | -0.030241338940508393 | 0.00014943112711398397 |
|
||
|
|
| 0.287 | -0.030234176584292054 | 0.00014895232220042516 |
|
||
|
|
| 0.288 | -0.030217187739762886 | 0.0001482623809276025 |
|
||
|
|
| 0.290 | -0.03021469195077088 | 0.0001478122721551163 |
|
||
|
|
| 0.291 | -0.03020089237491391 | 0.0001473115133642694 |
|
||
|
|
| 0.292 | -0.030198514197720155 | 0.00014727716906216343 |
|
||
|
|
| 0.293 | -0.03021045882007699 | 0.00014745845799644228 |
|
||
|
|
| 0.294 | -0.030206873759940904 | 0.00014691940701693932 |
|
||
|
|
| 0.295 | -0.030213550287573488 | 0.00014663205765245435 |
|
||
|
|
| 0.296 | -0.030227145647710958 | 0.00014705642874607744 |
|
||
|
|
| 0.297 | -0.030221936473135674 | 0.00014651723870739714 |
|
||
|
|
| 0.299 | -0.03023642398184183 | 0.00014636882209140184 |
|
||
|
|
| 0.300 | -0.03023159657439026 | 0.0001459432433534434 |
|
||
|
|
| 0.301 | -0.030231414529449222 | 0.00014535681765527183 |
|
||
|
|
| 0.302 | -0.03022425444881557 | 0.00014473344329202448 |
|
||
|
|
| 0.303 | -0.030212527609404034 | 0.0001440995489525596 |
|
||
|
|
| 0.304 | -0.030202149296584074 | 0.0001436218672811035 |
|
||
|
|
| 0.305 | -0.030227980085984842 | 0.00014366914890733419 |
|
||
|
|
| 0.306 | -0.030240992569447667 | 0.00014363013256830172 |
|
||
|
|
| 0.308 | -0.030255160107319864 | 0.0001441417884499547 |
|
||
|
|
| 0.309 | -0.03025808060527944 | 0.00014372148675748523 |
|
||
|
|
| 0.310 | -0.03023701364698798 | 0.00014323255166797755 |
|
||
|
|
| 0.311 | -0.030211805215563832 | 0.00014248406989909914 |
|
||
|
|
| 0.312 | -0.03019974054139765 | 0.0001418620454313015 |
|
||
|
|
| 0.313 | -0.030207526585472003 | 0.0001414672471358507 |
|
||
|
|
| 0.314 | -0.03021141053827778 | 0.00014136708039539966 |
|
||
|
|
| 0.315 | -0.03021255377036568 | 0.00014088201176065796 |
|
||
|
|
| 0.316 | -0.03021255249303323 | 0.0001307548003419295 |
|
||
|
|
| 0.317 | -0.030211399905291193 | 0.00013045304135147595 |
|
||
|
|
| 0.318 | -0.030206857624029998 | 0.00013001088521866964 |
|
||
|
|
| 0.319 | -0.03020295803831982 | 0.0001298685595195587 |
|
||
|
|
| 0.320 | -0.030205097646380935 | 0.00012960129359521023 |
|
||
|
|
| 0.321 | -0.030195306496211428 | 0.00012911078303712902 |
|
||
|
|
| 0.322 | -0.030182852436179325 | 0.00012869657516315685 |
|
||
|
|
| 0.323 | -0.030173367437463548 | 0.0001282905434695911 |
|
||
|
|
| 0.324 | -0.03017492065398333 | 0.00012794583358317918 |
|
||
|
|
| 0.326 | -0.030183091401241917 | 0.00012780454766417036 |
|
||
|
|
| 0.327 | -0.030194208267314938 | 0.00012762297377334213 |
|
||
|
|
| 0.328 | -0.030187388953353083 | 0.00012752612870274362 |
|
||
|
|
| 0.329 | -0.030196847636086658 | 0.0001271971858987585 |
|
||
|
|
| 0.330 | -0.030209457200412026 | 0.00012702905851823422 |
|
||
|
|
| 0.331 | -0.03020510804684087 | 0.00012638490139520495 |
|
||
|
|
| 0.332 | -0.0302155749717654 | 0.0001260951807546494 |
|
||
|
|
| 0.333 | -0.03020888963293395 | 0.00012558685065823188 |
|
||
|
|
| 0.335 | -0.030212861432126294 | 0.00012517711063383862 |
|
||
|
|
| 0.336 | -0.030218645063558633 | 0.00012493979091472493 |
|
||
|
|
| 0.337 | -0.03021734034582633 | 0.0001244303786946794 |
|
||
|
|
| 0.338 | -0.030210164347785454 | 0.00012389647327914823 |
|
||
|
|
| 0.339 | -0.03021173346729929 | 0.0001236432054422193 |
|
||
|
|
| 0.340 | -0.03022142444072626 | 0.00012329714126530747 |
|
||
|
|
| 0.342 | -0.0302182786970817 | 0.00012302925569615674 |
|
||
|
|
| 0.343 | -0.03025249563238802 | 0.000116102893444789 |
|
||
|
|
| 0.344 | -0.030246188046672964 | 0.00011562415905898448 |
|
||
|
|
| 0.345 | -0.03025402553593766 | 0.00011541055314835417 |
|
||
|
|
| 0.346 | -0.030242944084073367 | 0.00011506921332368408 |
|
||
|
|
| 0.347 | -0.0302439937336341 | 0.000114654094233196 |
|
||
|
|
| 0.348 | -0.030240839428878938 | 0.00011424631418414542 |
|
||
|
|
| 0.349 | -0.030232988091692753 | 0.00011381853418663948 |
|
||
|
|
| 0.350 | -0.030235255704035888 | 0.0001134595241087937 |
|
||
|
|
| 0.351 | -0.030236012695766465 | 0.00011296548588785335 |
|
||
|
|
| 0.353 | -0.030236797906099545 | 0.00011266270840069856 |
|
||
|
|
| 0.354 | -0.030222549407783496 | 0.0001122689334150333 |
|
||
|
|
| 0.355 | -0.030226117163621294 | 0.00011199282359407626 |
|
||
|
|
| 0.356 | -0.030229226095926917 | 0.00011165878688887204 |
|
||
|
|
| 0.357 | -0.030236423116782395 | 0.0001115280066867675 |
|
||
|
|
| 0.358 | -0.030223604247503616 | 0.0001111166997299611 |
|
||
|
|
| 0.359 | -0.03022679199004865 | 0.00011084193629081845 |
|
||
|
|
| 0.360 | -0.030218750924982926 | 0.00011062044093377905 |
|
||
|
|
| 0.361 | -0.030223765219307468 | 0.00011053855908500424 |
|
||
|
|
| 0.362 | -0.030223935267109807 | 0.00011030632388626519 |
|
||
|
|
| 0.364 | -0.03022107157175523 | 0.00011000691710964592 |
|
||
|
|
| 0.365 | -0.030307996295707865 | 0.00010577526473447432 |
|
||
|
|
| 0.366 | -0.030301090833407675 | 0.00010543809299027404 |
|
||
|
|
| 0.367 | -0.03029701424123366 | 0.00010519285291506215 |
|
||
|
|
| 0.368 | -0.0303000194150655 | 0.00010504430771075349 |
|
||
|
|
| 0.369 | -0.03031704708279894 | 0.00010476644010388276 |
|
||
|
|
| 0.370 | -0.03031173148440057 | 0.00010445886052468444 |
|
||
|
|
| 0.371 | -0.03030655061589709 | 0.00010417614526691918 |
|
||
|
|
| 0.372 | -0.030309136162143653 | 0.00010366177810271511 |
|
||
|
|
| 0.373 | -0.030304018955961444 | 0.00010328917842889174 |
|
||
|
|
| 0.374 | -0.030303155173016995 | 0.00010308562400319684 |
|
||
|
|
| 0.375 | -0.030291655898880068 | 0.00010274203621432329 |
|
||
|
|
| 0.376 | -0.030292858619633458 | 0.00010249869871759918 |
|
||
|
|
| 0.378 | -0.030287871215916834 | 0.0001021249341935875 |
|
||
|
|
| 0.379 | -0.030290576123932524 | 0.00010190671604052448 |
|
||
|
|
| 0.380 | -0.030291154468553946 | 0.00010144171516033379 |
|
||
|
|
| 0.381 | -0.030268587862299814 | 9.788159012639539e-05 |
|
||
|
|
| 0.382 | -0.030265223944264855 | 9.760960674665501e-05 |
|
||
|
|
| 0.383 | -0.03027154981451507 | 9.736557856782803e-05 |
|
||
|
|
| 0.384 | -0.030256981365246773 | 9.691831774111473e-05 |
|
||
|
|
| 0.385 | -0.030258721519929865 | 9.673405037988327e-05 |
|
||
|
|
| 0.386 | -0.030253411902529496 | 9.642446172507393e-05 |
|
||
|
|
| 0.388 | -0.03026043126414689 | 9.622364230238188e-05 |
|
||
|
|
| 0.389 | -0.030260269084943135 | 9.610757591114056e-05 |
|
||
|
|
| 0.390 | -0.030262756440367328 | 9.589510037437753e-05 |
|
||
|
|
| 0.391 | -0.03025880032329654 | 9.563260644200474e-05 |
|
||
|
|
| 0.392 | -0.030263918032719238 | 9.541057824977499e-05 |
|
||
|
|
| 0.393 | -0.03027174275378878 | 9.526507358357282e-05 |
|
||
|
|
| 0.394 | -0.030282056020500516 | 9.507997913652377e-05 |
|
||
|
|
| 0.395 | -0.030284978620794132 | 9.491655079858722e-05 |
|
||
|
|
| 0.396 | -0.030252909692295132 | 9.188281985808253e-05 |
|
||
|
|
| 0.398 | -0.0302524798353516 | 9.17478275044038e-05 |
|
||
|
|
| 0.399 | -0.030250725071873992 | 9.152682308097773e-05 |
|
||
|
|
| 0.400 | -0.030247954393936433 | 9.118828166924447e-05 |
|
||
|
|
| 0.401 | -0.030242777223530058 | 9.099844661842802e-05 |
|
||
|
|
| 0.402 | -0.03024046865287997 | 9.081643699161324e-05 |
|
||
|
|
| 0.403 | -0.03023236306170332 | 9.051606873039719e-05 |
|
||
|
|
| 0.404 | -0.030242211312927054 | 9.034451359355575e-05 |
|
||
|
|
| 0.405 | -0.030242073947365774 | 9.012288711055548e-05 |
|
||
|
|
| 0.406 | -0.03025010537845812 | 8.987569455532863e-05 |
|
||
|
|
| 0.407 | -0.030254266477429625 | 8.960609580498827e-05 |
|
||
|
|
| 0.409 | -0.030255801066289806 | 8.939597993987762e-05 |
|
||
|
|
| 0.410 | -0.030259121913381086 | 8.934307269391068e-05 |
|
||
|
|
| 0.411 | -0.030238084039796054 | 8.652313205519298e-05 |
|
||
|
|
| 0.412 | -0.03024686397746102 | 8.636575320641273e-05 |
|
||
|
|
| 0.413 | -0.0302431961359985 | 8.612011895045026e-05 |
|
||
|
|
| 0.414 | -0.030245786415138712 | 8.62328053352219e-05 |
|
||
|
|
| 0.415 | -0.030246441999981465 | 8.601278591733423e-05 |
|
||
|
|
| 0.416 | -0.03025728813917967 | 8.593379404331697e-05 |
|
||
|
|
| 0.418 | -0.03026214328482222 | 8.576028317407474e-05 |
|
||
|
|
| 0.419 | -0.03025434994434819 | 8.551416616061959e-05 |
|
||
|
|
| 0.420 | -0.030252886789500534 | 8.542536141690993e-05 |
|
||
|
|
| 0.421 | -0.030238037182503244 | 8.506866973305915e-05 |
|
||
|
|
| 0.422 | -0.030242395353338582 | 8.492864799197992e-05 |
|
||
|
|
| 0.423 | -0.030238529498456557 | 8.276265804036854e-05 |
|
||
|
|
| 0.424 | -0.030237721340955266 | 8.255483069202291e-05 |
|
||
|
|
| 0.425 | -0.030230295978005806 | 8.232964603439833e-05 |
|
||
|
|
| 0.427 | -0.03022004358300051 | 8.200387299942977e-05 |
|
||
|
|
| 0.428 | -0.03021925418178173 | 8.175398980698944e-05 |
|
||
|
|
| 0.429 | -0.030230434050261625 | 8.162248276204552e-05 |
|
||
|
|
| 0.430 | -0.030233272528672604 | 8.150341237712906e-05 |
|
||
|
|
| 0.431 | -0.03023757358665423 | 8.127792478755102e-05 |
|
||
|
|
| 0.432 | -0.030238292006186718 | 8.113495692804483e-05 |
|
||
|
|
| 0.433 | -0.030237236804824326 | 8.097698131311943e-05 |
|
||
|
|
| 0.434 | -0.030234358157452436 | 8.084497945719822e-05 |
|
||
|
|
| 0.435 | -0.03024167857239386 | 8.080555231922444e-05 |
|
||
|
|
| 0.436 | -0.030246879191525917 | 8.069256476409715e-05 |
|
||
|
|
| 0.437 | -0.030240276175334705 | 7.844113695276012e-05 |
|
||
|
|
| 0.438 | -0.030245590486073393 | 7.833983094684324e-05 |
|
||
|
|
| 0.439 | -0.030239776394515104 | 7.810770880576394e-05 |
|
||
|
|
| 0.440 | -0.030241148908553263 | 7.80116368102816e-05 |
|
||
|
|
| 0.442 | -0.030238012104650817 | 7.779782357959406e-05 |
|
||
|
|
| 0.443 | -0.030236197339668678 | 7.766617414252996e-05 |
|
||
|
|
| 0.444 | -0.030231429798556378 | 7.741842224152493e-05 |
|
||
|
|
| 0.445 | -0.03023289841093356 | 7.729429605877017e-05 |
|
||
|
|
| 0.446 | -0.030233831142600212 | 7.707419535301358e-05 |
|
||
|
|
| 0.447 | -0.030232416710669854 | 7.689889613105812e-05 |
|
||
|
|
| 0.448 | -0.03023161789577099 | 7.671888066370957e-05 |
|
||
|
|
| 0.449 | -0.030228310340013474 | 7.648864918634893e-05 |
|
||
|
|
| 0.450 | -0.030215500452379605 | 7.404238741178736e-05 |
|
||
|
|
| 0.451 | -0.030218436223499436 | 7.40561112217062e-05 |
|
||
|
|
| 0.452 | -0.030212661972213027 | 7.388554585637914e-05 |
|
||
|
|
| 0.454 | -0.030207021121291318 | 7.363176772110834e-05 |
|
||
|
|
| 0.455 | -0.030208354483568928 | 7.348647600558375e-05 |
|
||
|
|
| 0.456 | -0.030208524833871084 | 7.33658227315427e-05 |
|
||
|
|
| 0.457 | -0.03020909395117142 | 7.319416222954354e-05 |
|
||
|
|
| 0.458 | -0.03020829698222229 | 7.300882112653343e-05 |
|
||
|
|
| 0.459 | -0.030212259234000578 | 7.287822018219002e-05 |
|
||
|
|
| 0.460 | -0.030213082081060025 | 7.271241845837856e-05 |
|
||
|
|
| 0.461 | -0.030214085772521555 | 7.260094546406492e-05 |
|
||
|
|
| 0.463 | -0.030211617265963504 | 7.246459497489412e-05 |
|
||
|
|
| 0.464 | -0.03021955004011953 | 7.256767704403924e-05 |
|
||
|
|
| 0.465 | -0.0302390087252287 | 6.996996820681005e-05 |
|
||
|
|
| 0.466 | -0.030242016746091907 | 6.974196130281056e-05 |
|
||
|
|
| 0.467 | -0.03024663275494411 | 6.968215825493337e-05 |
|
||
|
|
| 0.468 | -0.030243469539820107 | 6.944912804516207e-05 |
|
||
|
|
| 0.469 | -0.030246115330909033 | 6.927733493942335e-05 |
|
||
|
|
| 0.470 | -0.030257190253232397 | 6.925543979701798e-05 |
|
||
|
|
| 0.471 | -0.030256864645996775 | 6.918200025883373e-05 |
|
||
|
|
| 0.472 | -0.030262582847597093 | 6.902795370225129e-05 |
|
||
|
|
| 0.473 | -0.03026611600467917 | 6.901020221369187e-05 |
|
||
|
|
| 0.474 | -0.03026752501004005 | 6.879692203870954e-05 |
|
||
|
|
| 0.475 | -0.0302684877336457 | 6.870128921658924e-05 |
|
||
|
|
| 0.476 | -0.030275958542166585 | 6.867662926089139e-05 |
|
||
|
|
| 0.477 | -0.03027690542013753 | 6.598827509687435e-05 |
|
||
|
|
| 0.478 | -0.030271585513504496 | 6.573153419589605e-05 |
|
||
|
|
| 0.479 | -0.030269473490420508 | 6.54842717685492e-05 |
|
||
|
|
| 0.481 | -0.030263193320513932 | 6.523594146077975e-05 |
|
||
|
|
| 0.482 | -0.03026128492995539 | 6.511946457106812e-05 |
|
||
|
|
| 0.483 | -0.030267360564562175 | 6.499609690355288e-05 |
|
||
|
|
| 0.484 | -0.030277002357270186 | 6.497972940869031e-05 |
|
||
|
|
| 0.485 | -0.030275418319741395 | 6.477047466268256e-05 |
|
||
|
|
| 0.486 | -0.030272034703982403 | 6.462776703739836e-05 |
|
||
|
|
| 0.487 | -0.030273322044524077 | 6.44613114276734e-05 |
|
||
|
|
| 0.488 | -0.030268707487235494 | 6.430331517994273e-05 |
|
||
|
|
| 0.489 | -0.030265496654493913 | 6.406720746714765e-05 |
|
||
|
|
| 0.490 | -0.03026738748063984 | 6.384841488661432e-05 |
|
||
|
|
| 0.491 | -0.030249052489747685 | 6.158544620641291e-05 |
|
||
|
|
| 0.492 | -0.03024343036246711 | 6.139436977796045e-05 |
|
||
|
|
| 0.493 | -0.03024672625764209 | 6.135931975023479e-05 |
|
||
|
|
| 0.495 | -0.03024939823071697 | 6.12108183151895e-05 |
|
||
|
|
| 0.496 | -0.0302493520386656 | 6.0981008295204236e-05 |
|
||
|
|
| 0.497 | -0.03025154105694361 | 6.077149326056545e-05 |
|
||
|
|
| 0.498 | -0.030262409710778652 | 6.0801477634808443e-05 |
|
||
|
|
| 0.499 | -0.030263821062167358 | 6.059254534998176e-05 |
|
||
|
|
| 0.500 | -0.030265586804659746 | 6.045526016006556e-05 |
|
||
|
|
| 0.501 | -0.03026113420142007 | 6.026938358517139e-05 |
|
||
|
|
| 0.502 | -0.030260492628971458 | 6.015097666458267e-05 |
|
||
|
|
| 0.503 | -0.030260396076445314 | 6.000139614189941e-05 |
|
||
|
|
| 0.504 | -0.030245078718221238 | 5.774787428649438e-05 |
|
||
|
|
| 0.505 | -0.030241720963916703 | 5.757304028906004e-05 |
|
||
|
|
| 0.506 | -0.030239475076179242 | 5.743378444444606e-05 |
|
||
|
|
| 0.507 | -0.030236167219463476 | 5.722034398851296e-05 |
|
||
|
|
| 0.508 | -0.03023520661253354 | 5.705164422078765e-05 |
|
||
|
|
| 0.509 | -0.03023527999929336 | 5.693143269820564e-05 |
|
||
|
|
| 0.510 | -0.03024263149538035 | 5.71038546307127e-05 |
|
||
|
|
| 0.511 | -0.03024269421728948 | 5.695548432727741e-05 |
|
||
|
|
| 0.512 | -0.030249342911054557 | 5.699440692127109e-05 |
|
||
|
|
| 0.514 | -0.03024422651152926 | 5.683681317796475e-05 |
|
||
|
|
| 0.515 | -0.03024710981686498 | 5.6788928011111274e-05 |
|
||
|
|
| 0.516 | -0.030247309513920528 | 5.6648405070242835e-05 |
|
||
|
|
| 0.517 | -0.030244578472890464 | 5.6493588746135336e-05 |
|
||
|
|
| 0.518 | -0.030241097393485857 | 5.634850287578737e-05 |
|
||
|
|
| 0.519 | -0.03024699526246156 | 5.627448378122523e-05 |
|
||
|
|
| 0.520 | -0.0302447767192355 | 5.611777884688447e-05 |
|
||
|
|
| 0.521 | -0.030245573658991692 | 5.599883031801371e-05 |
|
||
|
|
| 0.522 | -0.03023917139881751 | 5.395650025739518e-05 |
|
||
|
|
| 0.523 | -0.030237046196869035 | 5.3738715737005165e-05 |
|
||
|
|
| 0.524 | -0.030236282182775003 | 5.374310687261813e-05 |
|
||
|
|
| 0.525 | -0.03023534234880417 | 5.3531120731086776e-05 |
|
||
|
|
| 0.526 | -0.03023882428484529 | 5.339553096715181e-05 |
|
||
|
|
| 0.527 | -0.030242463905864755 | 5.3349332983962506e-05 |
|
||
|
|
| 0.528 | -0.030239936527214066 | 5.324286757521579e-05 |
|
||
|
|
| 0.529 | -0.030238063287929617 | 5.307002634061349e-05 |
|
||
|
|
| 0.531 | -0.03024379804418989 | 5.3007749677079884e-05 |
|
||
|
|
| 0.532 | -0.03024069358079351 | 5.287558132555512e-05 |
|
||
|
|
| 0.533 | -0.03023935751505341 | 5.278427228009112e-05 |
|
||
|
|
| 0.534 | -0.030236655335592832 | 5.2558835604298714e-05 |
|
||
|
|
| 0.535 | -0.03023505440830389 | 5.234097801146172e-05 |
|
||
|
|
| 0.536 | -0.030235381109348206 | 5.221285654546061e-05 |
|
||
|
|
| 0.537 | -0.030237182948415455 | 5.201184971183076e-05 |
|
||
|
|
| 0.538 | -0.03023450414835428 | 5.183410465473662e-05 |
|
||
|
|
| 0.539 | -0.030242156592550248 | 4.981177304280791e-05 |
|
||
|
|
| 0.540 | -0.030241987182139836 | 4.968344169186149e-05 |
|
||
|
|
| 0.541 | -0.03024239211377916 | 4.9563936465339274e-05 |
|
||
|
|
| 0.542 | -0.030238146791009845 | 4.939965657098451e-05 |
|
||
|
|
| 0.543 | -0.030237468681985846 | 4.926299379534381e-05 |
|
||
|
|
| 0.544 | -0.030234234596005466 | 4.9095019922295344e-05 |
|
||
|
|
| 0.545 | -0.030234633398825393 | 4.900731451707135e-05 |
|
||
|
|
| 0.546 | -0.03022887133036958 | 4.884732273145624e-05 |
|
||
|
|
| 0.547 | -0.030223971407356595 | 4.869509620493148e-05 |
|
||
|
|
| 0.548 | -0.03022596906818322 | 4.8483368205342535e-05 |
|
||
|
|
| 0.549 | -0.030229851074254178 | 4.8465694051718344e-05 |
|
||
|
|
| 0.550 | -0.03023052753432793 | 4.837172796469439e-05 |
|
||
|
|
| 0.551 | -0.030231860419417132 | 4.8402363852974126e-05 |
|
||
|
|
| 0.552 | -0.030230603702131105 | 4.832196813655961e-05 |
|
||
|
|
| 0.554 | -0.030228143223262637 | 4.817114462857889e-05 |
|
||
|
|
| 0.555 | -0.03022888565729552 | 4.806719002738514e-05 |
|
||
|
|
| 0.556 | -0.030227230354078847 | 4.794179954339225e-05 |
|
||
|
|
| 0.557 | -0.030227554766472854 | 4.781891939527064e-05 |
|
||
|
|
| 0.558 | -0.030223594403612972 | 4.7655588488064964e-05 |
|
||
|
|
| 0.559 | -0.030220751308041575 | 4.7483224553376564e-05 |
|
||
|
|
| 0.560 | -0.030221951969992795 | 4.736265194774253e-05 |
|
||
|
|
| 0.561 | -0.030224870692773097 | 4.724456632869356e-05 |
|
||
|
|
| 0.562 | -0.03022587351906441 | 4.710224540403323e-05 |
|
||
|
|
| 0.563 | -0.030225873061808267 | 4.706383053580141e-05 |
|
||
|
|
| 0.564 | -0.030224484243577255 | 4.702466561637981e-05 |
|
||
|
|
| 0.565 | -0.030227383780899418 | 4.5154420363025884e-05 |
|
||
|
|
| 0.566 | -0.030229031973339433 | 4.512497521451319e-05 |
|
||
|
|
| 0.567 | -0.030230321866684482 | 4.506841577595616e-05 |
|
||
|
|
| 0.568 | -0.030231368549053034 | 4.5013131023782485e-05 |
|
||
|
|
| 0.569 | -0.03023159581631793 | 4.490181578121201e-05 |
|
||
|
|
| 0.570 | -0.030230358040232042 | 4.475620369292945e-05 |
|
||
|
|
| 0.572 | -0.03023278584917944 | 4.465814121413595e-05 |
|
||
|
|
| 0.573 | -0.030234966436149358 | 4.457060517938563e-05 |
|
||
|
|
| 0.574 | -0.03023556158035857 | 4.443706320880743e-05 |
|
||
|
|
| 0.575 | -0.03023537185087002 | 4.436242763321488e-05 |
|
||
|
|
| 0.576 | -0.03023429180689715 | 4.4229205865794504e-05 |
|
||
|
|
| 0.577 | -0.03023753277734729 | 4.4156946690275877e-05 |
|
||
|
|
| 0.578 | -0.0302346358521137 | 4.4042885653172866e-05 |
|
||
|
|
| 0.579 | -0.030233451777600343 | 4.393400875574511e-05 |
|
||
|
|
| 0.580 | -0.030231135726249046 | 4.378968295766572e-05 |
|
||
|
|
| 0.581 | -0.030233651380793553 | 4.371351060304603e-05 |
|
||
|
|
| 0.582 | -0.030234085126452807 | 4.359556000886207e-05 |
|
||
|
|
| 0.583 | -0.030237796181941293 | 4.353220543418201e-05 |
|
||
|
|
| 0.584 | -0.030240539064183225 | 4.3444064650492445e-05 |
|
||
|
|
| 0.585 | -0.030240522729019 | 4.330763094799096e-05 |
|
||
|
|
| 0.586 | -0.030234825056804207 | 4.310919309156733e-05 |
|
||
|
|
| 0.587 | -0.030233949276890083 | 4.307868375513781e-05 |
|
||
|
|
| 0.588 | -0.030232425810806113 | 4.293508527570124e-05 |
|
||
|
|
| 0.589 | -0.030229805605842375 | 4.275425054658915e-05 |
|
||
|
|
| 0.591 | -0.030228433891103055 | 4.266760291832013e-05 |
|
||
|
|
| 0.592 | -0.03022531652420249 | 4.253181674514312e-05 |
|
||
|
|
| 0.593 | -0.030220544424634056 | 4.237612625934703e-05 |
|
||
|
|
| 0.594 | -0.03021977963436942 | 4.227616591310263e-05 |
|
||
|
|
| 0.595 | -0.030223097244940877 | 4.2185166476881505e-05 |
|
||
|
|
| 0.596 | -0.030226206258826903 | 4.2105763786272196e-05 |
|
||
|
|
| 0.597 | -0.030226134851819922 | 4.199347268363539e-05 |
|
||
|
|
| 0.598 | -0.030226180474693547 | 4.198233773445098e-05 |
|
||
|
|
| 0.599 | -0.030228245792525348 | 4.18885031473547e-05 |
|
||
|
|
| 0.600 | -0.03023343398621293 | 4.193009619497782e-05 |
|
||
|
|
| 0.601 | -0.030240360870499833 | 4.196851419019209e-05 |
|
||
|
|
| 0.602 | -0.030237970752599166 | 4.187678664258639e-05 |
|
||
|
|
| 0.603 | -0.03023559948774956 | 4.177784461307105e-05 |
|
||
|
|
| 0.604 | -0.03023747512164668 | 4.1731812208798804e-05 |
|
||
|
|
| 0.605 | -0.0302435550490668 | 3.675948166087071e-05 |
|
||
|
|
| 0.606 | -0.03024259787410379 | 3.6697032613079945e-05 |
|
||
|
|
| 0.607 | -0.030241708009338973 | 3.6585587423592695e-05 |
|
||
|
|
| 0.608 | -0.030238868430050275 | 3.645840053145511e-05 |
|
||
|
|
| 0.609 | -0.03023488475913262 | 3.6325619195240066e-05 |
|
||
|
|
| 0.610 | -0.03023395990851992 | 3.623877866978436e-05 |
|
||
|
|
| 0.611 | -0.030230752498699852 | 3.611547109820284e-05 |
|
||
|
|
| 0.612 | -0.030231325913664595 | 3.604133936436221e-05 |
|
||
|
|
| 0.614 | -0.030229478069279964 | 3.592634470958299e-05 |
|
||
|
|
| 0.615 | -0.03022717862342734 | 3.583330258526218e-05 |
|
||
|
|
| 0.616 | -0.030228177720940854 | 3.575897221796725e-05 |
|
||
|
|
| 0.617 | -0.03022931858841476 | 3.574164997854752e-05 |
|
||
|
|
| 0.618 | -0.0302274965520836 | 3.561459495188874e-05 |
|
||
|
|
| 0.619 | -0.030225181261287117 | 3.547996259682874e-05 |
|
||
|
|
| 0.620 | -0.03022593810175915 | 3.5410376296073506e-05 |
|
||
|
|
| 0.621 | -0.030226351687818488 | 3.5330973168667276e-05 |
|
||
|
|
| 0.622 | -0.030226279158545047 | 3.522919026408014e-05 |
|
||
|
|
| 0.623 | -0.03022728257693585 | 3.513432958497694e-05 |
|
||
|
|
| 0.624 | -0.030230812166314805 | 3.5246110543520295e-05 |
|
||
|
|
| 0.625 | -0.030235194514829443 | 3.526061700607181e-05 |
|
||
|
|
| 0.626 | -0.03023431548924608 | 3.51808149266069e-05 |
|
||
|
|
| 0.627 | -0.030234268974220567 | 3.5128166397780184e-05 |
|
||
|
|
| 0.628 | -0.03023698632000348 | 3.501979828758015e-05 |
|
||
|
|
| 0.629 | -0.03023663500972203 | 3.497045471983281e-05 |
|
||
|
|
| 0.630 | -0.030237116804816444 | 3.4877404890698116e-05 |
|
||
|
|
| 0.631 | -0.030236443227956173 | 3.4771723517080506e-05 |
|
||
|
|
| 0.632 | -0.03023677915753838 | 3.472070962197964e-05 |
|
||
|
|
| 0.633 | -0.030237490975041432 | 3.469718851433263e-05 |
|
||
|
|
| 0.634 | -0.030242491332712652 | 3.4724128690498065e-05 |
|
||
|
|
| 0.635 | -0.03024323075145804 | 3.46929210397177e-05 |
|
||
|
|
| 0.637 | -0.030240958091987815 | 3.462102602229787e-05 |
|
||
|
|
| 0.638 | -0.030238156410842668 | 3.452241017868781e-05 |
|
||
|
|
| 0.639 | -0.03024093195237845 | 3.4430549648523514e-05 |
|
||
|
|
| 0.640 | -0.030238545893466057 | 3.434825345424113e-05 |
|
||
|
|
| 0.641 | -0.030240214163767706 | 3.434921769365708e-05 |
|
||
|
|
| 0.642 | -0.030237619656796815 | 3.424467156089476e-05 |
|
||
|
|
| 0.643 | -0.03023721490221421 | 3.4163593990071686e-05 |
|
||
|
|
| 0.644 | -0.030236971164564856 | 3.414171537494105e-05 |
|
||
|
|
| 0.645 | -0.03024082498095758 | 3.416785511437638e-05 |
|
||
|
|
| 0.646 | -0.030242758321326765 | 3.4109002223394905e-05 |
|
||
|
|
| 0.647 | -0.030243693401009176 | 3.401843646651073e-05 |
|
||
|
|
| 0.648 | -0.030241152596466276 | 3.390509595213374e-05 |
|
||
|
|
| 0.649 | -0.030242434070172353 | 3.385242090268525e-05 |
|
||
|
|
| 0.650 | -0.030245820226836098 | 3.378999610728875e-05 |
|
||
|
|
| 0.651 | -0.030244578366301324 | 3.369584865449411e-05 |
|
||
|
|
| 0.652 | -0.030242727060858732 | 3.3602963067123636e-05 |
|
||
|
|
| 0.653 | -0.030241283636514057 | 3.355694936048375e-05 |
|
||
|
|
| 0.654 | -0.0302392430678056 | 3.34643660744251e-05 |
|
||
|
|
| 0.655 | -0.030238351954776765 | 3.339474274960784e-05 |
|
||
|
|
| 0.656 | -0.03023694962080247 | 3.328053431906797e-05 |
|
||
|
|
| 0.657 | -0.0302369580809593 | 3.319919278806304e-05 |
|
||
|
|
| 0.658 | -0.030235405667479908 | 3.311584736739687e-05 |
|
||
|
|
| 0.659 | -0.03023775634303248 | 3.318018245970266e-05 |
|
||
|
|
| 0.660 | -0.030236167241036116 | 3.3093992218551e-05 |
|
||
|
|
| 0.662 | -0.03023760722925479 | 3.3033634751715626e-05 |
|
||
|
|
| 0.663 | -0.03024026776278356 | 3.30775113723048e-05 |
|
||
|
|
| 0.664 | -0.030238903992114333 | 3.2978868219117546e-05 |
|
||
|
|
| 0.665 | -0.030218357961177635 | 2.692606730790822e-05 |
|
||
|
|
| 0.666 | -0.030216916447010175 | 2.6839667073765487e-05 |
|
||
|
|
| 0.667 | -0.03021963604062971 | 2.686756353097088e-05 |
|
||
|
|
| 0.668 | -0.03021989359937707 | 2.6796279784136545e-05 |
|
||
|
|
| 0.669 | -0.0302194832789498 | 2.670828053483753e-05 |
|
||
|
|
| 0.670 | -0.030219482172801404 | 2.6626895331106945e-05 |
|
||
|
|
| 0.671 | -0.03021847292768825 | 2.6586575423554887e-05 |
|
||
|
|
| 0.672 | -0.030218696762531486 | 2.6549557044939787e-05 |
|
||
|
|
| 0.673 | -0.030216321087615287 | 2.6469328364898315e-05 |
|
||
|
|
| 0.674 | -0.030214480644424974 | 2.6399392453791005e-05 |
|
||
|
|
| 0.675 | -0.030215659927622037 | 2.6406246972377473e-05 |
|
||
|
|
| 0.676 | -0.030216039418150778 | 2.6312055248461305e-05 |
|
||
|
|
| 0.677 | -0.030218332325157544 | 2.629128754016415e-05 |
|
||
|
|
| 0.678 | -0.030219902070079983 | 2.6246810661638114e-05 |
|
||
|
|
| 0.679 | -0.030219242443941325 | 2.617207660432433e-05 |
|
||
|
|
| 0.680 | -0.03021672456497728 | 2.6077578913577156e-05 |
|
||
|
|
| 0.681 | -0.030214266611930524 | 2.5966015956137936e-05 |
|
||
|
|
| 0.682 | -0.03021162101027532 | 2.5882553301456983e-05 |
|
||
|
|
| 0.683 | -0.030211578683157412 | 2.583095793761359e-05 |
|
||
|
|
| 0.684 | -0.030210017420457348 | 2.5742956253209556e-05 |
|
||
|
|
| 0.685 | -0.03020931283690354 | 2.5670641726609243e-05 |
|
||
|
|
| 0.686 | -0.030209438985146733 | 2.559602224243402e-05 |
|
||
|
|
| 0.687 | -0.03020913794866004 | 2.5565265927385926e-05 |
|
||
|
|
| 0.688 | -0.030208375464707327 | 2.5471925276752184e-05 |
|
||
|
|
| 0.689 | -0.03020909899982289 | 2.5439098621989103e-05 |
|
||
|
|
| 0.690 | -0.03021061623233627 | 2.5416959015333084e-05 |
|
||
|
|
| 0.691 | -0.030209618366298433 | 2.5344841669069333e-05 |
|
||
|
|
| 0.692 | -0.03021097711869678 | 2.5330739993124004e-05 |
|
||
|
|
| 0.693 | -0.030208246193779018 | 2.5246860699743592e-05 |
|
||
|
|
| 0.694 | -0.03020669705654555 | 2.5153299726389722e-05 |
|
||
|
|
| 0.696 | -0.03020830494240303 | 2.5096575225133383e-05 |
|
||
|
|
| 0.697 | -0.030208142701307884 | 2.5023285969850177e-05 |
|
||
|
|
| 0.698 | -0.030209018991598058 | 2.4973090915900726e-05 |
|
||
|
|
| 0.699 | -0.030209572999611432 | 2.4898566422185496e-05 |
|
||
|
|
| 0.700 | -0.030207048938544583 | 2.4817946859578008e-05 |
|
||
|
|
| 0.701 | -0.030207388550310535 | 2.479592182672284e-05 |
|
||
|
|
| 0.702 | -0.03021060656050054 | 2.4777632405448497e-05 |
|
||
|
|
| 0.703 | -0.030209294238614143 | 2.4686470385092396e-05 |
|
||
|
|
| 0.704 | -0.030211746166858136 | 2.4702776952406476e-05 |
|
||
|
|
| 0.705 | -0.030214376801849525 | 2.467362266091271e-05 |
|
||
|
|
| 0.706 | -0.0302124383195512 | 2.4587440765398555e-05 |
|
||
|
|
| 0.707 | -0.030211934848703076 | 2.4535793964115276e-05 |
|
||
|
|
| 0.708 | -0.03021199722948173 | 2.446237478510165e-05 |
|
||
|
|
| 0.709 | -0.030214016653727978 | 2.4395347496839568e-05 |
|
||
|
|
| 0.710 | -0.030214205667939642 | 2.4328334675794685e-05 |
|
||
|
|
| 0.711 | -0.030216426886074472 | 2.4274894707874976e-05 |
|
||
|
|
| 0.712 | -0.030214862021117363 | 2.4194595727400487e-05 |
|
||
|
|
| 0.713 | -0.030212501233963733 | 2.4103443404776423e-05 |
|
||
|
|
| 0.714 | -0.030213942268093333 | 2.40437158883643e-05 |
|
||
|
|
| 0.715 | -0.03021222583872122 | 2.395749790641796e-05 |
|
||
|
|
| 0.716 | -0.030214946405361553 | 2.4055850776519824e-05 |
|
||
|
|
| 0.717 | -0.030217107257312647 | 2.4052677299919904e-05 |
|
||
|
|
| 0.718 | -0.030216016417794367 | 2.3973470262513967e-05 |
|
||
|
|
| 0.719 | -0.03021293168516915 | 2.390034860774629e-05 |
|
||
|
|
| 0.720 | -0.030212966829417178 | 2.3855534964418146e-05 |
|
||
|
|
| 0.721 | -0.0302118999778988 | 2.379474103544072e-05 |
|
||
|
|
| 0.722 | -0.030210205782311886 | 2.372985872603536e-05 |
|
||
|
|
| 0.723 | -0.03020970952241794 | 2.36783077593505e-05 |
|
||
|
|
| 0.724 | -0.030209730030916173 | 2.3605923343041063e-05 |
|
||
|
|
| 0.725 | -0.030210753999707934 | 2.3575999531073818e-05 |
|
||
|
|
| 0.726 | -0.030209244031517316 | 2.3497501138737576e-05 |
|
||
|
|
| 0.727 | -0.030208081916939026 | 2.341191611065945e-05 |
|
||
|
|
| 0.728 | -0.030206978455247873 | 2.3357621167997807e-05 |
|
||
|
|
| 0.729 | -0.03020526365234185 | 2.3262636081928728e-05 |
|
||
|
|
| 0.730 | -0.030204790165848237 | 2.3194613540136233e-05 |
|
||
|
|
| 0.731 | -0.030230234095460495 | 1.6724129295843063e-05 |
|
||
|
|
| 0.732 | -0.030232218540615266 | 1.68022369777236e-05 |
|
||
|
|
| 0.733 | -0.03023177158410597 | 1.6757266588021168e-05 |
|
||
|
|
| 0.734 | -0.030230973658447884 | 1.672134591515245e-05 |
|
||
|
|
| 0.735 | -0.030229548383976446 | 1.6652027472237707e-05 |
|
||
|
|
| 0.736 | -0.030228336047285486 | 1.659016279464154e-05 |
|
||
|
|
| 0.737 | -0.03022771942257852 | 1.653012510011394e-05 |
|
||
|
|
| 0.738 | -0.03022704286870281 | 1.6476039631367513e-05 |
|
||
|
|
| 0.739 | -0.03022809022816064 | 1.644299483130123e-05 |
|
||
|
|
| 0.740 | -0.03022814285973882 | 1.6410795860154076e-05 |
|
||
|
|
| 0.742 | -0.030228638122727435 | 1.636592649095813e-05 |
|
||
|
|
| 0.743 | -0.030228520499521457 | 1.6346810706810127e-05 |
|
||
|
|
| 0.744 | -0.030227426986658864 | 1.6295048472019136e-05 |
|
||
|
|
| 0.745 | -0.030228181273557347 | 1.627902011888257e-05 |
|
||
|
|
| 0.746 | -0.030229289594817407 | 1.625658416268233e-05 |
|
||
|
|
| 0.747 | -0.030229057035388175 | 1.624337981868662e-05 |
|
||
|
|
| 0.748 | -0.030229156179766972 | 1.619960850315325e-05 |
|
||
|
|
| 0.749 | -0.030229642766985282 | 1.6162916967362198e-05 |
|
||
|
|
| 0.750 | -0.030230209952063963 | 1.6156039332010053e-05 |
|
||
|
|
| 0.751 | -0.030229018532568163 | 1.609795326869262e-05 |
|
||
|
|
| 0.752 | -0.030228727917110402 | 1.6047110830558985e-05 |
|
||
|
|
| 0.753 | -0.0302293747847511 | 1.6000060878775222e-05 |
|
||
|
|
| 0.754 | -0.030229286365852693 | 1.5956340762367567e-05 |
|
||
|
|
| 0.755 | -0.030228210288308986 | 1.589605569458787e-05 |
|
||
|
|
| 0.756 | -0.03022806418452228 | 1.584573862800185e-05 |
|
||
|
|
| 0.757 | -0.030229383083411495 | 1.5833675618049e-05 |
|
||
|
|
| 0.758 | -0.030228999155612904 | 1.5791981303514143e-05 |
|
||
|
|
| 0.759 | -0.030228017296285527 | 1.5736406033634564e-05 |
|
||
|
|
| 0.760 | -0.030230546456656078 | 1.5775113610544624e-05 |
|
||
|
|
| 0.761 | -0.030232087957127816 | 1.5784955646808188e-05 |
|
||
|
|
| 0.762 | -0.030233182690752335 | 1.5739277502956198e-05 |
|
||
|
|
| 0.763 | -0.030233312525182413 | 1.5676905548588646e-05 |
|
||
|
|
| 0.764 | -0.03023313328682124 | 1.5654445894316105e-05 |
|
||
|
|
| 0.765 | -0.030235205027577844 | 1.573360746504268e-05 |
|
||
|
|
| 0.766 | -0.03023464727765013 | 1.5719695759783032e-05 |
|
||
|
|
| 0.767 | -0.03023293606904699 | 1.5670460983034406e-05 |
|
||
|
|
| 0.768 | -0.030230968085898084 | 1.561596070279173e-05 |
|
||
|
|
| 0.769 | -0.030229236306274252 | 1.5559562970707193e-05 |
|
||
|
|
| 0.770 | -0.030229177812854904 | 1.5516439743965666e-05 |
|
||
|
|
| 0.771 | -0.030231665752856664 | 1.5570608039681828e-05 |
|
||
|
|
| 0.772 | -0.030231302678420464 | 1.5524439190581956e-05 |
|
||
|
|
| 0.773 | -0.03023050070909305 | 1.5476744798579983e-05 |
|
||
|
|
| 0.774 | -0.030231129833030456 | 1.5506441709216533e-05 |
|
||
|
|
| 0.775 | -0.03023124021483201 | 1.547410494526466e-05 |
|
||
|
|
| 0.776 | -0.03023077119440113 | 1.542515637848024e-05 |
|
||
|
|
| 0.777 | -0.030229757124587447 | 1.5371671016339047e-05 |
|
||
|
|
| 0.778 | -0.030228863360484522 | 1.5311025006404482e-05 |
|
||
|
|
| 0.779 | -0.030229514640140624 | 1.5269838896766552e-05 |
|
||
|
|
| 0.780 | -0.03022702795817321 | 1.5204383110982937e-05 |
|
||
|
|
| 0.781 | -0.03022725287928772 | 1.5201013312389215e-05 |
|
||
|
|
| 0.782 | -0.03022648954604053 | 1.5148039094525775e-05 |
|
||
|
|
| 0.783 | -0.03022726456352859 | 1.5138339338194273e-05 |
|
||
|
|
| 0.784 | -0.030226313775411122 | 1.5097245597530697e-05 |
|
||
|
|
| 0.785 | -0.03022540749822869 | 1.5044102534917216e-05 |
|
||
|
|
| 0.786 | -0.030224291165486795 | 1.499366736944061e-05 |
|
||
|
|
| 0.787 | -0.030223191156926236 | 1.4947868467905148e-05 |
|
||
|
|
| 0.788 | -0.030222453064332303 | 1.4911025770625375e-05 |
|
||
|
|
| 0.789 | -0.03022182521040474 | 1.4855849250931893e-05 |
|
||
|
|
| 0.790 | -0.03022093329399444 | 1.48007432658905e-05 |
|
||
|
|
| 0.791 | -0.030221533787369623 | 1.4759941140637965e-05 |
|
||
|
|
| 0.793 | -0.03022101750204254 | 1.4709226831814448e-05 |
|
||
|
|
| 0.794 | -0.03022075742702106 | 1.4665674543052146e-05 |
|
||
|
|
| 0.795 | -0.030220155592592984 | 1.4610892373142858e-05 |
|
||
|
|
| 0.796 | -0.03021893996406051 | 1.4555004015488661e-05 |
|
||
|
|
| 0.797 | -0.03021810158936218 | 1.4500888820448206e-05 |
|
||
|
|
| 0.798 | -0.0302172057239775 | 1.4450765295872935e-05 |
|
||
|
|
| 0.799 | -0.030215758430726894 | 1.4391087688629144e-05 |
|
||
|
|
| 0.800 | -0.030215278573536068 | 1.4339537172849184e-05 |
|
||
|
|
| 0.801 | -0.030215270485309812 | 1.4311881794562437e-05 |
|
||
|
|
| 0.802 | -0.030213834796260518 | 1.4257867308084705e-05 |
|
||
|
|
| 0.803 | -0.030212522926053167 | 1.420345543373191e-05 |
|
||
|
|
| 0.804 | -0.030212710056877 | 1.4203583753118882e-05 |
|
||
|
|
| 0.805 | -0.030211061165614006 | 1.4152189844059102e-05 |
|
||
|
|
| 0.806 | -0.030212075938783736 | 1.4139016837808808e-05 |
|
||
|
|
| 0.807 | -0.030211638509420838 | 1.41252712638804e-05 |
|
||
|
|
| 0.808 | -0.03021126280187039 | 1.408087812579682e-05 |
|
||
|
|
| 0.809 | -0.030212074690722183 | 1.4072225138355538e-05 |
|
||
|
|
| 0.810 | -0.030210547216521843 | 1.4028808480823212e-05 |
|
||
|
|
| 0.811 | -0.030209590144848933 | 1.398646652618029e-05 |
|
||
|
|
| 0.812 | -0.030210444830242118 | 1.3968858353726501e-05 |
|
||
|
|
| 0.813 | -0.03021242043543164 | 1.3956884792445954e-05 |
|
||
|
|
| 0.814 | -0.030211213717798925 | 1.3901519913518457e-05 |
|
||
|
|
| 0.815 | -0.030209075869342076 | 8.716560647690737e-06 |
|
||
|
|
| 0.816 | -0.03020923720013561 | 8.70167422021467e-06 |
|
||
|
|
| 0.817 | -0.030210035296427965 | 8.680004126238991e-06 |
|
||
|
|
| 0.818 | -0.03020989612774896 | 8.661996469568901e-06 |
|
||
|
|
| 0.819 | -0.030209731708503253 | 8.632843346877264e-06 |
|
||
|
|
| 0.820 | -0.030209217455280813 | 8.593895076312568e-06 |
|
||
|
|
| 0.821 | -0.03020953735275985 | 8.57155815096469e-06 |
|
||
|
|
| 0.822 | -0.030209308545703476 | 8.546922632109312e-06 |
|
||
|
|
| 0.823 | -0.030209164049168034 | 8.513970760698565e-06 |
|
||
|
|
| 0.824 | -0.030211226716804634 | 8.547676305288208e-06 |
|
||
|
|
| 0.825 | -0.030210505274186568 | 8.5103286146217e-06 |
|
||
|
|
| 0.826 | -0.030210353297981607 | 8.4773722757964e-06 |
|
||
|
|
| 0.827 | -0.030210540746705556 | 8.456392029485402e-06 |
|
||
|
|
| 0.828 | -0.030210274058693157 | 8.42527659308951e-06 |
|
||
|
|
| 0.829 | -0.030210889275712968 | 8.442970687944252e-06 |
|
||
|
|
| 0.830 | -0.03021071673359091 | 8.412857551740456e-06 |
|
||
|
|
| 0.831 | -0.030210738578801466 | 8.38332388330666e-06 |
|
||
|
|
| 0.832 | -0.03021129780744254 | 8.369540700072376e-06 |
|
||
|
|
| 0.833 | -0.03021056396793647 | 8.341017193489866e-06 |
|
||
|
|
| 0.834 | -0.03021084240528144 | 8.321155420381514e-06 |
|
||
|
|
| 0.835 | -0.030211050359295794 | 8.305315285504526e-06 |
|
||
|
|
| 0.836 | -0.030211538790940098 | 8.310582065151081e-06 |
|
||
|
|
| 0.837 | -0.0302115670217229 | 8.291073113205239e-06 |
|
||
|
|
| 0.838 | -0.030211698081944793 | 8.281858730204025e-06 |
|
||
|
|
| 0.839 | -0.03021193880747203 | 8.256925188390013e-06 |
|
||
|
|
| 0.840 | -0.03021288668167633 | 8.269283773358232e-06 |
|
||
|
|
| 0.841 | -0.03021240078484219 | 8.238710403588462e-06 |
|
||
|
|
| 0.842 | -0.03021219686825392 | 8.212646774006097e-06 |
|
||
|
|
| 0.843 | -0.03021244806303063 | 8.190342605157954e-06 |
|
||
|
|
| 0.844 | -0.030212654922393143 | 8.162463610765535e-06 |
|
||
|
|
| 0.845 | -0.030213053065913858 | 8.138419336489519e-06 |
|
||
|
|
| 0.846 | -0.030213044359015773 | 8.11004180595196e-06 |
|
||
|
|
| 0.847 | -0.030213244276805364 | 8.098481751376493e-06 |
|
||
|
|
| 0.848 | -0.030212914230549053 | 8.069731197354463e-06 |
|
||
|
|
| 0.849 | -0.030212953716411677 | 8.043986969019347e-06 |
|
||
|
|
| 0.850 | -0.03021337904791928 | 8.052526081092125e-06 |
|
||
|
|
| 0.851 | -0.03021253619709572 | 8.019288359006694e-06 |
|
||
|
|
| 0.852 | -0.03021216948387092 | 7.992129530728743e-06 |
|
||
|
|
| 0.853 | -0.030211891511483624 | 7.960756929300705e-06 |
|
||
|
|
| 0.854 | -0.03021142179201084 | 7.929445023496794e-06 |
|
||
|
|
| 0.855 | -0.030211836368956625 | 7.909213798763553e-06 |
|
||
|
|
| 0.856 | -0.03021157505453853 | 7.879422529059699e-06 |
|
||
|
|
| 0.857 | -0.03021193164627511 | 7.85791751968503e-06 |
|
||
|
|
| 0.858 | -0.03021132442692887 | 7.83470242959927e-06 |
|
||
|
|
| 0.859 | -0.030211287149203982 | 7.813621931912011e-06 |
|
||
|
|
| 0.860 | -0.030211584071993525 | 7.80397160335191e-06 |
|
||
|
|
| 0.861 | -0.030211285278577468 | 7.77654482554094e-06 |
|
||
|
|
| 0.862 | -0.03021070343028317 | 7.745932597042503e-06 |
|
||
|
|
| 0.863 | -0.030211016980507457 | 7.744047226813484e-06 |
|
||
|
|
| 0.864 | -0.03021071484125383 | 7.716390287305682e-06 |
|
||
|
|
| 0.865 | -0.030211632585633637 | 7.705545160475695e-06 |
|
||
|
|
| 0.866 | -0.030211663711614573 | 7.682790041511805e-06 |
|
||
|
|
| 0.867 | -0.030211254671414292 | 7.65550693394998e-06 |
|
||
|
|
| 0.868 | -0.03021092567597769 | 7.626054483899228e-06 |
|
||
|
|
| 0.869 | -0.030210264176316608 | 7.599758782715608e-06 |
|
||
|
|
| 0.870 | -0.03021000909210467 | 7.571923607063591e-06 |
|
||
|
|
| 0.872 | -0.030209337376001313 | 7.545823488032606e-06 |
|
||
|
|
| 0.873 | -0.030209832543496615 | 7.53232886321725e-06 |
|
||
|
|
| 0.874 | -0.030210172562503072 | 7.5195359229938765e-06 |
|
||
|
|
| 0.875 | -0.030209880607499167 | 7.491189136978581e-06 |
|
||
|
|
| 0.876 | -0.03021015086278947 | 7.4684975729141745e-06 |
|
||
|
|
| 0.877 | -0.03021062663656375 | 7.447351195738599e-06 |
|
||
|
|
| 0.878 | -0.030210761567348005 | 7.421476379596416e-06 |
|
||
|
|
| 0.879 | -0.030211788583739314 | 7.408919410352043e-06 |
|
||
|
|
| 0.880 | -0.030212088640987327 | 7.386235194380184e-06 |
|
||
|
|
| 0.881 | -0.030211786771356528 | 7.358734158329978e-06 |
|
||
|
|
| 0.882 | -0.03021107271687905 | 7.332152942587671e-06 |
|
||
|
|
| 0.883 | -0.030210820700011933 | 7.309760714878662e-06 |
|
||
|
|
| 0.884 | -0.03021032528245062 | 7.287552042071234e-06 |
|
||
|
|
| 0.885 | -0.030210667617637382 | 7.272619550731226e-06 |
|
||
|
|
| 0.886 | -0.030210534702831755 | 7.250939416238533e-06 |
|
||
|
|
| 0.887 | -0.030210946730824674 | 7.2793252349112675e-06 |
|
||
|
|
| 0.888 | -0.030211252139993497 | 7.2648090326639045e-06 |
|
||
|
|
| 0.889 | -0.030210665082162854 | 7.240579121463229e-06 |
|
||
|
|
| 0.890 | -0.03021087774424671 | 7.221960125950946e-06 |
|
||
|
|
| 0.891 | -0.030211452716676957 | 7.211951374554893e-06 |
|
||
|
|
| 0.892 | -0.030210694858355754 | 7.184074515170302e-06 |
|
||
|
|
| 0.893 | -0.030210083062529838 | 7.158333262367399e-06 |
|
||
|
|
| 0.894 | -0.030210977834800413 | 7.151539847082595e-06 |
|
||
|
|
| 0.895 | -0.030210669641171445 | 7.12454694261228e-06 |
|
||
|
|
| 0.896 | -0.030211331051111158 | 7.128299400843476e-06 |
|
||
|
|
| 0.897 | -0.03021120935321755 | 7.104054172134005e-06 |
|
||
|
|
| 0.898 | -0.03021140956618183 | 7.079676713170904e-06 |
|
||
|
|
| 0.899 | -0.03021129189126742 | 7.062917562447002e-06 |
|
||
|
|
| 0.900 | -0.0302117660429539 | 7.048190506182905e-06 |
|
||
|
|
| 0.901 | -0.030212107465792854 | 7.035624120166649e-06 |
|
||
|
|
| 0.902 | -0.030212355366550418 | 7.019206498291099e-06 |
|
||
|
|
| 0.903 | -0.03021337302594268 | 7.017319386632158e-06 |
|
||
|
|
| 0.904 | -0.03021369810945497 | 7.001908048869648e-06 |
|
||
|
|
| 0.905 | -0.030213185303807757 | 6.9751250094704174e-06 |
|
||
|
|
| 0.906 | -0.03021451380662918 | 7.03340512194063e-06 |
|
||
|
|
| 0.907 | -0.030213729788559407 | 7.003593200684789e-06 |
|
||
|
|
| 0.908 | -0.030213722778432706 | 6.98776083870591e-06 |
|
||
|
|
| 0.909 | -0.030213117850751096 | 6.962538580572595e-06 |
|
||
|
|
| 0.910 | -0.030213237683233737 | 6.939545272611981e-06 |
|
||
|
|
| 0.911 | -0.03021314737188534 | 6.918589578781604e-06 |
|
||
|
|
| 0.912 | -0.030213018975091734 | 6.893923822089388e-06 |
|
||
|
|
| 0.913 | -0.03021330245351052 | 6.892247712272672e-06 |
|
||
|
|
| 0.914 | -0.03021311587060586 | 6.866801502716889e-06 |
|
||
|
|
| 0.915 | -0.030212959227322575 | 6.84181437274924e-06 |
|
||
|
|
| 0.916 | -0.030212414092534588 | 6.816561394471185e-06 |
|
||
|
|
| 0.917 | -0.030212136360792487 | 6.7960736338012995e-06 |
|
||
|
|
| 0.918 | -0.030211732584037084 | 6.7747221438673855e-06 |
|
||
|
|
| 0.919 | -0.03021210585476781 | 6.7697727461243385e-06 |
|
||
|
|
| 0.920 | -0.0302116693858556 | 6.7435640414947464e-06 |
|
||
|
|
| 0.921 | -0.030211483225436563 | 6.722243439601207e-06 |
|
||
|
|
| 0.922 | -0.030211487960060443 | 6.697392227767628e-06 |
|
||
|
|
| 0.923 | -0.030211120762383147 | 6.675194193865902e-06 |
|
||
|
|
| 0.924 | -0.03021186881170036 | 6.663111583642154e-06 |
|
||
|
|
| 0.925 | -0.030211387204286975 | 6.639492381564352e-06 |
|
||
|
|
| 0.926 | -0.030211223994855024 | 6.616685809080732e-06 |
|
||
|
|
| 0.927 | -0.030211709678181403 | 6.609004532495233e-06 |
|
||
|
|
| 0.928 | -0.0302119772474608 | 6.588167128881656e-06 |
|
||
|
|
| 0.929 | -0.030211614701277516 | 6.564996041769278e-06 |
|
||
|
|
| 0.930 | -0.030212049809856197 | 6.547742505037693e-06 |
|
||
|
|
| 0.931 | -0.030211521488944102 | 6.528313624966542e-06 |
|
||
|
|
|
||
|
|
|
||
|
|
| System | (T) in mH | 1mH absolute error | 1% relative error |
|
||
|
|
|--------------+-----------+--------------------+-------------------|
|
||
|
|
| Water | -8.9892 | 0.1% | 6% |
|
||
|
|
| HBN | -30.2274 | 1.8% | 13% |
|
||
|
|
| UEG (14,147) | -37.8054 | 0.5% | 2% |
|
||
|
|
| UEG (38,341) | -138.2314 | x 2% | x 2% |
|
||
|
|
|
||
|
|
** Final plot
|
||
|
|
|
||
|
|
*** Water
|
||
|
|
#+begin_src gnuplot :var e_ref=e_ref :var data_semistoch=data_semistoch :var data_uniform=data_uniform :var data_importance=data_importance :results file :file convergence-h2o.png
|
||
|
|
reset
|
||
|
|
set grid
|
||
|
|
set style fill transparent solid 0.50 border
|
||
|
|
e_ref = e_ref + 0.
|
||
|
|
set ylabel "E_{(T)} (a.u.)"
|
||
|
|
set xlabel "Fraction of computed (a,b,c) triplets"
|
||
|
|
#set yrange [e_ref-.0005:e_ref+.0005]
|
||
|
|
plot data_uniform u ($1):($2+$3):($2-$3) w filledcurves ls 1 title "Uniform", \
|
||
|
|
data_uniform u ($1):($2) w l ls 1 title "", \
|
||
|
|
data_importance u ($1):($2+$3):($2-$3) w filledcurves ls 3 title "Importance sampling", \
|
||
|
|
data_importance u ($1):($2) w l ls 3 title "", \
|
||
|
|
data_semistoch u ($1):($2+$3):($2-$3) w filledcurves ls 4 title "Semi-stochastic", \
|
||
|
|
data_semistoch u ($1):($2) w l ls 4 title "", \
|
||
|
|
e_ref title "Exact" lc black
|
||
|
|
#+end_src
|
||
|
|
|
||
|
|
#+RESULTS:
|
||
|
|
[[file:convergence-h2o.png]]
|
||
|
|
|
||
|
|
#+begin_src gnuplot :var e_ref=e_ref :var data_semistoch=data_semistoch :var data_uniform=data_uniform :var data_importance=data_importance :results file :file error-h2o.png
|
||
|
|
reset
|
||
|
|
set grid
|
||
|
|
set log y
|
||
|
|
set style fill transparent solid 0.50 border
|
||
|
|
set ylabel "Error bar (a.u)"
|
||
|
|
set xlabel "Fraction of computed (a,b,c) triplets"
|
||
|
|
set format y "10^{%T}"
|
||
|
|
plot data_uniform u 1:3 w l ls 1 title "Uniform", \
|
||
|
|
data_importance u 1:3 w l ls 3 title "Importance sampling", \
|
||
|
|
data_semistoch u 1:3 w l ls 4 title "Semi-stochastic"
|
||
|
|
#+end_src
|
||
|
|
|
||
|
|
#+RESULTS:
|
||
|
|
[[file:error-h2o.png]]
|
||
|
|
|
||
|
|
*** 14 electrons
|
||
|
|
#+begin_src gnuplot :var e_ref=e_ref :var data_semistoch=data_semistoch :var data_uniform=data_uniform :var data_importance=data_importance :results file :file convergence-14.png
|
||
|
|
reset
|
||
|
|
set grid
|
||
|
|
set style fill transparent solid 0.50 border
|
||
|
|
e_ref = e_ref + 0.
|
||
|
|
set ylabel "E_{(T)} (a.u.)"
|
||
|
|
set xlabel "Fraction of computed (a,b,c) triplets"
|
||
|
|
#set yrange [e_ref-.0005:e_ref+.0005]
|
||
|
|
plot data_uniform u ($1):($2+$3):($2-$3) w filledcurves ls 1 title "Uniform", \
|
||
|
|
data_uniform u ($1):($2) w l ls 1 title "", \
|
||
|
|
data_importance u ($1):($2+$3):($2-$3) w filledcurves ls 3 title "Importance sampling", \
|
||
|
|
data_importance u ($1):($2) w l ls 3 title "", \
|
||
|
|
data_semistoch u ($1):($2+$3):($2-$3) w filledcurves ls 4 title "Semi-stochastic", \
|
||
|
|
data_semistoch u ($1):($2) w l ls 4 title "", \
|
||
|
|
e_ref title "Exact" lc black
|
||
|
|
#+end_src
|
||
|
|
|
||
|
|
#+RESULTS:
|
||
|
|
[[file:convergence-14.png]]
|
||
|
|
|
||
|
|
#+begin_src gnuplot :var e_ref=e_ref :var data_semistoch=data_semistoch :var data_uniform=data_uniform :var data_importance=data_importance :results file :file error-14.png
|
||
|
|
reset
|
||
|
|
set grid
|
||
|
|
set log y
|
||
|
|
set style fill transparent solid 0.50 border
|
||
|
|
set ylabel "Error bar (a.u)"
|
||
|
|
set xlabel "Fraction of computed (a,b,c) triplets"
|
||
|
|
set format y "10^{%T}"
|
||
|
|
plot data_uniform u 1:3 w l ls 1 title "Uniform", \
|
||
|
|
data_importance u 1:3 w l ls 3 title "Importance sampling", \
|
||
|
|
data_semistoch u 1:3 w l ls 4 title "Semi-stochastic"
|
||
|
|
#+end_src
|
||
|
|
|
||
|
|
#+RESULTS:
|
||
|
|
[[file:error-14.png]]
|
||
|
|
|
||
|
|
*** 38 electrons
|
||
|
|
#+begin_src gnuplot :var e_ref=e_ref :var data_semistoch=data_semistoch :var data_uniform=data_uniform :var data_importance=data_importance :results file :file convergence-38.png
|
||
|
|
reset
|
||
|
|
set grid
|
||
|
|
set style fill transparent solid 0.50 border
|
||
|
|
e_ref = e_ref + 0.
|
||
|
|
set ylabel "E_{(T)} (a.u.)"
|
||
|
|
set xlabel "Fraction of computed (a,b,c) triplets"
|
||
|
|
#set yrange [e_ref-.0005:e_ref+.0005]
|
||
|
|
plot data_uniform u ($1):($2+$3):($2-$3) w filledcurves ls 1 title "Uniform", \
|
||
|
|
data_uniform u ($1):($2) w l ls 1 title "", \
|
||
|
|
data_importance u ($1):($2+$3):($2-$3) w filledcurves ls 3 title "Importance sampling", \
|
||
|
|
data_importance u ($1):($2) w l ls 3 title "", \
|
||
|
|
data_semistoch u ($1):($2+$3):($2-$3) w filledcurves ls 4 title "Semi-stochastic", \
|
||
|
|
data_semistoch u ($1):($2) w l ls 4 title "", \
|
||
|
|
e_ref title "Exact" lc black
|
||
|
|
#+end_src
|
||
|
|
|
||
|
|
#+RESULTS:
|
||
|
|
[[file:convergence-38.png]]
|
||
|
|
|
||
|
|
#+begin_src gnuplot :var e_ref=e_ref :var data_semistoch=data_semistoch :var data_uniform=data_uniform :var data_importance=data_importance :results file :file error-38.png
|
||
|
|
reset
|
||
|
|
set grid
|
||
|
|
set log y
|
||
|
|
set style fill transparent solid 0.50 border
|
||
|
|
set ylabel "Error bar (a.u)"
|
||
|
|
set xlabel "Fraction of computed (a,b,c) triplets"
|
||
|
|
set format y "10^{%T}"
|
||
|
|
plot data_uniform u 1:3 w l ls 1 title "Uniform", \
|
||
|
|
data_importance u 1:3 w l ls 3 title "Importance sampling", \
|
||
|
|
data_semistoch u 1:3 w l ls 4 title "Semi-stochastic"
|
||
|
|
#+end_src
|
||
|
|
|
||
|
|
#+RESULTS:
|
||
|
|
[[file:error-38.png]]
|
||
|
|
|
||
|
|
*** HBN
|
||
|
|
#+begin_src gnuplot :var e_ref=e_ref :var data_semistoch=data_semistoch :var data_uniform=data_uniform :var data_importance=data_importance :results file :file convergence-hbn.png
|
||
|
|
reset
|
||
|
|
set grid
|
||
|
|
set style fill transparent solid 0.50 border
|
||
|
|
e_ref = e_ref + 0.
|
||
|
|
set ylabel "E_{(T)} (a.u.)"
|
||
|
|
set xlabel "Fraction of computed (a,b,c) triplets"
|
||
|
|
#set yrange [e_ref-.0005:e_ref+.0005]
|
||
|
|
plot data_uniform u ($1):($2+$3):($2-$3) w filledcurves ls 1 title "Uniform", \
|
||
|
|
data_uniform u ($1):($2) w l ls 1 title "", \
|
||
|
|
data_importance u ($1):($2+$3):($2-$3) w filledcurves ls 3 title "Importance sampling", \
|
||
|
|
data_importance u ($1):($2) w l ls 3 title "", \
|
||
|
|
data_semistoch u ($1):($2+$3):($2-$3) w filledcurves ls 4 title "Semi-stochastic", \
|
||
|
|
data_semistoch u ($1):($2) w l ls 4 title "", \
|
||
|
|
e_ref title "Exact" lc black
|
||
|
|
#+end_src
|
||
|
|
|
||
|
|
#+RESULTS:
|
||
|
|
[[file:convergence-hbn.png]]
|
||
|
|
|
||
|
|
#+begin_src gnuplot :var e_ref=e_ref :var data_semistoch=data_semistoch :var data_uniform=data_uniform :var data_importance=data_importance :results file :file error-hbn.png
|
||
|
|
reset
|
||
|
|
set grid
|
||
|
|
set log y
|
||
|
|
set style fill transparent solid 0.50 border
|
||
|
|
set ylabel "Error bar (a.u)"
|
||
|
|
set xlabel "Fraction of computed (a,b,c) triplets"
|
||
|
|
set format y "10^{%T}"
|
||
|
|
plot data_uniform u 1:3 w l ls 1 title "Uniform", \
|
||
|
|
data_importance u 1:3 w l ls 3 title "Importance sampling", \
|
||
|
|
data_semistoch u 1:3 w l ls 4 title "Semi-stochastic"
|
||
|
|
#+end_src
|
||
|
|
|
||
|
|
#+RESULTS:
|
||
|
|
[[file:error-hbn.png]]
|
||
|
|
|
||
|
|
* Appendix
|
||
|
|
|
||
|
|
** Fortran code
|
||
|
|
|
||
|
|
*** Naive expression
|
||
|
|
#+begin_src f90 :exports code
|
||
|
|
energy = 0d0
|
||
|
|
do a = 1, nV
|
||
|
|
do b = 1, nV
|
||
|
|
do c = 1, nV
|
||
|
|
do k = 1, nO
|
||
|
|
do j = 1, nO
|
||
|
|
do i = 1, nO
|
||
|
|
energy = energy + (4.d0 * W(i,j,k,a,b,c) + &
|
||
|
|
W(i,j,k,b,c,a) + &
|
||
|
|
W(i,j,k,c,a,b)) * &
|
||
|
|
(V(i,j,k,a,b,c) - V(i,j,k,c,b,a)) / &
|
||
|
|
(f_o(i) + f_o(j) + f_o(k) - f_v(a) - f_v(b) - f_v(c))
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
|
||
|
|
energy = energy / 3.d0
|
||
|
|
print*,"(T)", energy
|
||
|
|
#+end_src
|
||
|
|
|
||
|
|
|
||
|
|
*** Optimized functions
|
||
|
|
|
||
|
|
Here, we compute in the inner-most loop all possible permutations
|
||
|
|
of $(a,b,c)$ with $a \ne b \ne c$. In the second loop, we compute
|
||
|
|
the contributions where two indices are the same. When $a=b=c$, the
|
||
|
|
contribution is zero.
|
||
|
|
|
||
|
|
#+begin_src f90
|
||
|
|
e = 0d0
|
||
|
|
!$OMP DO SCHEDULE(dynamic)
|
||
|
|
do a = 1, nV
|
||
|
|
do b = a+1, nV
|
||
|
|
do c = b+1, nV
|
||
|
|
delta_abc = f_v(a) + f_v(b) + f_v(c)
|
||
|
|
call form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc,W_cba,W_bca,W_cab,W_bac,W_acb)
|
||
|
|
call form_v_abc(nO,nV,a,b,c,t1,X_oovv,W_abc,V_abc,W_cba,V_cba,W_bca,V_bca,W_cab,V_cab,W_bac,V_bac,W_acb,V_acb)
|
||
|
|
do k = 1, nO
|
||
|
|
do j = 1, nO
|
||
|
|
do i = 1, nO
|
||
|
|
delta = 1.d0 / (f_o(i) + f_o(j) + f_o(k) - delta_abc)
|
||
|
|
e = e + delta * ( &
|
||
|
|
(4d0 * (W_abc(i,j,k) - W_cba(i,j,k)) + &
|
||
|
|
W_bca(i,j,k) - W_bac(i,j,k) + &
|
||
|
|
W_cab(i,j,k) - W_acb(i,j,k) ) * (V_abc(i,j,k) - V_cba(i,j,k)) + &
|
||
|
|
(4d0 * (W_acb(i,j,k) - W_bca(i,j,k)) + &
|
||
|
|
W_cba(i,j,k) - W_cab(i,j,k) + &
|
||
|
|
W_bac(i,j,k) - W_abc(i,j,k) ) * (V_acb(i,j,k) - V_bca(i,j,k)) + &
|
||
|
|
(4d0 * (W_bac(i,j,k) - W_cab(i,j,k)) + &
|
||
|
|
W_acb(i,j,k) - W_abc(i,j,k) + &
|
||
|
|
W_cba(i,j,k) - W_bca(i,j,k) ) * (V_bac(i,j,k) - V_cab(i,j,k)) )
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
|
||
|
|
c = a
|
||
|
|
do b = 1, nV
|
||
|
|
if (b == c) cycle
|
||
|
|
delta_abc = f_v(a) + f_v(b) + f_v(c)
|
||
|
|
call form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc,W_cba,W_bca,W_cab,W_bac,W_acb)
|
||
|
|
call form_v_abc(nO,nV,a,b,c,t1,X_oovv,W_abc,V_abc,W_cba,V_cba,W_bca,V_bca,W_cab,V_cab,W_bac,V_bac,W_acb,V_acb)
|
||
|
|
do k = 1, nO
|
||
|
|
do j = 1, nO
|
||
|
|
do i = 1, nO
|
||
|
|
delta = 1.0d0 / (f_o(i) + f_o(j) + f_o(k) - delta_abc)
|
||
|
|
e = e + delta * ( &
|
||
|
|
(4d0 * W_abc(i,j,k) + W_bca(i,j,k) + W_cab(i,j,k)) * (V_abc(i,j,k) - V_cba(i,j,k)) + &
|
||
|
|
(4d0 * W_acb(i,j,k) + W_cba(i,j,k) + W_bac(i,j,k)) * (V_acb(i,j,k) - V_bca(i,j,k)) + &
|
||
|
|
(4d0 * W_bac(i,j,k) + W_acb(i,j,k) + W_cba(i,j,k)) * (V_bac(i,j,k) - V_cab(i,j,k)) )
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
!$OMP END DO NOWAIT
|
||
|
|
|
||
|
|
!$OMP CRITICAL
|
||
|
|
energy = energy + e
|
||
|
|
!$OMP END CRITICAL
|
||
|
|
|
||
|
|
deallocate(W_abc, W_cab, W_bca, W_bac, W_cba, W_acb, &
|
||
|
|
V_abc, V_cab, V_bca, V_bac, V_cba, V_acb )
|
||
|
|
|
||
|
|
!$OMP END PARALLEL
|
||
|
|
#+end_src
|
||
|
|
|
||
|
|
* Plots
|
||
|
|
#+begin_src gnuplot :results file :file tmp.png
|
||
|
|
reset
|
||
|
|
binwidth=1
|
||
|
|
set boxwidth binwidth
|
||
|
|
bin(x,width)=width*floor(x/width)
|
||
|
|
plot 'data' using (bin($4,binwidth)):($7) smooth freq with boxes
|
||
|
|
#+end_src
|
||
|
|
|
||
|
|
#+RESULTS:
|
||
|
|
[[file:tmp.png]]
|
||
|
|
|
||
|
|
#+begin_src python :results output
|
||
|
|
import numpy as np
|
||
|
|
data = []
|
||
|
|
with open('data','r') as f:
|
||
|
|
for line in f:
|
||
|
|
l = line.split()
|
||
|
|
a, b, c = int(l[0]), int(l[1]), int(l[2])
|
||
|
|
ea, eb, ec = float(l[3]), float(l[4]), float(l[5])
|
||
|
|
e = float(l[6])
|
||
|
|
# data.append(e)
|
||
|
|
# data.append(e * (ea + eb + ec))
|
||
|
|
# data.append(e * (ea + eb + ec) * ea)
|
||
|
|
# data.append(e * (ea + eb + ec) * eb)
|
||
|
|
# data.append(e * (ea + eb + ec) * ec)
|
||
|
|
# data.append(e * (ea + eb + ec) * ea*eb)
|
||
|
|
# data.append(e * (ea + eb + ec) * ea*eb*ec)
|
||
|
|
# data.append(e * (ea + eb + ec + 0.037)**2)
|
||
|
|
data.append(e * (ea * eb * ec)**1)
|
||
|
|
|
||
|
|
data = np.array(data)
|
||
|
|
average = sum(data)/len(data)
|
||
|
|
variance = sum( (data-average)**3 ) /(len(data)-1)
|
||
|
|
error = np.sqrt(variance/len(data))
|
||
|
|
print(average, '+/-', error)
|
||
|
|
print(error/average)
|
||
|
|
|
||
|
|
#+end_src
|
||
|
|
|
||
|
|
#+RESULTS:
|
||
|
|
: 0.0030955494327421676 +/- 4.131592930193792e-06
|
||
|
|
: 0.0013346880804077012
|
||
|
|
|
||
|
|
1/(ea*eb*ec) : 0.004730162427068331
|
||
|
|
1/(ea*eb) : 0.004730162427068331
|
||
|
|
1/ec : 0.006151067343303064
|
||
|
|
1/eb : 0.0056790423986561225
|
||
|
|
1/ea : 0.007281256366224999
|
||
|
|
denom : 0.008468893789021222
|
||
|
|
orig : 0.011634889545203767
|
||
|
|
|
||
|
|
#+begin_src gnuplot :results file :file tmp.png
|
||
|
|
reset
|
||
|
|
plot 'data' using :($7 * ($4*$5*$6)**1 ) w p
|
||
|
|
#+end_src
|
||
|
|
#+RESULTS:
|
||
|
|
[[file:tmp.png]]
|
||
|
|
|
||
|
|
|
||
|
|
** Test 2
|
||
|
|
|
||
|
|
#+begin_src python :session :results output
|
||
|
|
with open('data2','w') as f:
|
||
|
|
for i in range(Nabc):
|
||
|
|
f.write("%e %e\n"%(w[i], eabc_sorted[i]))
|
||
|
|
|
||
|
|
#+end_src
|
||
|
|
|
||
|
|
#+RESULTS:
|
||
|
|
|
||
|
|
#+begin_src gnuplot :results file :file tmp.png
|
||
|
|
reset
|
||
|
|
plot 'data2' using :($7 * ($4*$5*$6)**1 ) w p
|
||
|
|
#+end_src
|
||
|
|
|
||
|
|
* Results QP
|
||
|
|
|
||
|
|
|
||
|
|
** Benzene
|
||
|
|
|
||
|
|
#+begin_example
|
||
|
|
12
|
||
|
|
Benzene
|
||
|
|
C 0.000000 1.392503 0.000000
|
||
|
|
C -1.205943 0.696252 0.000000
|
||
|
|
C -1.205943 -0.696252 0.000000
|
||
|
|
C 0.000000 -1.392503 0.000000
|
||
|
|
C 1.205943 -0.696252 0.000000
|
||
|
|
C 1.205943 0.696252 0.000000
|
||
|
|
H -2.141717 1.236521 0.000000
|
||
|
|
H -2.141717 -1.236521 0.000000
|
||
|
|
H 0.000000 -2.473042 0.000000
|
||
|
|
H 2.141717 -1.236521 0.000000
|
||
|
|
H 2.141717 1.236521 0.000000
|
||
|
|
H 0.000000 2.473042 0.000000
|
||
|
|
#+end_example
|
||
|
|
|
||
|
|
*** Benzene DZ
|
||
|
|
|
||
|
|
Intel(R) Core(TM) i7-1165G7 @ 2.80GHz, 4 cores
|
||
|
|
|
||
|
|
**** Gaussian16
|
||
|
|
|
||
|
|
CCSD(T,TWInCore)
|
||
|
|
|
||
|
|
Wavefunction amplitudes converged. E(Corr)= -231.54403350
|
||
|
|
CCSD(T)= -0.23157977364D+03
|
||
|
|
283.27 s
|
||
|
|
|
||
|
|
**** Stochastic algorithm
|
||
|
|
|
||
|
|
Time: 2.36414194107056 s
|
||
|
|
|
||
|
|
E(CCSD) = -231.544034027686 Ha
|
||
|
|
Correlation = -0.821789081365 Ha
|
||
|
|
Conv = 9.18E-07
|
||
|
|
|
||
|
|
Computing (T) correction...
|
||
|
|
|
||
|
|
|---------------+------------+-------|
|
||
|
|
| E(CCSD(T)) | Error | % |
|
||
|
|
|---------------+------------+-------|
|
||
|
|
| -231.58030122 | 0.4195E-03 | 19.66 |
|
||
|
|
| -231.58021542 | 0.2290E-03 | 39.16 |
|
||
|
|
| -231.57982156 | 0.1324E-03 | 58.61 |
|
||
|
|
| -231.57980529 | 0.6177E-04 | 78.09 |
|
||
|
|
| -231.57977003 | 0.6253E-05 | 97.53 |
|
||
|
|
|---------------+------------+-------|
|
||
|
|
|
||
|
|
Time: 5.18708086013794 s
|
||
|
|
|
||
|
|
E(CCSD(T)) = -231.579770030057 Ha
|
||
|
|
E(T) = -0.035736002371 Ha
|
||
|
|
Correlation = -0.857525083736 Ha
|
||
|
|
|
||
|
|
*** Benzene TZ
|
||
|
|
|
||
|
|
Intel(R) Xeon(R) Gold 6130 CPU @ 2.10GHz, 32 cores
|
||
|
|
|
||
|
|
**** Gaussian16
|
||
|
|
|
||
|
|
Wavefunction amplitudes converged. E(Corr)= -231.75392219
|
||
|
|
|
||
|
|
**** Stochastic algorithm
|
||
|
|
|
||
|
|
Time: 90.0595779418945 s
|
||
|
|
|
||
|
|
Successful convergence after 9 iterations
|
||
|
|
|
||
|
|
E(CCSD) = -231.753922932570 Ha
|
||
|
|
Correlation = -0.974220010793 Ha
|
||
|
|
Conv = 6.97E-07
|
||
|
|
|
||
|
|
#+NAME:benzene_tz
|
||
|
|
|---------------+------------+-------|
|
||
|
|
| E(CCSD(T)) | Error | % |
|
||
|
|
|---------------+------------+-------|
|
||
|
|
| -231.80582073 | 0.1702E-02 | 0.43 |
|
||
|
|
| -231.80568602 | 0.1182E-02 | 0.86 |
|
||
|
|
| -231.80638784 | 0.9730E-03 | 1.28 |
|
||
|
|
| -231.80583046 | 0.8243E-03 | 1.70 |
|
||
|
|
| -231.80564026 | 0.7246E-03 | 2.13 |
|
||
|
|
| -231.80549184 | 0.6546E-03 | 2.55 |
|
||
|
|
| -231.80528021 | 0.5917E-03 | 2.97 |
|
||
|
|
| -231.80533305 | 0.5513E-03 | 3.39 |
|
||
|
|
| -231.80552546 | 0.5262E-03 | 3.81 |
|
||
|
|
| -231.80531583 | 0.4945E-03 | 4.23 |
|
||
|
|
| -231.80535472 | 0.4705E-03 | 4.66 |
|
||
|
|
| -231.80557527 | 0.4565E-03 | 5.08 |
|
||
|
|
| -231.80557303 | 0.4355E-03 | 5.50 |
|
||
|
|
| -231.80548029 | 0.4202E-03 | 5.92 |
|
||
|
|
| -231.80556655 | 0.4050E-03 | 6.34 |
|
||
|
|
| -231.80563017 | 0.3936E-03 | 6.77 |
|
||
|
|
| -231.80566114 | 0.3827E-03 | 7.19 |
|
||
|
|
| -231.80558699 | 0.3701E-03 | 7.61 |
|
||
|
|
| -231.80567134 | 0.3635E-03 | 8.03 |
|
||
|
|
| -231.80560792 | 0.3524E-03 | 8.45 |
|
||
|
|
| -231.80599656 | 0.2819E-03 | 8.87 |
|
||
|
|
| -231.80600921 | 0.2748E-03 | 9.29 |
|
||
|
|
| -231.80602737 | 0.2682E-03 | 9.71 |
|
||
|
|
| -231.80602047 | 0.2619E-03 | 10.13 |
|
||
|
|
| -231.80600268 | 0.2562E-03 | 10.55 |
|
||
|
|
| -231.80605143 | 0.2532E-03 | 10.97 |
|
||
|
|
| -231.80603473 | 0.2490E-03 | 11.39 |
|
||
|
|
| -231.80606029 | 0.2452E-03 | 11.81 |
|
||
|
|
| -231.80608868 | 0.2406E-03 | 12.23 |
|
||
|
|
| -231.80608311 | 0.2367E-03 | 12.65 |
|
||
|
|
| -231.80603067 | 0.2316E-03 | 13.07 |
|
||
|
|
| -231.80602845 | 0.2276E-03 | 13.49 |
|
||
|
|
| -231.80598091 | 0.2235E-03 | 13.91 |
|
||
|
|
| -231.80592227 | 0.2203E-03 | 14.33 |
|
||
|
|
| -231.80586276 | 0.2164E-03 | 14.75 |
|
||
|
|
| -231.80585569 | 0.2125E-03 | 15.17 |
|
||
|
|
| -231.80588786 | 0.2088E-03 | 15.59 |
|
||
|
|
| -231.80580990 | 0.1836E-03 | 16.01 |
|
||
|
|
| -231.80575077 | 0.1801E-03 | 16.43 |
|
||
|
|
| -231.80575959 | 0.1777E-03 | 16.85 |
|
||
|
|
| -231.80577139 | 0.1757E-03 | 17.27 |
|
||
|
|
| -231.80573497 | 0.1730E-03 | 17.69 |
|
||
|
|
| -231.80571827 | 0.1703E-03 | 18.11 |
|
||
|
|
| -231.80570941 | 0.1679E-03 | 18.53 |
|
||
|
|
| -231.80568515 | 0.1654E-03 | 18.95 |
|
||
|
|
| -231.80565681 | 0.1628E-03 | 19.37 |
|
||
|
|
| -231.80563140 | 0.1606E-03 | 19.79 |
|
||
|
|
| -231.80564907 | 0.1587E-03 | 20.21 |
|
||
|
|
| -231.80561730 | 0.1562E-03 | 20.63 |
|
||
|
|
| -231.80558851 | 0.1539E-03 | 21.05 |
|
||
|
|
| -231.80559825 | 0.1525E-03 | 21.48 |
|
||
|
|
| -231.80563699 | 0.1512E-03 | 21.90 |
|
||
|
|
| -231.80562532 | 0.1326E-03 | 22.32 |
|
||
|
|
| -231.80558771 | 0.1310E-03 | 22.74 |
|
||
|
|
| -231.80558484 | 0.1299E-03 | 23.16 |
|
||
|
|
| -231.80559053 | 0.1284E-03 | 23.58 |
|
||
|
|
| -231.80560391 | 0.1271E-03 | 24.00 |
|
||
|
|
| -231.80561828 | 0.1261E-03 | 24.42 |
|
||
|
|
| -231.80562601 | 0.1249E-03 | 24.84 |
|
||
|
|
| -231.80562503 | 0.1235E-03 | 25.26 |
|
||
|
|
| -231.80561025 | 0.1221E-03 | 25.68 |
|
||
|
|
| -231.80561714 | 0.1209E-03 | 26.10 |
|
||
|
|
| -231.80561468 | 0.1197E-03 | 26.52 |
|
||
|
|
| -231.80562579 | 0.1185E-03 | 26.94 |
|
||
|
|
| -231.80561713 | 0.1103E-03 | 27.36 |
|
||
|
|
| -231.80560273 | 0.1091E-03 | 27.78 |
|
||
|
|
| -231.80563253 | 0.1084E-03 | 28.20 |
|
||
|
|
| -231.80564377 | 0.1075E-03 | 28.62 |
|
||
|
|
| -231.80564167 | 0.1064E-03 | 29.04 |
|
||
|
|
| -231.80563093 | 0.1054E-03 | 29.46 |
|
||
|
|
| -231.80563660 | 0.1049E-03 | 29.88 |
|
||
|
|
| -231.80563212 | 0.1040E-03 | 30.30 |
|
||
|
|
| -231.80563092 | 0.1030E-03 | 30.72 |
|
||
|
|
| -231.80563308 | 0.1021E-03 | 31.14 |
|
||
|
|
| -231.80563106 | 0.1011E-03 | 31.56 |
|
||
|
|
| -231.80567721 | 0.9500E-04 | 31.98 |
|
||
|
|
| -231.80566323 | 0.9423E-04 | 32.40 |
|
||
|
|
| -231.80565084 | 0.9338E-04 | 32.82 |
|
||
|
|
| -231.80564784 | 0.9250E-04 | 33.24 |
|
||
|
|
| -231.80565170 | 0.9174E-04 | 33.66 |
|
||
|
|
| -231.80566332 | 0.9103E-04 | 34.08 |
|
||
|
|
| -231.80566231 | 0.9026E-04 | 34.50 |
|
||
|
|
| -231.80567450 | 0.8967E-04 | 34.92 |
|
||
|
|
| -231.80567643 | 0.8886E-04 | 35.34 |
|
||
|
|
| -231.80567236 | 0.8800E-04 | 35.76 |
|
||
|
|
| -231.80570112 | 0.8340E-04 | 36.18 |
|
||
|
|
| -231.80569928 | 0.8278E-04 | 36.60 |
|
||
|
|
| -231.80570171 | 0.8228E-04 | 37.02 |
|
||
|
|
| -231.80568327 | 0.8151E-04 | 37.44 |
|
||
|
|
| -231.80568723 | 0.8078E-04 | 37.86 |
|
||
|
|
| -231.80568265 | 0.8013E-04 | 38.28 |
|
||
|
|
| -231.80569338 | 0.7963E-04 | 38.69 |
|
||
|
|
| -231.80567324 | 0.7899E-04 | 39.11 |
|
||
|
|
| -231.80563524 | 0.7452E-04 | 39.53 |
|
||
|
|
| -231.80564097 | 0.7398E-04 | 39.95 |
|
||
|
|
| -231.80565289 | 0.7357E-04 | 40.37 |
|
||
|
|
| -231.80564818 | 0.7296E-04 | 40.79 |
|
||
|
|
| -231.80565600 | 0.7251E-04 | 41.21 |
|
||
|
|
| -231.80565207 | 0.7194E-04 | 41.63 |
|
||
|
|
| -231.80566001 | 0.7143E-04 | 42.05 |
|
||
|
|
| -231.80566004 | 0.7083E-04 | 42.47 |
|
||
|
|
| -231.80564267 | 0.6744E-04 | 42.89 |
|
||
|
|
| -231.80563415 | 0.6689E-04 | 43.31 |
|
||
|
|
| -231.80563791 | 0.6641E-04 | 43.72 |
|
||
|
|
| -231.80563744 | 0.6596E-04 | 44.14 |
|
||
|
|
| -231.80563826 | 0.6551E-04 | 44.56 |
|
||
|
|
| -231.80563215 | 0.6500E-04 | 44.98 |
|
||
|
|
| -231.80563720 | 0.6456E-04 | 45.40 |
|
||
|
|
| -231.80563619 | 0.6246E-04 | 45.82 |
|
||
|
|
| -231.80563835 | 0.6198E-04 | 46.24 |
|
||
|
|
| -231.80564409 | 0.6157E-04 | 46.66 |
|
||
|
|
| -231.80563762 | 0.6119E-04 | 47.08 |
|
||
|
|
| -231.80563979 | 0.6080E-04 | 47.50 |
|
||
|
|
| -231.80565249 | 0.6042E-04 | 47.92 |
|
||
|
|
| -231.80565287 | 0.6003E-04 | 48.34 |
|
||
|
|
| -231.80566663 | 0.5788E-04 | 48.76 |
|
||
|
|
| -231.80567701 | 0.5766E-04 | 49.18 |
|
||
|
|
| -231.80567437 | 0.5721E-04 | 49.60 |
|
||
|
|
| -231.80567603 | 0.5686E-04 | 50.02 |
|
||
|
|
| -231.80567932 | 0.5655E-04 | 50.44 |
|
||
|
|
| -231.80568558 | 0.5616E-04 | 50.86 |
|
||
|
|
| -231.80568611 | 0.5583E-04 | 51.28 |
|
||
|
|
| -231.80568801 | 0.5329E-04 | 51.70 |
|
||
|
|
| -231.80569324 | 0.5295E-04 | 52.12 |
|
||
|
|
| -231.80569806 | 0.5258E-04 | 52.53 |
|
||
|
|
| -231.80569919 | 0.5219E-04 | 52.95 |
|
||
|
|
| -231.80569441 | 0.5179E-04 | 53.37 |
|
||
|
|
| -231.80569178 | 0.5145E-04 | 53.79 |
|
||
|
|
| -231.80570274 | 0.4828E-04 | 54.21 |
|
||
|
|
| -231.80571023 | 0.4804E-04 | 54.64 |
|
||
|
|
| -231.80570955 | 0.4772E-04 | 55.05 |
|
||
|
|
| -231.80571522 | 0.4742E-04 | 55.47 |
|
||
|
|
| -231.80571110 | 0.4711E-04 | 55.89 |
|
||
|
|
| -231.80569718 | 0.4400E-04 | 56.31 |
|
||
|
|
| -231.80570477 | 0.4381E-04 | 56.73 |
|
||
|
|
| -231.80569947 | 0.4350E-04 | 57.15 |
|
||
|
|
| -231.80569318 | 0.4321E-04 | 57.56 |
|
||
|
|
| -231.80569576 | 0.4290E-04 | 57.98 |
|
||
|
|
| -231.80570782 | 0.4050E-04 | 58.40 |
|
||
|
|
| -231.80570906 | 0.4027E-04 | 58.82 |
|
||
|
|
| -231.80570963 | 0.4000E-04 | 59.24 |
|
||
|
|
| -231.80570842 | 0.3974E-04 | 59.66 |
|
||
|
|
| -231.80570764 | 0.3947E-04 | 60.08 |
|
||
|
|
| -231.80571662 | 0.3712E-04 | 60.50 |
|
||
|
|
| -231.80571952 | 0.3690E-04 | 60.92 |
|
||
|
|
| -231.80572084 | 0.3668E-04 | 61.34 |
|
||
|
|
| -231.80571920 | 0.3644E-04 | 61.76 |
|
||
|
|
| -231.80572058 | 0.3620E-04 | 62.18 |
|
||
|
|
| -231.80572094 | 0.3389E-04 | 62.59 |
|
||
|
|
| -231.80572010 | 0.3366E-04 | 63.01 |
|
||
|
|
| -231.80572148 | 0.3347E-04 | 63.43 |
|
||
|
|
| -231.80572100 | 0.3327E-04 | 63.85 |
|
||
|
|
| -231.80571891 | 0.3128E-04 | 64.27 |
|
||
|
|
| -231.80571950 | 0.3106E-04 | 64.68 |
|
||
|
|
| -231.80571796 | 0.3086E-04 | 65.10 |
|
||
|
|
| -231.80571719 | 0.3064E-04 | 65.52 |
|
||
|
|
| -231.80570329 | 0.2833E-04 | 65.94 |
|
||
|
|
| -231.80570411 | 0.2819E-04 | 66.36 |
|
||
|
|
| -231.80570353 | 0.2802E-04 | 66.78 |
|
||
|
|
| -231.80570459 | 0.2786E-04 | 67.20 |
|
||
|
|
| -231.80570001 | 0.2628E-04 | 67.61 |
|
||
|
|
| -231.80570281 | 0.2612E-04 | 68.03 |
|
||
|
|
| -231.80570545 | 0.2596E-04 | 68.45 |
|
||
|
|
| -231.80570837 | 0.2583E-04 | 68.87 |
|
||
|
|
| -231.80571420 | 0.2446E-04 | 69.29 |
|
||
|
|
| -231.80571712 | 0.2430E-04 | 69.70 |
|
||
|
|
| -231.80571366 | 0.2411E-04 | 70.12 |
|
||
|
|
| -231.80572181 | 0.2295E-04 | 70.54 |
|
||
|
|
| -231.80572527 | 0.2282E-04 | 70.96 |
|
||
|
|
| -231.80572548 | 0.2266E-04 | 71.38 |
|
||
|
|
| -231.80572717 | 0.2159E-04 | 71.79 |
|
||
|
|
| -231.80572893 | 0.2147E-04 | 72.21 |
|
||
|
|
| -231.80573143 | 0.2133E-04 | 72.63 |
|
||
|
|
| -231.80573576 | 0.2039E-04 | 73.04 |
|
||
|
|
| -231.80573648 | 0.2025E-04 | 73.46 |
|
||
|
|
| -231.80573447 | 0.2010E-04 | 73.88 |
|
||
|
|
| -231.80573276 | 0.1929E-04 | 74.30 |
|
||
|
|
| -231.80573004 | 0.1914E-04 | 74.71 |
|
||
|
|
| -231.80572435 | 0.1824E-04 | 75.13 |
|
||
|
|
| -231.80572626 | 0.1812E-04 | 75.54 |
|
||
|
|
| -231.80572718 | 0.1800E-04 | 75.96 |
|
||
|
|
| -231.80573168 | 0.1727E-04 | 76.38 |
|
||
|
|
| -231.80573042 | 0.1717E-04 | 76.80 |
|
||
|
|
| -231.80572534 | 0.1637E-04 | 77.21 |
|
||
|
|
| -231.80572609 | 0.1626E-04 | 77.63 |
|
||
|
|
| -231.80572710 | 0.1562E-04 | 78.05 |
|
||
|
|
| -231.80572948 | 0.1551E-04 | 78.47 |
|
||
|
|
| -231.80572869 | 0.1540E-04 | 78.89 |
|
||
|
|
| -231.80573529 | 0.1483E-04 | 79.30 |
|
||
|
|
| -231.80573552 | 0.1473E-04 | 79.72 |
|
||
|
|
| -231.80573496 | 0.1396E-04 | 80.14 |
|
||
|
|
| -231.80573536 | 0.1339E-04 | 80.55 |
|
||
|
|
| -231.80573698 | 0.1330E-04 | 80.97 |
|
||
|
|
| -231.80573519 | 0.1268E-04 | 81.39 |
|
||
|
|
| -231.80573370 | 0.1258E-04 | 81.81 |
|
||
|
|
| -231.80573230 | 0.1201E-04 | 82.23 |
|
||
|
|
| -231.80573221 | 0.1192E-04 | 82.64 |
|
||
|
|
| -231.80572889 | 0.1129E-04 | 83.06 |
|
||
|
|
| -231.80573070 | 0.1087E-04 | 83.48 |
|
||
|
|
| -231.80573069 | 0.1079E-04 | 83.90 |
|
||
|
|
| -231.80572791 | 0.1030E-04 | 84.32 |
|
||
|
|
| -231.80572916 | 0.9864E-05 | 84.73 |
|
||
|
|
| -231.80573030 | 0.9504E-05 | 85.15 |
|
||
|
|
| -231.80573409 | 0.9133E-05 | 85.57 |
|
||
|
|
| -231.80573446 | 0.9056E-05 | 85.99 |
|
||
|
|
| -231.80573537 | 0.8694E-05 | 86.40 |
|
||
|
|
| -231.80573086 | 0.8322E-05 | 86.82 |
|
||
|
|
| -231.80573012 | 0.7984E-05 | 87.24 |
|
||
|
|
| -231.80572517 | 0.7645E-05 | 87.65 |
|
||
|
|
| -231.80572484 | 0.7265E-05 | 88.07 |
|
||
|
|
| -231.80572223 | 0.6877E-05 | 88.49 |
|
||
|
|
| -231.80572365 | 0.6538E-05 | 88.90 |
|
||
|
|
| -231.80572196 | 0.6240E-05 | 89.32 |
|
||
|
|
| -231.80572052 | 0.5931E-05 | 89.74 |
|
||
|
|
| -231.80572150 | 0.5322E-05 | 90.16 |
|
||
|
|
| -231.80572299 | 0.5070E-05 | 90.57 |
|
||
|
|
| -231.80572435 | 0.4825E-05 | 90.99 |
|
||
|
|
| -231.80572740 | 0.4575E-05 | 91.41 |
|
||
|
|
| -231.80572812 | 0.4136E-05 | 91.83 |
|
||
|
|
| -231.80572667 | 0.3904E-05 | 92.25 |
|
||
|
|
| -231.80572641 | 0.3526E-05 | 92.66 |
|
||
|
|
| -231.80572734 | 0.3352E-05 | 93.08 |
|
||
|
|
| -231.80572923 | 0.2997E-05 | 93.50 |
|
||
|
|
| -231.80572857 | 0.2716E-05 | 93.92 |
|
||
|
|
| -231.80572984 | 0.2452E-05 | 94.33 |
|
||
|
|
| -231.80572846 | 0.2219E-05 | 94.75 |
|
||
|
|
| -231.80572965 | 0.2026E-05 | 95.17 |
|
||
|
|
| -231.80572998 | 0.1864E-05 | 95.58 |
|
||
|
|
| -231.80573034 | 0.1634E-05 | 96.00 |
|
||
|
|
| -231.80573038 | 0.1455E-05 | 96.42 |
|
||
|
|
| -231.80572994 | 0.1339E-05 | 96.84 |
|
||
|
|
| -231.80573009 | 0.1191E-05 | 97.26 |
|
||
|
|
| -231.80573022 | 0.1077E-05 | 97.68 |
|
||
|
|
| -231.80573054 | 0.9794E-06 | 98.10 |
|
||
|
|
| -231.80573088 | 0.8814E-06 | 98.52 |
|
||
|
|
| -231.80573038 | 0.8139E-06 | 98.95 |
|
||
|
|
| -231.80573031 | 0.4206E-06 | 99.38 |
|
||
|
|
| -231.80572937 | 0.2185E-06 | 99.82 |
|
||
|
|
|---------------+------------+-------|
|
||
|
|
|
||
|
|
Time: 239.890999078751 s
|
||
|
|
|
||
|
|
E(CCSD(T)) = -231.805729365546 Ha
|
||
|
|
E(T) = -0.051806432976 Ha
|
||
|
|
Correlation = -1.026026443769 Ha
|
||
|
|
|
||
|
|
#+begin_src gnuplot :var data=benzene_tz :results file :file benzene_tz.png
|
||
|
|
reset
|
||
|
|
set grid
|
||
|
|
set format y "%10.4f"
|
||
|
|
set ylabel "(T) (a.u)"
|
||
|
|
set xlabel "Wall clock time (s)"
|
||
|
|
plot data using :1:2 w errorlines notitle, -231.805729365546 notitle
|
||
|
|
#+end_src
|
||
|
|
|
||
|
|
#+RESULTS:
|
||
|
|
[[file:benzene_tz.png]]
|
||
|
|
|
||
|
|
** Streptocyanine QZ
|
||
|
|
|
||
|
|
*** Geometry
|
||
|
|
|
||
|
|
#+begin_example
|
||
|
|
8
|
||
|
|
Streptocyanine-C1
|
||
|
|
C 0.000000 0.000000 0.425929
|
||
|
|
N 0.000000 1.161139 -0.177701
|
||
|
|
N 0.000000 -1.161139 -0.177701
|
||
|
|
H 0.000000 0.000000 1.505176
|
||
|
|
H 0.000000 1.254035 -1.182034
|
||
|
|
H 0.000000 -1.254035 -1.182034
|
||
|
|
H 0.000000 2.007765 0.367245
|
||
|
|
H 0.000000 -2.007765 0.367245
|
||
|
|
#+end_example
|
||
|
|
|
||
|
|
315 MOs
|
||
|
|
HF: -149.5404341190290
|
||
|
|
|
||
|
|
*** Stochastic algorithm
|
||
|
|
Time: 127.198801040649 s
|
||
|
|
|
||
|
|
Successful convergence after 10 iterations
|
||
|
|
|
||
|
|
E(CCSD) = -150.162036576177 Ha
|
||
|
|
Correlation = -0.621602548836 Ha
|
||
|
|
Conv = 6.91E-07
|
||
|
|
|
||
|
|
#+NAME:strepto_qz
|
||
|
|
|---------------+------------+-------|
|
||
|
|
| E(CCSD(T)) | Error | % |
|
||
|
|
|---------------+------------+-------|
|
||
|
|
| -150.18755289 | 0.3236E-03 | 1.33 |
|
||
|
|
| -150.18749603 | 0.2240E-03 | 2.69 |
|
||
|
|
| -150.18753707 | 0.1571E-03 | 4.05 |
|
||
|
|
| -150.18764846 | 0.1373E-03 | 5.41 |
|
||
|
|
| -150.18760591 | 0.1214E-03 | 6.77 |
|
||
|
|
| -150.18754960 | 0.9845E-04 | 8.13 |
|
||
|
|
| -150.18754334 | 0.9176E-04 | 9.49 |
|
||
|
|
| -150.18755251 | 0.7994E-04 | 10.84 |
|
||
|
|
| -150.18754178 | 0.7515E-04 | 12.20 |
|
||
|
|
| -150.18754220 | 0.7023E-04 | 13.56 |
|
||
|
|
| -150.18754476 | 0.6258E-04 | 14.92 |
|
||
|
|
| -150.18755984 | 0.5938E-04 | 16.27 |
|
||
|
|
| -150.18757249 | 0.5661E-04 | 17.63 |
|
||
|
|
| -150.18756762 | 0.4951E-04 | 18.99 |
|
||
|
|
| -150.18756197 | 0.4759E-04 | 20.35 |
|
||
|
|
| -150.18757288 | 0.4598E-04 | 21.70 |
|
||
|
|
| -150.18758115 | 0.4099E-04 | 23.06 |
|
||
|
|
| -150.18758419 | 0.3965E-04 | 24.41 |
|
||
|
|
| -150.18757470 | 0.3824E-04 | 25.77 |
|
||
|
|
| -150.18757089 | 0.3491E-04 | 27.12 |
|
||
|
|
| -150.18757876 | 0.3382E-04 | 28.48 |
|
||
|
|
| -150.18760689 | 0.3078E-04 | 29.84 |
|
||
|
|
| -150.18759859 | 0.2991E-04 | 31.19 |
|
||
|
|
| -150.18760844 | 0.2776E-04 | 32.55 |
|
||
|
|
| -150.18761368 | 0.2702E-04 | 33.90 |
|
||
|
|
| -150.18762310 | 0.2486E-04 | 35.26 |
|
||
|
|
| -150.18762591 | 0.2429E-04 | 36.62 |
|
||
|
|
| -150.18762535 | 0.2228E-04 | 37.97 |
|
||
|
|
| -150.18762385 | 0.2176E-04 | 39.33 |
|
||
|
|
| -150.18763225 | 0.2007E-04 | 40.68 |
|
||
|
|
| -150.18763223 | 0.1958E-04 | 42.04 |
|
||
|
|
| -150.18763397 | 0.1798E-04 | 43.39 |
|
||
|
|
| -150.18763340 | 0.1757E-04 | 44.75 |
|
||
|
|
| -150.18764070 | 0.1621E-04 | 46.10 |
|
||
|
|
| -150.18763986 | 0.1498E-04 | 47.46 |
|
||
|
|
| -150.18763739 | 0.1464E-04 | 48.82 |
|
||
|
|
| -150.18763883 | 0.1346E-04 | 50.17 |
|
||
|
|
| -150.18764267 | 0.1255E-04 | 51.53 |
|
||
|
|
| -150.18764269 | 0.1229E-04 | 52.88 |
|
||
|
|
| -150.18764424 | 0.1142E-04 | 54.24 |
|
||
|
|
| -150.18765046 | 0.1058E-04 | 55.60 |
|
||
|
|
| -150.18765008 | 0.9804E-05 | 56.95 |
|
||
|
|
| -150.18765061 | 0.9602E-05 | 58.31 |
|
||
|
|
| -150.18764718 | 0.8941E-05 | 59.66 |
|
||
|
|
| -150.18765089 | 0.8398E-05 | 61.02 |
|
||
|
|
| -150.18764789 | 0.7875E-05 | 62.37 |
|
||
|
|
| -150.18764931 | 0.7430E-05 | 63.72 |
|
||
|
|
| -150.18764581 | 0.6968E-05 | 65.08 |
|
||
|
|
| -150.18764195 | 0.6562E-05 | 66.43 |
|
||
|
|
| -150.18764743 | 0.6188E-05 | 67.79 |
|
||
|
|
| -150.18764632 | 0.5825E-05 | 69.14 |
|
||
|
|
| -150.18764715 | 0.5539E-05 | 70.49 |
|
||
|
|
| -150.18765097 | 0.5292E-05 | 71.84 |
|
||
|
|
| -150.18765066 | 0.5036E-05 | 73.20 |
|
||
|
|
| -150.18764911 | 0.4698E-05 | 74.55 |
|
||
|
|
| -150.18765017 | 0.4478E-05 | 75.90 |
|
||
|
|
| -150.18764929 | 0.4274E-05 | 77.25 |
|
||
|
|
| -150.18764876 | 0.4021E-05 | 78.61 |
|
||
|
|
| -150.18764747 | 0.3796E-05 | 79.96 |
|
||
|
|
| -150.18764725 | 0.3571E-05 | 81.31 |
|
||
|
|
| -150.18764619 | 0.3359E-05 | 82.66 |
|
||
|
|
| -150.18764469 | 0.3151E-05 | 84.01 |
|
||
|
|
| -150.18764433 | 0.2899E-05 | 85.36 |
|
||
|
|
| -150.18764369 | 0.2633E-05 | 86.71 |
|
||
|
|
| -150.18764453 | 0.2399E-05 | 88.06 |
|
||
|
|
| -150.18764511 | 0.2151E-05 | 89.41 |
|
||
|
|
| -150.18764428 | 0.1906E-05 | 90.76 |
|
||
|
|
| -150.18764536 | 0.1634E-05 | 92.12 |
|
||
|
|
| -150.18764554 | 0.1442E-05 | 93.47 |
|
||
|
|
| -150.18764540 | 0.1139E-05 | 94.82 |
|
||
|
|
| -150.18764707 | 0.7326E-06 | 96.18 |
|
||
|
|
| -150.18764777 | 0.2304E-06 | 97.55 |
|
||
|
|
| -150.18764760 | NaN | 98.92 |
|
||
|
|
|---------------+------------+-------|
|
||
|
|
|
||
|
|
Time: 74.8391861915588 s
|
||
|
|
|
||
|
|
E(CCSD(T)) = -150.187647603273 Ha
|
||
|
|
E(T) = -0.025611027096 Ha
|
||
|
|
Correlation = -0.647213575932 Ha
|
||
|
|
|
||
|
|
#+begin_src gnuplot :var data=strepto_qz :results file :file strepto qz.png
|
||
|
|
reset
|
||
|
|
set grid
|
||
|
|
set format y "%10.4f"
|
||
|
|
set ylabel "(T) (a.u)"
|
||
|
|
set xlabel "Wall clock time (s)"
|
||
|
|
plot data using :1:2 w errorlines notitle, -150.187647603273 notitle
|
||
|
|
#+end_src
|
||
|
|
|
||
|
|
#+RESULTS:
|
||
|
|
[[file:strepto qz.png]]
|
||
|
|
|
||
|
|
** Caffeine def2-svp
|
||
|
|
*** Geometry
|
||
|
|
|
||
|
|
#+begin_example
|
||
|
|
H -3.380413 -1.127237 0.573304
|
||
|
|
N 0.966830 -1.073743 -0.819823
|
||
|
|
C 0.056729 0.852720 0.392316
|
||
|
|
N -1.375174 -1.021224 -0.057055
|
||
|
|
C -1.261502 0.259071 0.523414
|
||
|
|
C -0.306834 -1.683633 -0.716934
|
||
|
|
C 1.139424 0.187412 -0.270090
|
||
|
|
N 0.560263 2.083910 0.825159
|
||
|
|
O -0.492680 -2.818056 -1.209473
|
||
|
|
C -2.632807 -1.730396 -0.006095
|
||
|
|
O -2.230134 0.798862 1.089973
|
||
|
|
H 2.549699 2.973498 0.622959
|
||
|
|
C 2.052743 -1.736089 -1.493128
|
||
|
|
H -2.480772 -2.726953 0.488263
|
||
|
|
H -3.008904 -1.902526 -1.049802
|
||
|
|
H 2.917610 -1.848152 -0.785787
|
||
|
|
H 2.378786 -1.121192 -2.374366
|
||
|
|
H 1.718988 -2.748992 -1.843921
|
||
|
|
C -0.151845 3.097005 1.534835
|
||
|
|
C 1.893410 2.118125 0.419319
|
||
|
|
N 2.286125 0.996844 -0.244030
|
||
|
|
H -0.168703 4.043656 0.930109
|
||
|
|
H 0.353532 3.297906 2.517775
|
||
|
|
H -1.207450 2.753759 1.720305
|
||
|
|
#+end_example
|
||
|
|
HF: -675.7951033355195
|
||
|
|
|
||
|
|
Time: 125.921180963516 s
|
||
|
|
|
||
|
|
E(CCSD) = -677.937618736963 Ha
|
||
|
|
Correlation = -2.142515403784 Ha
|
||
|
|
Conv = 5.18E-07
|
||
|
|
|
||
|
|
#+NAME:caffeine_svp
|
||
|
|
|---------------+------------+-------|
|
||
|
|
| E(CCSD(T)) | Error | % |
|
||
|
|
|---------------+------------+-------|
|
||
|
|
| -678.02853922 | 0.5258E-02 | 0.10 |
|
||
|
|
| -678.02976334 | 0.3787E-02 | 0.19 |
|
||
|
|
| -678.02906265 | 0.3220E-02 | 0.27 |
|
||
|
|
| -678.02888097 | 0.3069E-02 | 0.35 |
|
||
|
|
| -678.02579694 | 0.2578E-02 | 0.43 |
|
||
|
|
| -678.02539115 | 0.2311E-02 | 0.51 |
|
||
|
|
| -678.02621342 | 0.2161E-02 | 0.59 |
|
||
|
|
| -678.02699050 | 0.2054E-02 | 0.67 |
|
||
|
|
| -678.02692044 | 0.1975E-02 | 0.75 |
|
||
|
|
| -678.02637757 | 0.1821E-02 | 0.83 |
|
||
|
|
| -678.02647872 | 0.1720E-02 | 0.92 |
|
||
|
|
| -678.02562780 | 0.1627E-02 | 0.99 |
|
||
|
|
| -678.02619592 | 0.1579E-02 | 1.07 |
|
||
|
|
| -678.02595517 | 0.1507E-02 | 1.15 |
|
||
|
|
| -678.02586955 | 0.1442E-02 | 1.23 |
|
||
|
|
| -678.02637232 | 0.1414E-02 | 1.31 |
|
||
|
|
| -678.02664314 | 0.1399E-02 | 1.39 |
|
||
|
|
| -678.02689058 | 0.1373E-02 | 1.47 |
|
||
|
|
| -678.02685870 | 0.1328E-02 | 1.55 |
|
||
|
|
| -678.02652022 | 0.1284E-02 | 1.63 |
|
||
|
|
| -678.02684814 | 0.1283E-02 | 1.71 |
|
||
|
|
| -678.02660690 | 0.1240E-02 | 1.79 |
|
||
|
|
| -678.02661689 | 0.1230E-02 | 1.87 |
|
||
|
|
| -678.02656400 | 0.1202E-02 | 1.94 |
|
||
|
|
| -678.02649762 | 0.1174E-02 | 2.03 |
|
||
|
|
| -678.02622086 | 0.1144E-02 | 2.10 |
|
||
|
|
| -678.02622715 | 0.1114E-02 | 2.18 |
|
||
|
|
| -678.02626622 | 0.1091E-02 | 2.26 |
|
||
|
|
| -678.02636527 | 0.1078E-02 | 2.34 |
|
||
|
|
| -678.02631587 | 0.1058E-02 | 2.42 |
|
||
|
|
| -678.02657845 | 0.1043E-02 | 2.50 |
|
||
|
|
| -678.02687191 | 0.1048E-02 | 2.58 |
|
||
|
|
| -678.02655328 | 0.1025E-02 | 2.65 |
|
||
|
|
| -678.02667586 | 0.1013E-02 | 2.74 |
|
||
|
|
| -678.02662550 | 0.9936E-03 | 2.81 |
|
||
|
|
| -678.02673402 | 0.9801E-03 | 2.89 |
|
||
|
|
| -678.02671217 | 0.9668E-03 | 2.97 |
|
||
|
|
| -678.02654649 | 0.9498E-03 | 3.05 |
|
||
|
|
| -678.02641864 | 0.9325E-03 | 3.13 |
|
||
|
|
| -678.02619833 | 0.9146E-03 | 3.20 |
|
||
|
|
| -678.02635933 | 0.9117E-03 | 3.28 |
|
||
|
|
| -678.02638714 | 0.9020E-03 | 3.36 |
|
||
|
|
| -678.02638762 | 0.8877E-03 | 3.44 |
|
||
|
|
| -678.02620569 | 0.8725E-03 | 3.52 |
|
||
|
|
| -678.02632108 | 0.8752E-03 | 3.60 |
|
||
|
|
| -678.02624951 | 0.8666E-03 | 3.68 |
|
||
|
|
| -678.02634128 | 0.8553E-03 | 3.76 |
|
||
|
|
| -678.02629702 | 0.8438E-03 | 3.84 |
|
||
|
|
| -678.02620958 | 0.8327E-03 | 3.91 |
|
||
|
|
| -678.02601577 | 0.8197E-03 | 3.99 |
|
||
|
|
| -678.02593911 | 0.8071E-03 | 4.08 |
|
||
|
|
| -678.02593695 | 0.7985E-03 | 4.15 |
|
||
|
|
| -678.02585749 | 0.7913E-03 | 4.23 |
|
||
|
|
| -678.02574423 | 0.7805E-03 | 4.31 |
|
||
|
|
| -678.02573482 | 0.7751E-03 | 4.38 |
|
||
|
|
| -678.02592698 | 0.7814E-03 | 4.46 |
|
||
|
|
| -678.02594764 | 0.7810E-03 | 4.54 |
|
||
|
|
| -678.02615643 | 0.7901E-03 | 4.62 |
|
||
|
|
| -678.02619722 | 0.7823E-03 | 4.70 |
|
||
|
|
| -678.02614753 | 0.7742E-03 | 4.78 |
|
||
|
|
| -678.02606502 | 0.7656E-03 | 4.87 |
|
||
|
|
| -678.02599775 | 0.7571E-03 | 4.95 |
|
||
|
|
| -678.02589536 | 0.7476E-03 | 5.03 |
|
||
|
|
| -678.02574244 | 0.7389E-03 | 5.10 |
|
||
|
|
| -678.02565028 | 0.7315E-03 | 5.18 |
|
||
|
|
| -678.02548026 | 0.7217E-03 | 5.26 |
|
||
|
|
| -678.02540730 | 0.7144E-03 | 5.34 |
|
||
|
|
| -678.02550370 | 0.7120E-03 | 5.42 |
|
||
|
|
| -678.02574955 | 0.7153E-03 | 5.50 |
|
||
|
|
| -678.02576361 | 0.7083E-03 | 5.58 |
|
||
|
|
| -678.02572066 | 0.7007E-03 | 5.67 |
|
||
|
|
| -678.02577570 | 0.6947E-03 | 5.74 |
|
||
|
|
| -678.02573023 | 0.6878E-03 | 5.82 |
|
||
|
|
| -678.02577669 | 0.6918E-03 | 5.90 |
|
||
|
|
| -678.02570115 | 0.6847E-03 | 5.98 |
|
||
|
|
| -678.02568007 | 0.6793E-03 | 6.05 |
|
||
|
|
| -678.02573338 | 0.6747E-03 | 6.13 |
|
||
|
|
| -678.02578413 | 0.6720E-03 | 6.21 |
|
||
|
|
| -678.02589182 | 0.6733E-03 | 6.29 |
|
||
|
|
| -678.02592822 | 0.6699E-03 | 6.37 |
|
||
|
|
| -678.02596892 | 0.6636E-03 | 6.45 |
|
||
|
|
| -678.02595619 | 0.6592E-03 | 6.52 |
|
||
|
|
| -678.02599991 | 0.6573E-03 | 6.60 |
|
||
|
|
| -678.02598874 | 0.6537E-03 | 6.68 |
|
||
|
|
| -678.02599536 | 0.6488E-03 | 6.77 |
|
||
|
|
| -678.02594647 | 0.6429E-03 | 6.84 |
|
||
|
|
| -678.02606288 | 0.6408E-03 | 6.92 |
|
||
|
|
| -678.02614621 | 0.6408E-03 | 7.00 |
|
||
|
|
| -678.02627335 | 0.6429E-03 | 7.08 |
|
||
|
|
| -678.02628164 | 0.6393E-03 | 7.16 |
|
||
|
|
| -678.02622248 | 0.6342E-03 | 7.24 |
|
||
|
|
| -678.02618428 | 0.6292E-03 | 7.31 |
|
||
|
|
| -678.02616016 | 0.6250E-03 | 7.39 |
|
||
|
|
| -678.02614620 | 0.6205E-03 | 7.47 |
|
||
|
|
| -678.02610230 | 0.6156E-03 | 7.55 |
|
||
|
|
| -678.02611827 | 0.6128E-03 | 7.63 |
|
||
|
|
| -678.02611198 | 0.6100E-03 | 7.71 |
|
||
|
|
| -678.02618189 | 0.6111E-03 | 7.79 |
|
||
|
|
| -678.02615684 | 0.6065E-03 | 7.86 |
|
||
|
|
| -678.02613302 | 0.6021E-03 | 7.95 |
|
||
|
|
| -678.02608384 | 0.5969E-03 | 8.03 |
|
||
|
|
| -678.02608570 | 0.5940E-03 | 8.10 |
|
||
|
|
| -678.02615085 | 0.5903E-03 | 8.19 |
|
||
|
|
| -678.02609892 | 0.5860E-03 | 8.26 |
|
||
|
|
| -678.02608281 | 0.5829E-03 | 8.34 |
|
||
|
|
| -678.02607409 | 0.5786E-03 | 8.42 |
|
||
|
|
| -678.02608769 | 0.5759E-03 | 8.49 |
|
||
|
|
| -678.02607334 | 0.5722E-03 | 8.57 |
|
||
|
|
| -678.02604848 | 0.5678E-03 | 8.65 |
|
||
|
|
| -678.02598877 | 0.5641E-03 | 8.73 |
|
||
|
|
| -678.02598935 | 0.5636E-03 | 8.81 |
|
||
|
|
| -678.02599804 | 0.5605E-03 | 8.89 |
|
||
|
|
| -678.02599312 | 0.5575E-03 | 8.96 |
|
||
|
|
| -678.02601211 | 0.5556E-03 | 9.05 |
|
||
|
|
| -678.02597626 | 0.5519E-03 | 9.12 |
|
||
|
|
| -678.02597768 | 0.5484E-03 | 9.20 |
|
||
|
|
| -678.02596787 | 0.5447E-03 | 9.29 |
|
||
|
|
| -678.02603084 | 0.5425E-03 | 9.36 |
|
||
|
|
| -678.02603386 | 0.5399E-03 | 9.44 |
|
||
|
|
| -678.02601157 | 0.5366E-03 | 9.52 |
|
||
|
|
| -678.02616305 | 0.5370E-03 | 9.61 |
|
||
|
|
| -678.02625585 | 0.5358E-03 | 9.69 |
|
||
|
|
| -678.02622004 | 0.5332E-03 | 9.76 |
|
||
|
|
| -678.02621213 | 0.5308E-03 | 9.84 |
|
||
|
|
| -678.02620178 | 0.5281E-03 | 9.92 |
|
||
|
|
| -678.02620548 | 0.5258E-03 | 10.00 |
|
||
|
|
| -678.02625366 | 0.5265E-03 | 10.08 |
|
||
|
|
| -678.02617978 | 0.5231E-03 | 10.16 |
|
||
|
|
| -678.02610918 | 0.5193E-03 | 10.24 |
|
||
|
|
| -678.02609771 | 0.5162E-03 | 10.32 |
|
||
|
|
| -678.02613070 | 0.5139E-03 | 10.40 |
|
||
|
|
| -678.02613181 | 0.5125E-03 | 10.47 |
|
||
|
|
| -678.02609490 | 0.5096E-03 | 10.56 |
|
||
|
|
| -678.02601821 | 0.5068E-03 | 10.63 |
|
||
|
|
| -678.02602616 | 0.5048E-03 | 10.71 |
|
||
|
|
| -678.02600678 | 0.5018E-03 | 10.79 |
|
||
|
|
| -678.02603594 | 0.5006E-03 | 10.87 |
|
||
|
|
| -678.02599939 | 0.4983E-03 | 10.95 |
|
||
|
|
| -678.02597726 | 0.4961E-03 | 11.02 |
|
||
|
|
| -678.02603454 | 0.4945E-03 | 11.10 |
|
||
|
|
| -678.02600197 | 0.4914E-03 | 11.18 |
|
||
|
|
| -678.02604507 | 0.4917E-03 | 11.26 |
|
||
|
|
| -678.02609435 | 0.4901E-03 | 11.34 |
|
||
|
|
| -678.02639591 | 0.3986E-03 | 11.42 |
|
||
|
|
| -678.02644330 | 0.3984E-03 | 11.50 |
|
||
|
|
| -678.02645665 | 0.3971E-03 | 11.58 |
|
||
|
|
| -678.02640918 | 0.3947E-03 | 11.66 |
|
||
|
|
| -678.02640199 | 0.3930E-03 | 11.74 |
|
||
|
|
| -678.02640530 | 0.3911E-03 | 11.82 |
|
||
|
|
| -678.02634926 | 0.3890E-03 | 11.90 |
|
||
|
|
| -678.02638905 | 0.3876E-03 | 11.98 |
|
||
|
|
| -678.02640485 | 0.3888E-03 | 12.06 |
|
||
|
|
| -678.02636158 | 0.3869E-03 | 12.14 |
|
||
|
|
| -678.02642047 | 0.3860E-03 | 12.22 |
|
||
|
|
| -678.02637355 | 0.3843E-03 | 12.30 |
|
||
|
|
| -678.02633055 | 0.3823E-03 | 12.38 |
|
||
|
|
| -678.02634384 | 0.3811E-03 | 12.45 |
|
||
|
|
| -678.02638266 | 0.3797E-03 | 12.53 |
|
||
|
|
| -678.02639829 | 0.3780E-03 | 12.61 |
|
||
|
|
| -678.02638164 | 0.3762E-03 | 12.69 |
|
||
|
|
| -678.02638919 | 0.3748E-03 | 12.77 |
|
||
|
|
| -678.02632591 | 0.3728E-03 | 12.85 |
|
||
|
|
| -678.02632059 | 0.3714E-03 | 12.92 |
|
||
|
|
| -678.02630756 | 0.3695E-03 | 13.00 |
|
||
|
|
| -678.02630362 | 0.3688E-03 | 13.08 |
|
||
|
|
| -678.02632925 | 0.3676E-03 | 13.16 |
|
||
|
|
| -678.02633379 | 0.3661E-03 | 13.24 |
|
||
|
|
| -678.02631000 | 0.3646E-03 | 13.32 |
|
||
|
|
| -678.02628425 | 0.3629E-03 | 13.40 |
|
||
|
|
| -678.02625660 | 0.3616E-03 | 13.47 |
|
||
|
|
| -678.02624652 | 0.3616E-03 | 13.55 |
|
||
|
|
| -678.02626584 | 0.3607E-03 | 13.63 |
|
||
|
|
| -678.02629342 | 0.3597E-03 | 13.70 |
|
||
|
|
| -678.02630045 | 0.3592E-03 | 13.79 |
|
||
|
|
| -678.02629182 | 0.3579E-03 | 13.86 |
|
||
|
|
| -678.02634662 | 0.3572E-03 | 13.95 |
|
||
|
|
| -678.02633349 | 0.3558E-03 | 14.03 |
|
||
|
|
| -678.02631804 | 0.3543E-03 | 14.10 |
|
||
|
|
| -678.02629839 | 0.3532E-03 | 14.18 |
|
||
|
|
| -678.02629671 | 0.3517E-03 | 14.26 |
|
||
|
|
| -678.02632929 | 0.3508E-03 | 14.34 |
|
||
|
|
| -678.02633752 | 0.3501E-03 | 14.42 |
|
||
|
|
| -678.02634198 | 0.3490E-03 | 14.50 |
|
||
|
|
| -678.02640084 | 0.3499E-03 | 14.58 |
|
||
|
|
| -678.02637622 | 0.3486E-03 | 14.65 |
|
||
|
|
| -678.02638770 | 0.3475E-03 | 14.74 |
|
||
|
|
| -678.02636350 | 0.3466E-03 | 14.82 |
|
||
|
|
| -678.02637033 | 0.3457E-03 | 14.89 |
|
||
|
|
| -678.02636321 | 0.3443E-03 | 14.97 |
|
||
|
|
| -678.02635260 | 0.3432E-03 | 15.05 |
|
||
|
|
| -678.02632719 | 0.3418E-03 | 15.14 |
|
||
|
|
| -678.02633278 | 0.3407E-03 | 15.21 |
|
||
|
|
| -678.02629352 | 0.3390E-03 | 15.29 |
|
||
|
|
| -678.02632960 | 0.3384E-03 | 15.37 |
|
||
|
|
| -678.02632434 | 0.3372E-03 | 15.44 |
|
||
|
|
| -678.02630471 | 0.3357E-03 | 15.52 |
|
||
|
|
| -678.02638707 | 0.3374E-03 | 15.60 |
|
||
|
|
| -678.02640638 | 0.3368E-03 | 15.68 |
|
||
|
|
| -678.02640266 | 0.3357E-03 | 15.76 |
|
||
|
|
| -678.02637315 | 0.3343E-03 | 15.84 |
|
||
|
|
| -678.02637397 | 0.3334E-03 | 15.91 |
|
||
|
|
| -678.02635827 | 0.3319E-03 | 15.99 |
|
||
|
|
| -678.02636463 | 0.3305E-03 | 16.07 |
|
||
|
|
| -678.02637029 | 0.3299E-03 | 16.15 |
|
||
|
|
| -678.02636120 | 0.3290E-03 | 16.23 |
|
||
|
|
| -678.02633933 | 0.3278E-03 | 16.31 |
|
||
|
|
| -678.02632651 | 0.3266E-03 | 16.39 |
|
||
|
|
| -678.02630377 | 0.3255E-03 | 16.47 |
|
||
|
|
| -678.02627527 | 0.3242E-03 | 16.56 |
|
||
|
|
| -678.02624228 | 0.3230E-03 | 16.63 |
|
||
|
|
| -678.02621270 | 0.3218E-03 | 16.72 |
|
||
|
|
| -678.02619352 | 0.3205E-03 | 16.79 |
|
||
|
|
| -678.02618604 | 0.3197E-03 | 16.87 |
|
||
|
|
| -678.02618344 | 0.3189E-03 | 16.95 |
|
||
|
|
| -678.02615704 | 0.3175E-03 | 17.03 |
|
||
|
|
| -678.02618214 | 0.3176E-03 | 17.11 |
|
||
|
|
| -678.02617113 | 0.3166E-03 | 17.19 |
|
||
|
|
| -678.02615187 | 0.3157E-03 | 17.26 |
|
||
|
|
| -678.02612469 | 0.3147E-03 | 17.34 |
|
||
|
|
| -678.02611844 | 0.3138E-03 | 17.43 |
|
||
|
|
| -678.02613556 | 0.3130E-03 | 17.51 |
|
||
|
|
| -678.02614441 | 0.3126E-03 | 17.59 |
|
||
|
|
| -678.02613057 | 0.3116E-03 | 17.67 |
|
||
|
|
| -678.02613356 | 0.3111E-03 | 17.74 |
|
||
|
|
| -678.02611422 | 0.3101E-03 | 17.82 |
|
||
|
|
| -678.02610066 | 0.3094E-03 | 17.90 |
|
||
|
|
| -678.02615220 | 0.3100E-03 | 17.98 |
|
||
|
|
| -678.02616512 | 0.3095E-03 | 18.06 |
|
||
|
|
| -678.02617293 | 0.3090E-03 | 18.13 |
|
||
|
|
| -678.02618057 | 0.3081E-03 | 18.21 |
|
||
|
|
| -678.02618078 | 0.3074E-03 | 18.29 |
|
||
|
|
| -678.02618831 | 0.3066E-03 | 18.37 |
|
||
|
|
| -678.02620266 | 0.3062E-03 | 18.45 |
|
||
|
|
| -678.02624681 | 0.3059E-03 | 18.53 |
|
||
|
|
| -678.02621762 | 0.3049E-03 | 18.61 |
|
||
|
|
| -678.02620014 | 0.3038E-03 | 18.69 |
|
||
|
|
| -678.02620583 | 0.3031E-03 | 18.77 |
|
||
|
|
| -678.02623418 | 0.3031E-03 | 18.85 |
|
||
|
|
| -678.02621930 | 0.3022E-03 | 18.93 |
|
||
|
|
| -678.02619654 | 0.3012E-03 | 19.00 |
|
||
|
|
| -678.02619958 | 0.3005E-03 | 19.08 |
|
||
|
|
| -678.02620455 | 0.3000E-03 | 19.16 |
|
||
|
|
| -678.02621012 | 0.2994E-03 | 19.23 |
|
||
|
|
| -678.02620154 | 0.2985E-03 | 19.30 |
|
||
|
|
| -678.02619311 | 0.2981E-03 | 19.38 |
|
||
|
|
| -678.02616212 | 0.2970E-03 | 19.46 |
|
||
|
|
| -678.02616745 | 0.2962E-03 | 19.54 |
|
||
|
|
| -678.02613904 | 0.2950E-03 | 19.62 |
|
||
|
|
| -678.02612359 | 0.2940E-03 | 19.70 |
|
||
|
|
| -678.02612577 | 0.2935E-03 | 19.78 |
|
||
|
|
| -678.02612237 | 0.2927E-03 | 19.86 |
|
||
|
|
| -678.02612675 | 0.2921E-03 | 19.94 |
|
||
|
|
| -678.02611442 | 0.2912E-03 | 20.02 |
|
||
|
|
| -678.02610412 | 0.2905E-03 | 20.10 |
|
||
|
|
| -678.02611582 | 0.2900E-03 | 20.18 |
|
||
|
|
| -678.02613239 | 0.2892E-03 | 20.26 |
|
||
|
|
| -678.02614391 | 0.2886E-03 | 20.33 |
|
||
|
|
| -678.02612516 | 0.2878E-03 | 20.41 |
|
||
|
|
| -678.02612616 | 0.2870E-03 | 20.49 |
|
||
|
|
| -678.02613426 | 0.2863E-03 | 20.57 |
|
||
|
|
| -678.02612940 | 0.2853E-03 | 20.65 |
|
||
|
|
| -678.02610556 | 0.2470E-03 | 20.73 |
|
||
|
|
| -678.02610145 | 0.2464E-03 | 20.81 |
|
||
|
|
| -678.02607889 | 0.2457E-03 | 20.90 |
|
||
|
|
| -678.02606769 | 0.2449E-03 | 20.98 |
|
||
|
|
| -678.02608965 | 0.2444E-03 | 21.06 |
|
||
|
|
| -678.02608284 | 0.2435E-03 | 21.13 |
|
||
|
|
| -678.02607711 | 0.2427E-03 | 21.21 |
|
||
|
|
| -678.02609378 | 0.2421E-03 | 21.29 |
|
||
|
|
| -678.02607486 | 0.2414E-03 | 21.37 |
|
||
|
|
| -678.02607368 | 0.2408E-03 | 21.45 |
|
||
|
|
| -678.02608108 | 0.2402E-03 | 21.53 |
|
||
|
|
| -678.02608720 | 0.2397E-03 | 21.61 |
|
||
|
|
| -678.02608655 | 0.2396E-03 | 21.69 |
|
||
|
|
| -678.02610551 | 0.2392E-03 | 21.77 |
|
||
|
|
| -678.02607995 | 0.2383E-03 | 21.85 |
|
||
|
|
| -678.02605807 | 0.2375E-03 | 21.93 |
|
||
|
|
| -678.02602864 | 0.2369E-03 | 22.00 |
|
||
|
|
| -678.02603523 | 0.2365E-03 | 22.08 |
|
||
|
|
| -678.02604275 | 0.2359E-03 | 22.17 |
|
||
|
|
| -678.02606612 | 0.2360E-03 | 22.25 |
|
||
|
|
| -678.02605947 | 0.2354E-03 | 22.32 |
|
||
|
|
| -678.02603959 | 0.2347E-03 | 22.40 |
|
||
|
|
| -678.02603868 | 0.2340E-03 | 22.49 |
|
||
|
|
| -678.02604945 | 0.2337E-03 | 22.56 |
|
||
|
|
| -678.02601817 | 0.2330E-03 | 22.64 |
|
||
|
|
| -678.02603633 | 0.2329E-03 | 22.72 |
|
||
|
|
| -678.02605026 | 0.2324E-03 | 22.80 |
|
||
|
|
| -678.02603659 | 0.2317E-03 | 22.88 |
|
||
|
|
| -678.02603654 | 0.2311E-03 | 22.97 |
|
||
|
|
| -678.02603072 | 0.2305E-03 | 23.04 |
|
||
|
|
| -678.02603012 | 0.2301E-03 | 23.12 |
|
||
|
|
| -678.02604038 | 0.2298E-03 | 23.20 |
|
||
|
|
| -678.02604082 | 0.2294E-03 | 23.28 |
|
||
|
|
| -678.02607429 | 0.2293E-03 | 23.36 |
|
||
|
|
| -678.02606579 | 0.2289E-03 | 23.43 |
|
||
|
|
| -678.02607164 | 0.2286E-03 | 23.51 |
|
||
|
|
| -678.02608144 | 0.2282E-03 | 23.60 |
|
||
|
|
| -678.02607438 | 0.2276E-03 | 23.68 |
|
||
|
|
| -678.02606522 | 0.2272E-03 | 23.76 |
|
||
|
|
| -678.02607896 | 0.2267E-03 | 23.84 |
|
||
|
|
| -678.02608842 | 0.2262E-03 | 23.92 |
|
||
|
|
| -678.02607339 | 0.2257E-03 | 24.00 |
|
||
|
|
| -678.02605228 | 0.2252E-03 | 24.08 |
|
||
|
|
| -678.02606007 | 0.2247E-03 | 24.16 |
|
||
|
|
| -678.02606018 | 0.2242E-03 | 24.24 |
|
||
|
|
| -678.02606494 | 0.2238E-03 | 24.31 |
|
||
|
|
| -678.02609212 | 0.2236E-03 | 24.39 |
|
||
|
|
| -678.02609217 | 0.2232E-03 | 24.47 |
|
||
|
|
| -678.02608586 | 0.2227E-03 | 24.54 |
|
||
|
|
| -678.02608815 | 0.2222E-03 | 24.62 |
|
||
|
|
| -678.02610090 | 0.2219E-03 | 24.70 |
|
||
|
|
| -678.02609152 | 0.2214E-03 | 24.78 |
|
||
|
|
| -678.02610035 | 0.2211E-03 | 24.85 |
|
||
|
|
| -678.02609807 | 0.2207E-03 | 24.93 |
|
||
|
|
| -678.02608812 | 0.2203E-03 | 25.00 |
|
||
|
|
| -678.02607523 | 0.2197E-03 | 25.08 |
|
||
|
|
| -678.02609734 | 0.2195E-03 | 25.16 |
|
||
|
|
| -678.02607320 | 0.2188E-03 | 25.24 |
|
||
|
|
| -678.02606916 | 0.2184E-03 | 25.31 |
|
||
|
|
| -678.02605308 | 0.2179E-03 | 25.39 |
|
||
|
|
| -678.02606153 | 0.2176E-03 | 25.47 |
|
||
|
|
| -678.02605711 | 0.2170E-03 | 25.55 |
|
||
|
|
| -678.02606474 | 0.2166E-03 | 25.63 |
|
||
|
|
| -678.02605328 | 0.2161E-03 | 25.71 |
|
||
|
|
| -678.02604935 | 0.2156E-03 | 25.79 |
|
||
|
|
| -678.02605021 | 0.2153E-03 | 25.87 |
|
||
|
|
| -678.02605473 | 0.2147E-03 | 25.95 |
|
||
|
|
| -678.02606813 | 0.2144E-03 | 26.03 |
|
||
|
|
| -678.02606241 | 0.2140E-03 | 26.11 |
|
||
|
|
| -678.02605729 | 0.2136E-03 | 26.19 |
|
||
|
|
| -678.02606254 | 0.2131E-03 | 26.27 |
|
||
|
|
| -678.02608133 | 0.2127E-03 | 26.35 |
|
||
|
|
| -678.02607459 | 0.2123E-03 | 26.43 |
|
||
|
|
| -678.02604597 | 0.2117E-03 | 26.52 |
|
||
|
|
| -678.02604872 | 0.2115E-03 | 26.59 |
|
||
|
|
| -678.02605380 | 0.2111E-03 | 26.67 |
|
||
|
|
| -678.02604658 | 0.2106E-03 | 26.76 |
|
||
|
|
| -678.02605234 | 0.2102E-03 | 26.84 |
|
||
|
|
| -678.02603972 | 0.2099E-03 | 26.91 |
|
||
|
|
| -678.02602235 | 0.2093E-03 | 26.99 |
|
||
|
|
| -678.02602424 | 0.2088E-03 | 27.08 |
|
||
|
|
| -678.02599840 | 0.2082E-03 | 27.17 |
|
||
|
|
| -678.02599195 | 0.2077E-03 | 27.25 |
|
||
|
|
| -678.02599747 | 0.2073E-03 | 27.32 |
|
||
|
|
| -678.02597648 | 0.2067E-03 | 27.40 |
|
||
|
|
| -678.02597909 | 0.2064E-03 | 27.48 |
|
||
|
|
| -678.02599035 | 0.2060E-03 | 27.56 |
|
||
|
|
| -678.02600115 | 0.2055E-03 | 27.64 |
|
||
|
|
| -678.02600134 | 0.2052E-03 | 27.72 |
|
||
|
|
| -678.02608356 | 0.1905E-03 | 27.80 |
|
||
|
|
| -678.02607887 | 0.1901E-03 | 27.88 |
|
||
|
|
| -678.02608516 | 0.1899E-03 | 27.96 |
|
||
|
|
| -678.02607817 | 0.1895E-03 | 28.04 |
|
||
|
|
| -678.02606440 | 0.1891E-03 | 28.12 |
|
||
|
|
| -678.02607021 | 0.1888E-03 | 28.20 |
|
||
|
|
| -678.02607421 | 0.1885E-03 | 28.28 |
|
||
|
|
| -678.02606208 | 0.1881E-03 | 28.36 |
|
||
|
|
| -678.02607092 | 0.1879E-03 | 28.45 |
|
||
|
|
| -678.02608183 | 0.1876E-03 | 28.53 |
|
||
|
|
| -678.02609352 | 0.1874E-03 | 28.61 |
|
||
|
|
| -678.02609971 | 0.1871E-03 | 28.69 |
|
||
|
|
| -678.02609476 | 0.1867E-03 | 28.78 |
|
||
|
|
| -678.02608991 | 0.1863E-03 | 28.85 |
|
||
|
|
| -678.02608095 | 0.1860E-03 | 28.92 |
|
||
|
|
| -678.02608413 | 0.1857E-03 | 29.01 |
|
||
|
|
| -678.02608126 | 0.1853E-03 | 29.09 |
|
||
|
|
| -678.02608495 | 0.1850E-03 | 29.17 |
|
||
|
|
| -678.02606722 | 0.1846E-03 | 29.25 |
|
||
|
|
| -678.02607311 | 0.1843E-03 | 29.33 |
|
||
|
|
| -678.02608056 | 0.1840E-03 | 29.41 |
|
||
|
|
| -678.02608175 | 0.1838E-03 | 29.48 |
|
||
|
|
| -678.02609396 | 0.1838E-03 | 29.57 |
|
||
|
|
| -678.02609583 | 0.1835E-03 | 29.64 |
|
||
|
|
| -678.02609841 | 0.1833E-03 | 29.72 |
|
||
|
|
| -678.02607932 | 0.1828E-03 | 29.80 |
|
||
|
|
| -678.02608625 | 0.1825E-03 | 29.88 |
|
||
|
|
| -678.02608028 | 0.1822E-03 | 29.96 |
|
||
|
|
| -678.02608193 | 0.1819E-03 | 30.05 |
|
||
|
|
| -678.02607805 | 0.1816E-03 | 30.12 |
|
||
|
|
| -678.02606295 | 0.1813E-03 | 30.20 |
|
||
|
|
| -678.02605146 | 0.1808E-03 | 30.28 |
|
||
|
|
| -678.02605424 | 0.1805E-03 | 30.36 |
|
||
|
|
| -678.02604814 | 0.1802E-03 | 30.44 |
|
||
|
|
| -678.02604207 | 0.1798E-03 | 30.52 |
|
||
|
|
| -678.02604047 | 0.1794E-03 | 30.60 |
|
||
|
|
| -678.02603503 | 0.1791E-03 | 30.67 |
|
||
|
|
| -678.02603101 | 0.1787E-03 | 30.75 |
|
||
|
|
| -678.02602956 | 0.1784E-03 | 30.83 |
|
||
|
|
| -678.02602480 | 0.1781E-03 | 30.91 |
|
||
|
|
| -678.02603217 | 0.1780E-03 | 30.99 |
|
||
|
|
| -678.02603465 | 0.1777E-03 | 31.07 |
|
||
|
|
| -678.02604053 | 0.1775E-03 | 31.14 |
|
||
|
|
| -678.02602691 | 0.1771E-03 | 31.22 |
|
||
|
|
| -678.02604001 | 0.1769E-03 | 31.31 |
|
||
|
|
| -678.02604046 | 0.1766E-03 | 31.38 |
|
||
|
|
| -678.02603915 | 0.1764E-03 | 31.47 |
|
||
|
|
| -678.02603158 | 0.1761E-03 | 31.54 |
|
||
|
|
| -678.02604616 | 0.1758E-03 | 31.62 |
|
||
|
|
| -678.02604322 | 0.1755E-03 | 31.69 |
|
||
|
|
| -678.02603979 | 0.1752E-03 | 31.77 |
|
||
|
|
| -678.02604155 | 0.1749E-03 | 31.85 |
|
||
|
|
| -678.02603450 | 0.1746E-03 | 31.93 |
|
||
|
|
| -678.02602211 | 0.1743E-03 | 32.01 |
|
||
|
|
| -678.02601848 | 0.1741E-03 | 32.10 |
|
||
|
|
| -678.02601638 | 0.1737E-03 | 32.18 |
|
||
|
|
| -678.02600568 | 0.1734E-03 | 32.25 |
|
||
|
|
| -678.02599472 | 0.1731E-03 | 32.33 |
|
||
|
|
| -678.02599446 | 0.1729E-03 | 32.41 |
|
||
|
|
| -678.02598212 | 0.1725E-03 | 32.49 |
|
||
|
|
| -678.02598715 | 0.1724E-03 | 32.57 |
|
||
|
|
| -678.02597528 | 0.1720E-03 | 32.65 |
|
||
|
|
| -678.02596768 | 0.1716E-03 | 32.72 |
|
||
|
|
| -678.02595901 | 0.1713E-03 | 32.81 |
|
||
|
|
| -678.02595794 | 0.1711E-03 | 32.88 |
|
||
|
|
| -678.02595735 | 0.1708E-03 | 32.97 |
|
||
|
|
| -678.02595048 | 0.1705E-03 | 33.05 |
|
||
|
|
| -678.02594412 | 0.1701E-03 | 33.13 |
|
||
|
|
| -678.02593159 | 0.1698E-03 | 33.21 |
|
||
|
|
| -678.02592163 | 0.1695E-03 | 33.29 |
|
||
|
|
| -678.02591348 | 0.1693E-03 | 33.37 |
|
||
|
|
| -678.02592315 | 0.1692E-03 | 33.45 |
|
||
|
|
| -678.02591972 | 0.1689E-03 | 33.53 |
|
||
|
|
| -678.02590635 | 0.1684E-03 | 33.61 |
|
||
|
|
| -678.02588948 | 0.1580E-03 | 33.70 |
|
||
|
|
| -678.02588981 | 0.1577E-03 | 33.77 |
|
||
|
|
| -678.02588773 | 0.1574E-03 | 33.85 |
|
||
|
|
| -678.02588720 | 0.1572E-03 | 33.93 |
|
||
|
|
| -678.02588919 | 0.1570E-03 | 34.01 |
|
||
|
|
| -678.02590015 | 0.1568E-03 | 34.09 |
|
||
|
|
| -678.02589667 | 0.1566E-03 | 34.17 |
|
||
|
|
| -678.02588918 | 0.1563E-03 | 34.25 |
|
||
|
|
| -678.02588912 | 0.1560E-03 | 34.33 |
|
||
|
|
| -678.02589661 | 0.1558E-03 | 34.41 |
|
||
|
|
| -678.02590532 | 0.1557E-03 | 34.49 |
|
||
|
|
| -678.02590423 | 0.1554E-03 | 34.57 |
|
||
|
|
| -678.02591523 | 0.1552E-03 | 34.64 |
|
||
|
|
| -678.02591345 | 0.1550E-03 | 34.73 |
|
||
|
|
| -678.02590907 | 0.1547E-03 | 34.81 |
|
||
|
|
| -678.02590259 | 0.1544E-03 | 34.89 |
|
||
|
|
| -678.02590705 | 0.1542E-03 | 34.97 |
|
||
|
|
| -678.02590706 | 0.1540E-03 | 35.05 |
|
||
|
|
| -678.02591051 | 0.1538E-03 | 35.12 |
|
||
|
|
| -678.02590760 | 0.1535E-03 | 35.21 |
|
||
|
|
| -678.02589643 | 0.1533E-03 | 35.28 |
|
||
|
|
| -678.02590090 | 0.1530E-03 | 35.36 |
|
||
|
|
| -678.02590181 | 0.1528E-03 | 35.44 |
|
||
|
|
| -678.02589238 | 0.1524E-03 | 35.52 |
|
||
|
|
| -678.02588468 | 0.1522E-03 | 35.60 |
|
||
|
|
| -678.02588218 | 0.1519E-03 | 35.67 |
|
||
|
|
| -678.02589418 | 0.1519E-03 | 35.75 |
|
||
|
|
| -678.02589841 | 0.1516E-03 | 35.84 |
|
||
|
|
| -678.02589181 | 0.1513E-03 | 35.91 |
|
||
|
|
| -678.02589229 | 0.1511E-03 | 35.99 |
|
||
|
|
| -678.02588695 | 0.1509E-03 | 36.07 |
|
||
|
|
| -678.02590053 | 0.1508E-03 | 36.15 |
|
||
|
|
| -678.02590285 | 0.1505E-03 | 36.23 |
|
||
|
|
| -678.02589402 | 0.1502E-03 | 36.31 |
|
||
|
|
| -678.02588087 | 0.1499E-03 | 36.39 |
|
||
|
|
| -678.02586841 | 0.1495E-03 | 36.47 |
|
||
|
|
| -678.02586325 | 0.1493E-03 | 36.54 |
|
||
|
|
| -678.02586666 | 0.1491E-03 | 36.62 |
|
||
|
|
| -678.02585607 | 0.1489E-03 | 36.71 |
|
||
|
|
| -678.02585467 | 0.1487E-03 | 36.78 |
|
||
|
|
| -678.02585497 | 0.1485E-03 | 36.86 |
|
||
|
|
| -678.02585706 | 0.1482E-03 | 36.94 |
|
||
|
|
| -678.02584560 | 0.1479E-03 | 37.02 |
|
||
|
|
| -678.02584790 | 0.1477E-03 | 37.10 |
|
||
|
|
| -678.02583388 | 0.1475E-03 | 37.17 |
|
||
|
|
| -678.02584928 | 0.1473E-03 | 37.25 |
|
||
|
|
| -678.02584804 | 0.1471E-03 | 37.33 |
|
||
|
|
| -678.02584032 | 0.1469E-03 | 37.40 |
|
||
|
|
| -678.02583783 | 0.1466E-03 | 37.49 |
|
||
|
|
| -678.02583879 | 0.1464E-03 | 37.56 |
|
||
|
|
| -678.02584001 | 0.1462E-03 | 37.64 |
|
||
|
|
| -678.02584928 | 0.1460E-03 | 37.71 |
|
||
|
|
| -678.02583259 | 0.1458E-03 | 37.79 |
|
||
|
|
| -678.02583676 | 0.1456E-03 | 37.87 |
|
||
|
|
| -678.02584875 | 0.1456E-03 | 37.95 |
|
||
|
|
| -678.02585724 | 0.1456E-03 | 38.03 |
|
||
|
|
| -678.02585733 | 0.1454E-03 | 38.11 |
|
||
|
|
| -678.02584964 | 0.1452E-03 | 38.19 |
|
||
|
|
| -678.02584882 | 0.1451E-03 | 38.27 |
|
||
|
|
| -678.02586013 | 0.1450E-03 | 38.35 |
|
||
|
|
| -678.02587226 | 0.1448E-03 | 38.42 |
|
||
|
|
| -678.02586454 | 0.1446E-03 | 38.50 |
|
||
|
|
| -678.02586056 | 0.1445E-03 | 38.58 |
|
||
|
|
| -678.02586199 | 0.1443E-03 | 38.66 |
|
||
|
|
| -678.02599140 | 0.1389E-03 | 38.74 |
|
||
|
|
| -678.02598438 | 0.1387E-03 | 38.82 |
|
||
|
|
| -678.02598875 | 0.1385E-03 | 38.90 |
|
||
|
|
| -678.02598619 | 0.1384E-03 | 38.98 |
|
||
|
|
| -678.02598819 | 0.1382E-03 | 39.06 |
|
||
|
|
| -678.02598958 | 0.1380E-03 | 39.14 |
|
||
|
|
| -678.02599488 | 0.1379E-03 | 39.22 |
|
||
|
|
| -678.02598909 | 0.1377E-03 | 39.30 |
|
||
|
|
| -678.02598354 | 0.1375E-03 | 39.38 |
|
||
|
|
| -678.02599123 | 0.1374E-03 | 39.46 |
|
||
|
|
| -678.02599444 | 0.1372E-03 | 39.54 |
|
||
|
|
| -678.02598625 | 0.1370E-03 | 39.62 |
|
||
|
|
| -678.02598471 | 0.1367E-03 | 39.70 |
|
||
|
|
| -678.02600613 | 0.1368E-03 | 39.78 |
|
||
|
|
| -678.02600665 | 0.1365E-03 | 39.86 |
|
||
|
|
| -678.02600361 | 0.1363E-03 | 39.94 |
|
||
|
|
| -678.02601746 | 0.1361E-03 | 40.02 |
|
||
|
|
| -678.02601790 | 0.1359E-03 | 40.10 |
|
||
|
|
| -678.02602671 | 0.1357E-03 | 40.18 |
|
||
|
|
| -678.02604156 | 0.1357E-03 | 40.26 |
|
||
|
|
| -678.02605502 | 0.1356E-03 | 40.33 |
|
||
|
|
| -678.02605056 | 0.1354E-03 | 40.41 |
|
||
|
|
| -678.02604965 | 0.1351E-03 | 40.49 |
|
||
|
|
| -678.02604934 | 0.1350E-03 | 40.57 |
|
||
|
|
| -678.02604617 | 0.1347E-03 | 40.65 |
|
||
|
|
| -678.02604133 | 0.1345E-03 | 40.73 |
|
||
|
|
| -678.02604307 | 0.1343E-03 | 40.81 |
|
||
|
|
| -678.02604828 | 0.1341E-03 | 40.89 |
|
||
|
|
| -678.02604418 | 0.1339E-03 | 40.97 |
|
||
|
|
| -678.02603323 | 0.1337E-03 | 41.05 |
|
||
|
|
| -678.02602898 | 0.1335E-03 | 41.13 |
|
||
|
|
| -678.02602949 | 0.1334E-03 | 41.20 |
|
||
|
|
| -678.02603016 | 0.1332E-03 | 41.28 |
|
||
|
|
| -678.02602357 | 0.1330E-03 | 41.36 |
|
||
|
|
| -678.02602551 | 0.1328E-03 | 41.44 |
|
||
|
|
| -678.02602111 | 0.1326E-03 | 41.52 |
|
||
|
|
| -678.02601433 | 0.1324E-03 | 41.59 |
|
||
|
|
| -678.02600852 | 0.1323E-03 | 41.67 |
|
||
|
|
| -678.02600552 | 0.1321E-03 | 41.75 |
|
||
|
|
| -678.02601446 | 0.1319E-03 | 41.84 |
|
||
|
|
| -678.02601142 | 0.1317E-03 | 41.92 |
|
||
|
|
| -678.02601636 | 0.1315E-03 | 42.00 |
|
||
|
|
| -678.02601731 | 0.1313E-03 | 42.08 |
|
||
|
|
| -678.02601411 | 0.1311E-03 | 42.16 |
|
||
|
|
| -678.02601572 | 0.1309E-03 | 42.24 |
|
||
|
|
| -678.02600744 | 0.1307E-03 | 42.32 |
|
||
|
|
| -678.02600033 | 0.1305E-03 | 42.39 |
|
||
|
|
| -678.02599810 | 0.1303E-03 | 42.48 |
|
||
|
|
| -678.02599407 | 0.1301E-03 | 42.56 |
|
||
|
|
| -678.02599358 | 0.1298E-03 | 42.64 |
|
||
|
|
| -678.02599416 | 0.1297E-03 | 42.72 |
|
||
|
|
| -678.02599208 | 0.1295E-03 | 42.79 |
|
||
|
|
| -678.02603344 | 0.1248E-03 | 42.86 |
|
||
|
|
| -678.02603292 | 0.1246E-03 | 42.94 |
|
||
|
|
| -678.02603003 | 0.1245E-03 | 43.02 |
|
||
|
|
| -678.02603056 | 0.1243E-03 | 43.10 |
|
||
|
|
| -678.02601823 | 0.1241E-03 | 43.18 |
|
||
|
|
| -678.02601604 | 0.1239E-03 | 43.26 |
|
||
|
|
| -678.02600631 | 0.1236E-03 | 43.34 |
|
||
|
|
| -678.02600427 | 0.1235E-03 | 43.42 |
|
||
|
|
| -678.02600104 | 0.1233E-03 | 43.50 |
|
||
|
|
| -678.02600550 | 0.1232E-03 | 43.58 |
|
||
|
|
| -678.02600605 | 0.1229E-03 | 43.66 |
|
||
|
|
| -678.02600075 | 0.1227E-03 | 43.74 |
|
||
|
|
| -678.02599404 | 0.1225E-03 | 43.82 |
|
||
|
|
| -678.02599525 | 0.1224E-03 | 43.89 |
|
||
|
|
| -678.02599414 | 0.1222E-03 | 43.97 |
|
||
|
|
| -678.02598445 | 0.1221E-03 | 44.05 |
|
||
|
|
| -678.02598032 | 0.1219E-03 | 44.13 |
|
||
|
|
| -678.02598256 | 0.1218E-03 | 44.21 |
|
||
|
|
| -678.02597560 | 0.1215E-03 | 44.29 |
|
||
|
|
| -678.02597470 | 0.1214E-03 | 44.38 |
|
||
|
|
| -678.02598395 | 0.1213E-03 | 44.45 |
|
||
|
|
| -678.02597854 | 0.1211E-03 | 44.54 |
|
||
|
|
| -678.02597162 | 0.1209E-03 | 44.61 |
|
||
|
|
| -678.02598139 | 0.1207E-03 | 44.69 |
|
||
|
|
| -678.02598402 | 0.1206E-03 | 44.77 |
|
||
|
|
| -678.02598362 | 0.1204E-03 | 44.85 |
|
||
|
|
| -678.02599266 | 0.1203E-03 | 44.92 |
|
||
|
|
| -678.02600672 | 0.1202E-03 | 45.01 |
|
||
|
|
| -678.02601505 | 0.1201E-03 | 45.09 |
|
||
|
|
| -678.02601176 | 0.1199E-03 | 45.16 |
|
||
|
|
| -678.02601205 | 0.1198E-03 | 45.25 |
|
||
|
|
| -678.02601859 | 0.1197E-03 | 45.31 |
|
||
|
|
| -678.02601913 | 0.1195E-03 | 45.40 |
|
||
|
|
| -678.02601287 | 0.1194E-03 | 45.48 |
|
||
|
|
| -678.02601496 | 0.1192E-03 | 45.56 |
|
||
|
|
| -678.02601540 | 0.1190E-03 | 45.64 |
|
||
|
|
| -678.02602270 | 0.1189E-03 | 45.72 |
|
||
|
|
| -678.02602604 | 0.1187E-03 | 45.79 |
|
||
|
|
| -678.02602490 | 0.1186E-03 | 45.87 |
|
||
|
|
| -678.02602870 | 0.1185E-03 | 45.94 |
|
||
|
|
| -678.02601119 | 0.1183E-03 | 46.03 |
|
||
|
|
| -678.02601741 | 0.1182E-03 | 46.10 |
|
||
|
|
| -678.02602543 | 0.1181E-03 | 46.18 |
|
||
|
|
| -678.02602807 | 0.1179E-03 | 46.26 |
|
||
|
|
| -678.02603589 | 0.1179E-03 | 46.34 |
|
||
|
|
| -678.02604040 | 0.1178E-03 | 46.42 |
|
||
|
|
| -678.02603563 | 0.1175E-03 | 46.50 |
|
||
|
|
| -678.02602512 | 0.1124E-03 | 46.58 |
|
||
|
|
| -678.02602355 | 0.1122E-03 | 46.66 |
|
||
|
|
| -678.02603462 | 0.1121E-03 | 46.74 |
|
||
|
|
| -678.02603469 | 0.1120E-03 | 46.82 |
|
||
|
|
| -678.02603957 | 0.1119E-03 | 46.90 |
|
||
|
|
| -678.02603430 | 0.1118E-03 | 46.98 |
|
||
|
|
| -678.02603522 | 0.1118E-03 | 47.06 |
|
||
|
|
| -678.02603096 | 0.1117E-03 | 47.14 |
|
||
|
|
| -678.02603560 | 0.1116E-03 | 47.22 |
|
||
|
|
| -678.02605447 | 0.1115E-03 | 47.29 |
|
||
|
|
| -678.02603730 | 0.1113E-03 | 47.37 |
|
||
|
|
| -678.02602994 | 0.1111E-03 | 47.46 |
|
||
|
|
| -678.02603521 | 0.1110E-03 | 47.54 |
|
||
|
|
| -678.02603871 | 0.1109E-03 | 47.61 |
|
||
|
|
| -678.02603798 | 0.1107E-03 | 47.69 |
|
||
|
|
| -678.02603231 | 0.1106E-03 | 47.77 |
|
||
|
|
| -678.02602907 | 0.1105E-03 | 47.85 |
|
||
|
|
| -678.02603386 | 0.1103E-03 | 47.94 |
|
||
|
|
| -678.02604570 | 0.1103E-03 | 48.01 |
|
||
|
|
| -678.02604884 | 0.1102E-03 | 48.09 |
|
||
|
|
| -678.02604765 | 0.1101E-03 | 48.17 |
|
||
|
|
| -678.02605171 | 0.1100E-03 | 48.25 |
|
||
|
|
| -678.02605584 | 0.1098E-03 | 48.33 |
|
||
|
|
| -678.02606009 | 0.1097E-03 | 48.40 |
|
||
|
|
| -678.02606089 | 0.1095E-03 | 48.48 |
|
||
|
|
| -678.02605553 | 0.1094E-03 | 48.56 |
|
||
|
|
| -678.02606031 | 0.1092E-03 | 48.63 |
|
||
|
|
| -678.02606332 | 0.1091E-03 | 48.71 |
|
||
|
|
| -678.02606253 | 0.1090E-03 | 48.80 |
|
||
|
|
| -678.02604995 | 0.1088E-03 | 48.87 |
|
||
|
|
| -678.02604696 | 0.1086E-03 | 48.95 |
|
||
|
|
| -678.02604123 | 0.1085E-03 | 49.03 |
|
||
|
|
| -678.02604783 | 0.1084E-03 | 49.11 |
|
||
|
|
| -678.02604398 | 0.1082E-03 | 49.19 |
|
||
|
|
| -678.02604972 | 0.1081E-03 | 49.26 |
|
||
|
|
| -678.02605030 | 0.1080E-03 | 49.34 |
|
||
|
|
| -678.02605443 | 0.1079E-03 | 49.42 |
|
||
|
|
| -678.02605070 | 0.1078E-03 | 49.50 |
|
||
|
|
| -678.02604567 | 0.1077E-03 | 49.58 |
|
||
|
|
| -678.02604612 | 0.1075E-03 | 49.66 |
|
||
|
|
| -678.02604356 | 0.1074E-03 | 49.74 |
|
||
|
|
| -678.02604745 | 0.1073E-03 | 49.82 |
|
||
|
|
| -678.02604707 | 0.1072E-03 | 49.90 |
|
||
|
|
| -678.02602112 | 0.1034E-03 | 49.98 |
|
||
|
|
| -678.02601414 | 0.1032E-03 | 50.06 |
|
||
|
|
| -678.02601121 | 0.1031E-03 | 50.14 |
|
||
|
|
| -678.02600930 | 0.1030E-03 | 50.21 |
|
||
|
|
| -678.02601216 | 0.1028E-03 | 50.29 |
|
||
|
|
| -678.02600504 | 0.1027E-03 | 50.37 |
|
||
|
|
| -678.02601312 | 0.1026E-03 | 50.45 |
|
||
|
|
| -678.02601391 | 0.1024E-03 | 50.53 |
|
||
|
|
| -678.02602187 | 0.1023E-03 | 50.61 |
|
||
|
|
| -678.02603247 | 0.1023E-03 | 50.69 |
|
||
|
|
| -678.02603325 | 0.1022E-03 | 50.77 |
|
||
|
|
| -678.02602994 | 0.1020E-03 | 50.85 |
|
||
|
|
| -678.02603217 | 0.1019E-03 | 50.93 |
|
||
|
|
| -678.02602441 | 0.1018E-03 | 51.01 |
|
||
|
|
| -678.02602835 | 0.1016E-03 | 51.09 |
|
||
|
|
| -678.02603359 | 0.1017E-03 | 51.17 |
|
||
|
|
| -678.02603841 | 0.1015E-03 | 51.25 |
|
||
|
|
| -678.02604111 | 0.1014E-03 | 51.33 |
|
||
|
|
| -678.02604196 | 0.1013E-03 | 51.41 |
|
||
|
|
| -678.02604056 | 0.1012E-03 | 51.49 |
|
||
|
|
| -678.02604459 | 0.1011E-03 | 51.57 |
|
||
|
|
| -678.02604726 | 0.1010E-03 | 51.64 |
|
||
|
|
| -678.02605482 | 0.1011E-03 | 51.72 |
|
||
|
|
| -678.02605492 | 0.1009E-03 | 51.80 |
|
||
|
|
| -678.02605385 | 0.1008E-03 | 51.88 |
|
||
|
|
| -678.02605244 | 0.1007E-03 | 51.96 |
|
||
|
|
| -678.02605607 | 0.1005E-03 | 52.04 |
|
||
|
|
| -678.02606070 | 0.1005E-03 | 52.12 |
|
||
|
|
| -678.02606156 | 0.1003E-03 | 52.20 |
|
||
|
|
| -678.02606117 | 0.1002E-03 | 52.28 |
|
||
|
|
| -678.02607098 | 0.1001E-03 | 52.36 |
|
||
|
|
| -678.02607446 | 0.9999E-04 | 52.44 |
|
||
|
|
| -678.02607853 | 0.9989E-04 | 52.52 |
|
||
|
|
| -678.02607837 | 0.9978E-04 | 52.60 |
|
||
|
|
| -678.02608416 | 0.9977E-04 | 52.68 |
|
||
|
|
| -678.02608811 | 0.9963E-04 | 52.76 |
|
||
|
|
| -678.02608681 | 0.9948E-04 | 52.84 |
|
||
|
|
| -678.02608637 | 0.9939E-04 | 52.92 |
|
||
|
|
| -678.02610909 | 0.9666E-04 | 53.00 |
|
||
|
|
| -678.02610364 | 0.9654E-04 | 53.08 |
|
||
|
|
| -678.02609431 | 0.9639E-04 | 53.16 |
|
||
|
|
| -678.02608645 | 0.9624E-04 | 53.24 |
|
||
|
|
| -678.02608870 | 0.9611E-04 | 53.32 |
|
||
|
|
| -678.02609322 | 0.9606E-04 | 53.40 |
|
||
|
|
| -678.02609073 | 0.9592E-04 | 53.48 |
|
||
|
|
| -678.02608964 | 0.9583E-04 | 53.56 |
|
||
|
|
| -678.02608892 | 0.9573E-04 | 53.64 |
|
||
|
|
| -678.02608565 | 0.9562E-04 | 53.72 |
|
||
|
|
| -678.02608067 | 0.9551E-04 | 53.80 |
|
||
|
|
| -678.02608119 | 0.9541E-04 | 53.88 |
|
||
|
|
| -678.02608262 | 0.9529E-04 | 53.96 |
|
||
|
|
| -678.02608573 | 0.9520E-04 | 54.04 |
|
||
|
|
| -678.02607942 | 0.9504E-04 | 54.12 |
|
||
|
|
| -678.02607861 | 0.9495E-04 | 54.20 |
|
||
|
|
| -678.02608093 | 0.9481E-04 | 54.28 |
|
||
|
|
| -678.02608453 | 0.9472E-04 | 54.36 |
|
||
|
|
| -678.02608451 | 0.9461E-04 | 54.43 |
|
||
|
|
| -678.02608166 | 0.9451E-04 | 54.51 |
|
||
|
|
| -678.02607711 | 0.9438E-04 | 54.59 |
|
||
|
|
| -678.02606876 | 0.9421E-04 | 54.67 |
|
||
|
|
| -678.02606783 | 0.9414E-04 | 54.75 |
|
||
|
|
| -678.02606277 | 0.9401E-04 | 54.83 |
|
||
|
|
| -678.02606100 | 0.9390E-04 | 54.91 |
|
||
|
|
| -678.02605168 | 0.9377E-04 | 54.99 |
|
||
|
|
| -678.02605168 | 0.9367E-04 | 55.06 |
|
||
|
|
| -678.02605275 | 0.9357E-04 | 55.14 |
|
||
|
|
| -678.02605329 | 0.9346E-04 | 55.23 |
|
||
|
|
| -678.02605046 | 0.9335E-04 | 55.31 |
|
||
|
|
| -678.02605001 | 0.9323E-04 | 55.39 |
|
||
|
|
| -678.02604532 | 0.9312E-04 | 55.46 |
|
||
|
|
| -678.02604726 | 0.9304E-04 | 55.54 |
|
||
|
|
| -678.02604903 | 0.9295E-04 | 55.62 |
|
||
|
|
| -678.02607499 | 0.9057E-04 | 55.70 |
|
||
|
|
| -678.02607742 | 0.9049E-04 | 55.78 |
|
||
|
|
| -678.02607711 | 0.9038E-04 | 55.85 |
|
||
|
|
| -678.02607665 | 0.9023E-04 | 55.93 |
|
||
|
|
| -678.02608483 | 0.9022E-04 | 56.01 |
|
||
|
|
| -678.02608306 | 0.9008E-04 | 56.09 |
|
||
|
|
| -678.02608767 | 0.8996E-04 | 56.18 |
|
||
|
|
| -678.02609654 | 0.8990E-04 | 56.26 |
|
||
|
|
| -678.02609887 | 0.8983E-04 | 56.34 |
|
||
|
|
| -678.02609802 | 0.8969E-04 | 56.42 |
|
||
|
|
| -678.02610361 | 0.8964E-04 | 56.50 |
|
||
|
|
| -678.02610513 | 0.8958E-04 | 56.57 |
|
||
|
|
| -678.02610753 | 0.8948E-04 | 56.65 |
|
||
|
|
| -678.02611311 | 0.8940E-04 | 56.73 |
|
||
|
|
| -678.02611604 | 0.8929E-04 | 56.81 |
|
||
|
|
| -678.02611571 | 0.8919E-04 | 56.88 |
|
||
|
|
| -678.02611614 | 0.8908E-04 | 56.96 |
|
||
|
|
| -678.02611780 | 0.8900E-04 | 57.04 |
|
||
|
|
| -678.02612055 | 0.8888E-04 | 57.12 |
|
||
|
|
| -678.02612332 | 0.8878E-04 | 57.20 |
|
||
|
|
| -678.02612648 | 0.8870E-04 | 57.29 |
|
||
|
|
| -678.02613128 | 0.8863E-04 | 57.37 |
|
||
|
|
| -678.02613127 | 0.8851E-04 | 57.44 |
|
||
|
|
| -678.02612823 | 0.8842E-04 | 57.52 |
|
||
|
|
| -678.02612467 | 0.8833E-04 | 57.60 |
|
||
|
|
| -678.02612532 | 0.8822E-04 | 57.67 |
|
||
|
|
| -678.02612712 | 0.8811E-04 | 57.75 |
|
||
|
|
| -678.02612511 | 0.8798E-04 | 57.83 |
|
||
|
|
| -678.02612820 | 0.8789E-04 | 57.92 |
|
||
|
|
| -678.02612883 | 0.8782E-04 | 58.00 |
|
||
|
|
| -678.02612416 | 0.8770E-04 | 58.08 |
|
||
|
|
| -678.02612529 | 0.8548E-04 | 58.16 |
|
||
|
|
| -678.02612959 | 0.8540E-04 | 58.23 |
|
||
|
|
| -678.02613329 | 0.8533E-04 | 58.32 |
|
||
|
|
| -678.02613068 | 0.8519E-04 | 58.39 |
|
||
|
|
| -678.02613173 | 0.8508E-04 | 58.47 |
|
||
|
|
| -678.02613212 | 0.8497E-04 | 58.54 |
|
||
|
|
| -678.02612654 | 0.8486E-04 | 58.62 |
|
||
|
|
| -678.02612698 | 0.8474E-04 | 58.70 |
|
||
|
|
| -678.02613068 | 0.8465E-04 | 58.78 |
|
||
|
|
| -678.02613040 | 0.8456E-04 | 58.86 |
|
||
|
|
| -678.02613090 | 0.8444E-04 | 58.94 |
|
||
|
|
| -678.02612615 | 0.8431E-04 | 59.01 |
|
||
|
|
| -678.02612672 | 0.8424E-04 | 59.09 |
|
||
|
|
| -678.02612319 | 0.8413E-04 | 59.18 |
|
||
|
|
| -678.02612610 | 0.8404E-04 | 59.25 |
|
||
|
|
| -678.02612200 | 0.8392E-04 | 59.33 |
|
||
|
|
| -678.02612096 | 0.8384E-04 | 59.41 |
|
||
|
|
| -678.02611778 | 0.8375E-04 | 59.49 |
|
||
|
|
| -678.02611148 | 0.8362E-04 | 59.56 |
|
||
|
|
| -678.02611128 | 0.8352E-04 | 59.64 |
|
||
|
|
| -678.02610700 | 0.8339E-04 | 59.73 |
|
||
|
|
| -678.02610704 | 0.8331E-04 | 59.81 |
|
||
|
|
| -678.02610469 | 0.8320E-04 | 59.89 |
|
||
|
|
| -678.02610729 | 0.8311E-04 | 59.97 |
|
||
|
|
| -678.02611304 | 0.8302E-04 | 60.05 |
|
||
|
|
| -678.02611085 | 0.8291E-04 | 60.13 |
|
||
|
|
| -678.02611007 | 0.8281E-04 | 60.20 |
|
||
|
|
| -678.02610913 | 0.8272E-04 | 60.29 |
|
||
|
|
| -678.02613259 | 0.8099E-04 | 60.36 |
|
||
|
|
| -678.02613365 | 0.8091E-04 | 60.44 |
|
||
|
|
| -678.02612834 | 0.8078E-04 | 60.52 |
|
||
|
|
| -678.02613015 | 0.8068E-04 | 60.59 |
|
||
|
|
| -678.02612425 | 0.8056E-04 | 60.67 |
|
||
|
|
| -678.02612707 | 0.8050E-04 | 60.75 |
|
||
|
|
| -678.02613435 | 0.8048E-04 | 60.83 |
|
||
|
|
| -678.02613261 | 0.8035E-04 | 60.91 |
|
||
|
|
| -678.02613791 | 0.8029E-04 | 60.99 |
|
||
|
|
| -678.02613782 | 0.8018E-04 | 61.06 |
|
||
|
|
| -678.02614440 | 0.8011E-04 | 61.14 |
|
||
|
|
| -678.02614152 | 0.7997E-04 | 61.22 |
|
||
|
|
| -678.02613671 | 0.7987E-04 | 61.30 |
|
||
|
|
| -678.02614081 | 0.7977E-04 | 61.38 |
|
||
|
|
| -678.02614360 | 0.7970E-04 | 61.46 |
|
||
|
|
| -678.02614543 | 0.7963E-04 | 61.54 |
|
||
|
|
| -678.02614583 | 0.7953E-04 | 61.62 |
|
||
|
|
| -678.02614492 | 0.7945E-04 | 61.70 |
|
||
|
|
| -678.02614383 | 0.7937E-04 | 61.79 |
|
||
|
|
| -678.02614208 | 0.7926E-04 | 61.86 |
|
||
|
|
| -678.02613812 | 0.7916E-04 | 61.94 |
|
||
|
|
| -678.02613509 | 0.7907E-04 | 62.02 |
|
||
|
|
| -678.02614012 | 0.7900E-04 | 62.09 |
|
||
|
|
| -678.02614218 | 0.7893E-04 | 62.17 |
|
||
|
|
| -678.02614524 | 0.7883E-04 | 62.25 |
|
||
|
|
| -678.02614790 | 0.7879E-04 | 62.32 |
|
||
|
|
| -678.02614769 | 0.7706E-04 | 62.40 |
|
||
|
|
| -678.02614298 | 0.7697E-04 | 62.48 |
|
||
|
|
| -678.02614378 | 0.7690E-04 | 62.57 |
|
||
|
|
| -678.02614695 | 0.7682E-04 | 62.65 |
|
||
|
|
| -678.02615049 | 0.7674E-04 | 62.72 |
|
||
|
|
| -678.02614953 | 0.7665E-04 | 62.80 |
|
||
|
|
| -678.02614289 | 0.7654E-04 | 62.88 |
|
||
|
|
| -678.02614126 | 0.7645E-04 | 62.96 |
|
||
|
|
| -678.02614507 | 0.7637E-04 | 63.04 |
|
||
|
|
| -678.02615221 | 0.7631E-04 | 63.12 |
|
||
|
|
| -678.02615425 | 0.7622E-04 | 63.20 |
|
||
|
|
| -678.02615148 | 0.7613E-04 | 63.28 |
|
||
|
|
| -678.02615014 | 0.7603E-04 | 63.36 |
|
||
|
|
| -678.02614930 | 0.7595E-04 | 63.44 |
|
||
|
|
| -678.02614815 | 0.7586E-04 | 63.52 |
|
||
|
|
| -678.02614755 | 0.7576E-04 | 63.60 |
|
||
|
|
| -678.02614572 | 0.7565E-04 | 63.68 |
|
||
|
|
| -678.02614638 | 0.7559E-04 | 63.75 |
|
||
|
|
| -678.02614804 | 0.7550E-04 | 63.83 |
|
||
|
|
| -678.02614548 | 0.7538E-04 | 63.92 |
|
||
|
|
| -678.02614769 | 0.7527E-04 | 64.00 |
|
||
|
|
| -678.02614257 | 0.7515E-04 | 64.08 |
|
||
|
|
| -678.02614199 | 0.7507E-04 | 64.15 |
|
||
|
|
| -678.02614457 | 0.7502E-04 | 64.23 |
|
||
|
|
| -678.02614497 | 0.7491E-04 | 64.31 |
|
||
|
|
| -678.02615673 | 0.7304E-04 | 64.39 |
|
||
|
|
| -678.02616114 | 0.7297E-04 | 64.47 |
|
||
|
|
| -678.02616393 | 0.7287E-04 | 64.55 |
|
||
|
|
| -678.02616691 | 0.7279E-04 | 64.63 |
|
||
|
|
| -678.02616509 | 0.7270E-04 | 64.70 |
|
||
|
|
| -678.02616502 | 0.7259E-04 | 64.79 |
|
||
|
|
| -678.02616332 | 0.7249E-04 | 64.87 |
|
||
|
|
| -678.02616664 | 0.7243E-04 | 64.95 |
|
||
|
|
| -678.02616260 | 0.7234E-04 | 65.02 |
|
||
|
|
| -678.02616584 | 0.7225E-04 | 65.11 |
|
||
|
|
| -678.02616689 | 0.7218E-04 | 65.19 |
|
||
|
|
| -678.02616737 | 0.7208E-04 | 65.27 |
|
||
|
|
| -678.02616900 | 0.7201E-04 | 65.34 |
|
||
|
|
| -678.02616938 | 0.7192E-04 | 65.42 |
|
||
|
|
| -678.02616588 | 0.7183E-04 | 65.50 |
|
||
|
|
| -678.02615905 | 0.7172E-04 | 65.58 |
|
||
|
|
| -678.02615858 | 0.7163E-04 | 65.66 |
|
||
|
|
| -678.02616091 | 0.7160E-04 | 65.73 |
|
||
|
|
| -678.02616386 | 0.7159E-04 | 65.81 |
|
||
|
|
| -678.02616872 | 0.7153E-04 | 65.89 |
|
||
|
|
| -678.02617184 | 0.7143E-04 | 65.97 |
|
||
|
|
| -678.02617026 | 0.7137E-04 | 66.05 |
|
||
|
|
| -678.02616803 | 0.7131E-04 | 66.13 |
|
||
|
|
| -678.02615498 | 0.6977E-04 | 66.21 |
|
||
|
|
| -678.02614988 | 0.6969E-04 | 66.29 |
|
||
|
|
| -678.02615327 | 0.6962E-04 | 66.37 |
|
||
|
|
| -678.02615325 | 0.6951E-04 | 66.45 |
|
||
|
|
| -678.02615307 | 0.6945E-04 | 66.52 |
|
||
|
|
| -678.02614981 | 0.6937E-04 | 66.60 |
|
||
|
|
| -678.02615050 | 0.6927E-04 | 66.68 |
|
||
|
|
| -678.02615353 | 0.6922E-04 | 66.76 |
|
||
|
|
| -678.02615320 | 0.6914E-04 | 66.84 |
|
||
|
|
| -678.02615292 | 0.6904E-04 | 66.91 |
|
||
|
|
| -678.02615665 | 0.6897E-04 | 67.00 |
|
||
|
|
| -678.02615314 | 0.6887E-04 | 67.08 |
|
||
|
|
| -678.02615128 | 0.6879E-04 | 67.15 |
|
||
|
|
| -678.02615881 | 0.6876E-04 | 67.23 |
|
||
|
|
| -678.02615914 | 0.6867E-04 | 67.31 |
|
||
|
|
| -678.02615734 | 0.6858E-04 | 67.39 |
|
||
|
|
| -678.02616194 | 0.6851E-04 | 67.47 |
|
||
|
|
| -678.02616217 | 0.6846E-04 | 67.55 |
|
||
|
|
| -678.02616043 | 0.6837E-04 | 67.63 |
|
||
|
|
| -678.02616498 | 0.6831E-04 | 67.71 |
|
||
|
|
| -678.02616184 | 0.6822E-04 | 67.79 |
|
||
|
|
| -678.02615572 | 0.6697E-04 | 67.86 |
|
||
|
|
| -678.02615555 | 0.6689E-04 | 67.94 |
|
||
|
|
| -678.02615857 | 0.6680E-04 | 68.02 |
|
||
|
|
| -678.02616015 | 0.6679E-04 | 68.10 |
|
||
|
|
| -678.02615869 | 0.6669E-04 | 68.18 |
|
||
|
|
| -678.02615401 | 0.6659E-04 | 68.26 |
|
||
|
|
| -678.02615500 | 0.6651E-04 | 68.34 |
|
||
|
|
| -678.02616008 | 0.6647E-04 | 68.42 |
|
||
|
|
| -678.02616447 | 0.6642E-04 | 68.49 |
|
||
|
|
| -678.02616333 | 0.6631E-04 | 68.57 |
|
||
|
|
| -678.02616264 | 0.6623E-04 | 68.65 |
|
||
|
|
| -678.02615841 | 0.6613E-04 | 68.73 |
|
||
|
|
| -678.02616216 | 0.6608E-04 | 68.81 |
|
||
|
|
| -678.02615913 | 0.6600E-04 | 68.89 |
|
||
|
|
| -678.02615470 | 0.6592E-04 | 68.97 |
|
||
|
|
| -678.02615738 | 0.6583E-04 | 69.05 |
|
||
|
|
| -678.02615730 | 0.6575E-04 | 69.13 |
|
||
|
|
| -678.02615268 | 0.6565E-04 | 69.21 |
|
||
|
|
| -678.02615087 | 0.6558E-04 | 69.29 |
|
||
|
|
| -678.02614102 | 0.6438E-04 | 69.36 |
|
||
|
|
| -678.02613779 | 0.6431E-04 | 69.44 |
|
||
|
|
| -678.02614005 | 0.6428E-04 | 69.52 |
|
||
|
|
| -678.02614450 | 0.6422E-04 | 69.60 |
|
||
|
|
| -678.02614276 | 0.6415E-04 | 69.68 |
|
||
|
|
| -678.02614195 | 0.6407E-04 | 69.76 |
|
||
|
|
| -678.02614750 | 0.6405E-04 | 69.84 |
|
||
|
|
| -678.02614497 | 0.6395E-04 | 69.91 |
|
||
|
|
| -678.02614303 | 0.6388E-04 | 70.00 |
|
||
|
|
| -678.02614084 | 0.6379E-04 | 70.07 |
|
||
|
|
| -678.02614102 | 0.6371E-04 | 70.15 |
|
||
|
|
| -678.02614069 | 0.6364E-04 | 70.23 |
|
||
|
|
| -678.02614325 | 0.6358E-04 | 70.31 |
|
||
|
|
| -678.02614419 | 0.6351E-04 | 70.39 |
|
||
|
|
| -678.02614910 | 0.6346E-04 | 70.47 |
|
||
|
|
| -678.02615538 | 0.6358E-04 | 70.55 |
|
||
|
|
| -678.02615457 | 0.6351E-04 | 70.62 |
|
||
|
|
| -678.02615899 | 0.6348E-04 | 70.70 |
|
||
|
|
| -678.02615985 | 0.6340E-04 | 70.78 |
|
||
|
|
| -678.02616131 | 0.6231E-04 | 70.86 |
|
||
|
|
| -678.02615829 | 0.6222E-04 | 70.94 |
|
||
|
|
| -678.02615688 | 0.6216E-04 | 71.02 |
|
||
|
|
| -678.02615490 | 0.6209E-04 | 71.09 |
|
||
|
|
| -678.02615363 | 0.6201E-04 | 71.17 |
|
||
|
|
| -678.02615489 | 0.6195E-04 | 71.25 |
|
||
|
|
| -678.02615807 | 0.6188E-04 | 71.33 |
|
||
|
|
| -678.02615679 | 0.6178E-04 | 71.40 |
|
||
|
|
| -678.02615464 | 0.6169E-04 | 71.49 |
|
||
|
|
| -678.02615643 | 0.6165E-04 | 71.56 |
|
||
|
|
| -678.02615842 | 0.6159E-04 | 71.65 |
|
||
|
|
| -678.02616022 | 0.6152E-04 | 71.72 |
|
||
|
|
| -678.02615852 | 0.6146E-04 | 71.80 |
|
||
|
|
| -678.02615878 | 0.6139E-04 | 71.88 |
|
||
|
|
| -678.02615792 | 0.6132E-04 | 71.96 |
|
||
|
|
| -678.02615826 | 0.6127E-04 | 72.04 |
|
||
|
|
| -678.02615491 | 0.6121E-04 | 72.11 |
|
||
|
|
| -678.02615734 | 0.6115E-04 | 72.19 |
|
||
|
|
| -678.02615297 | 0.6105E-04 | 72.27 |
|
||
|
|
| -678.02617035 | 0.6004E-04 | 72.35 |
|
||
|
|
| -678.02616798 | 0.5995E-04 | 72.43 |
|
||
|
|
| -678.02617029 | 0.5990E-04 | 72.50 |
|
||
|
|
| -678.02616904 | 0.5981E-04 | 72.58 |
|
||
|
|
| -678.02616735 | 0.5973E-04 | 72.66 |
|
||
|
|
| -678.02616537 | 0.5965E-04 | 72.74 |
|
||
|
|
| -678.02616394 | 0.5958E-04 | 72.81 |
|
||
|
|
| -678.02616598 | 0.5950E-04 | 72.89 |
|
||
|
|
| -678.02616716 | 0.5944E-04 | 72.98 |
|
||
|
|
| -678.02616611 | 0.5936E-04 | 73.05 |
|
||
|
|
| -678.02616336 | 0.5928E-04 | 73.13 |
|
||
|
|
| -678.02616636 | 0.5923E-04 | 73.20 |
|
||
|
|
| -678.02616889 | 0.5916E-04 | 73.28 |
|
||
|
|
| -678.02616900 | 0.5911E-04 | 73.36 |
|
||
|
|
| -678.02616696 | 0.5904E-04 | 73.44 |
|
||
|
|
| -678.02616583 | 0.5896E-04 | 73.52 |
|
||
|
|
| -678.02615914 | 0.5783E-04 | 73.60 |
|
||
|
|
| -678.02615795 | 0.5776E-04 | 73.68 |
|
||
|
|
| -678.02615490 | 0.5769E-04 | 73.76 |
|
||
|
|
| -678.02615644 | 0.5760E-04 | 73.85 |
|
||
|
|
| -678.02615450 | 0.5754E-04 | 73.92 |
|
||
|
|
| -678.02615217 | 0.5747E-04 | 74.00 |
|
||
|
|
| -678.02615314 | 0.5741E-04 | 74.08 |
|
||
|
|
| -678.02615433 | 0.5735E-04 | 74.16 |
|
||
|
|
| -678.02615389 | 0.5728E-04 | 74.24 |
|
||
|
|
| -678.02615164 | 0.5718E-04 | 74.31 |
|
||
|
|
| -678.02615352 | 0.5713E-04 | 74.39 |
|
||
|
|
| -678.02615113 | 0.5706E-04 | 74.46 |
|
||
|
|
| -678.02615077 | 0.5696E-04 | 74.55 |
|
||
|
|
| -678.02615409 | 0.5691E-04 | 74.62 |
|
||
|
|
| -678.02615055 | 0.5682E-04 | 74.70 |
|
||
|
|
| -678.02615794 | 0.5592E-04 | 74.78 |
|
||
|
|
| -678.02615776 | 0.5585E-04 | 74.85 |
|
||
|
|
| -678.02615667 | 0.5577E-04 | 74.94 |
|
||
|
|
| -678.02615319 | 0.5568E-04 | 75.02 |
|
||
|
|
| -678.02615379 | 0.5562E-04 | 75.10 |
|
||
|
|
| -678.02615464 | 0.5557E-04 | 75.18 |
|
||
|
|
| -678.02615203 | 0.5550E-04 | 75.27 |
|
||
|
|
| -678.02615243 | 0.5544E-04 | 75.34 |
|
||
|
|
| -678.02615116 | 0.5536E-04 | 75.42 |
|
||
|
|
| -678.02614639 | 0.5527E-04 | 75.50 |
|
||
|
|
| -678.02614791 | 0.5521E-04 | 75.58 |
|
||
|
|
| -678.02615026 | 0.5511E-04 | 75.65 |
|
||
|
|
| -678.02614942 | 0.5503E-04 | 75.73 |
|
||
|
|
| -678.02614673 | 0.5497E-04 | 75.81 |
|
||
|
|
| -678.02614232 | 0.5402E-04 | 75.89 |
|
||
|
|
| -678.02613952 | 0.5396E-04 | 75.97 |
|
||
|
|
| -678.02613960 | 0.5388E-04 | 76.04 |
|
||
|
|
| -678.02614138 | 0.5380E-04 | 76.12 |
|
||
|
|
| -678.02613691 | 0.5372E-04 | 76.20 |
|
||
|
|
| -678.02613509 | 0.5364E-04 | 76.27 |
|
||
|
|
| -678.02613559 | 0.5357E-04 | 76.35 |
|
||
|
|
| -678.02613508 | 0.5351E-04 | 76.43 |
|
||
|
|
| -678.02613130 | 0.5346E-04 | 76.51 |
|
||
|
|
| -678.02613221 | 0.5338E-04 | 76.59 |
|
||
|
|
| -678.02612745 | 0.5331E-04 | 76.67 |
|
||
|
|
| -678.02612716 | 0.5324E-04 | 76.75 |
|
||
|
|
| -678.02613130 | 0.5234E-04 | 76.83 |
|
||
|
|
| -678.02613110 | 0.5229E-04 | 76.91 |
|
||
|
|
| -678.02613012 | 0.5219E-04 | 76.99 |
|
||
|
|
| -678.02612791 | 0.5210E-04 | 77.07 |
|
||
|
|
| -678.02612558 | 0.5204E-04 | 77.15 |
|
||
|
|
| -678.02612552 | 0.5197E-04 | 77.23 |
|
||
|
|
| -678.02612447 | 0.5191E-04 | 77.30 |
|
||
|
|
| -678.02612108 | 0.5184E-04 | 77.38 |
|
||
|
|
| -678.02612098 | 0.5174E-04 | 77.46 |
|
||
|
|
| -678.02612094 | 0.5168E-04 | 77.54 |
|
||
|
|
| -678.02612232 | 0.5161E-04 | 77.62 |
|
||
|
|
| -678.02612355 | 0.5155E-04 | 77.71 |
|
||
|
|
| -678.02612059 | 0.5069E-04 | 77.79 |
|
||
|
|
| -678.02611880 | 0.5060E-04 | 77.86 |
|
||
|
|
| -678.02612063 | 0.5055E-04 | 77.94 |
|
||
|
|
| -678.02611786 | 0.5047E-04 | 78.02 |
|
||
|
|
| -678.02611466 | 0.5036E-04 | 78.10 |
|
||
|
|
| -678.02611630 | 0.5032E-04 | 78.19 |
|
||
|
|
| -678.02611470 | 0.5026E-04 | 78.26 |
|
||
|
|
| -678.02611478 | 0.5020E-04 | 78.34 |
|
||
|
|
| -678.02612004 | 0.5015E-04 | 78.42 |
|
||
|
|
| -678.02612418 | 0.5010E-04 | 78.49 |
|
||
|
|
| -678.02612357 | 0.5002E-04 | 78.57 |
|
||
|
|
| -678.02612293 | 0.4995E-04 | 78.65 |
|
||
|
|
| -678.02613445 | 0.4907E-04 | 78.73 |
|
||
|
|
| -678.02613221 | 0.4900E-04 | 78.81 |
|
||
|
|
| -678.02613527 | 0.4894E-04 | 78.89 |
|
||
|
|
| -678.02613702 | 0.4888E-04 | 78.97 |
|
||
|
|
| -678.02613896 | 0.4881E-04 | 79.05 |
|
||
|
|
| -678.02613684 | 0.4873E-04 | 79.13 |
|
||
|
|
| -678.02613470 | 0.4867E-04 | 79.21 |
|
||
|
|
| -678.02613781 | 0.4861E-04 | 79.28 |
|
||
|
|
| -678.02613974 | 0.4856E-04 | 79.36 |
|
||
|
|
| -678.02614119 | 0.4849E-04 | 79.44 |
|
||
|
|
| -678.02614307 | 0.4843E-04 | 79.52 |
|
||
|
|
| -678.02614297 | 0.4838E-04 | 79.59 |
|
||
|
|
| -678.02613973 | 0.4753E-04 | 79.67 |
|
||
|
|
| -678.02614170 | 0.4746E-04 | 79.75 |
|
||
|
|
| -678.02614230 | 0.4742E-04 | 79.83 |
|
||
|
|
| -678.02614456 | 0.4737E-04 | 79.90 |
|
||
|
|
| -678.02614842 | 0.4732E-04 | 79.98 |
|
||
|
|
| -678.02614726 | 0.4726E-04 | 80.06 |
|
||
|
|
| -678.02614741 | 0.4721E-04 | 80.14 |
|
||
|
|
| -678.02615364 | 0.4719E-04 | 80.22 |
|
||
|
|
| -678.02615748 | 0.4714E-04 | 80.30 |
|
||
|
|
| -678.02615762 | 0.4709E-04 | 80.38 |
|
||
|
|
| -678.02616047 | 0.4702E-04 | 80.45 |
|
||
|
|
| -678.02616411 | 0.4630E-04 | 80.53 |
|
||
|
|
| -678.02616417 | 0.4623E-04 | 80.61 |
|
||
|
|
| -678.02616231 | 0.4616E-04 | 80.69 |
|
||
|
|
| -678.02616318 | 0.4611E-04 | 80.77 |
|
||
|
|
| -678.02616480 | 0.4603E-04 | 80.84 |
|
||
|
|
| -678.02616143 | 0.4598E-04 | 80.92 |
|
||
|
|
| -678.02616482 | 0.4592E-04 | 81.00 |
|
||
|
|
| -678.02616304 | 0.4587E-04 | 81.08 |
|
||
|
|
| -678.02616319 | 0.4583E-04 | 81.15 |
|
||
|
|
| -678.02616463 | 0.4580E-04 | 81.23 |
|
||
|
|
| -678.02616151 | 0.4573E-04 | 81.31 |
|
||
|
|
| -678.02615473 | 0.4498E-04 | 81.39 |
|
||
|
|
| -678.02615426 | 0.4491E-04 | 81.46 |
|
||
|
|
| -678.02615121 | 0.4485E-04 | 81.54 |
|
||
|
|
| -678.02615338 | 0.4481E-04 | 81.62 |
|
||
|
|
| -678.02615470 | 0.4474E-04 | 81.70 |
|
||
|
|
| -678.02615448 | 0.4469E-04 | 81.78 |
|
||
|
|
| -678.02615370 | 0.4464E-04 | 81.86 |
|
||
|
|
| -678.02615460 | 0.4459E-04 | 81.94 |
|
||
|
|
| -678.02615394 | 0.4454E-04 | 82.01 |
|
||
|
|
| -678.02615664 | 0.4451E-04 | 82.09 |
|
||
|
|
| -678.02615046 | 0.4362E-04 | 82.17 |
|
||
|
|
| -678.02615045 | 0.4357E-04 | 82.25 |
|
||
|
|
| -678.02615281 | 0.4353E-04 | 82.33 |
|
||
|
|
| -678.02615124 | 0.4346E-04 | 82.41 |
|
||
|
|
| -678.02615002 | 0.4338E-04 | 82.49 |
|
||
|
|
| -678.02615271 | 0.4335E-04 | 82.57 |
|
||
|
|
| -678.02615277 | 0.4328E-04 | 82.65 |
|
||
|
|
| -678.02615360 | 0.4324E-04 | 82.72 |
|
||
|
|
| -678.02615376 | 0.4317E-04 | 82.80 |
|
||
|
|
| -678.02615303 | 0.4252E-04 | 82.88 |
|
||
|
|
| -678.02615138 | 0.4244E-04 | 82.96 |
|
||
|
|
| -678.02615067 | 0.4237E-04 | 83.04 |
|
||
|
|
| -678.02614987 | 0.4230E-04 | 83.12 |
|
||
|
|
| -678.02615401 | 0.4224E-04 | 83.20 |
|
||
|
|
| -678.02614989 | 0.4217E-04 | 83.28 |
|
||
|
|
| -678.02615106 | 0.4213E-04 | 83.36 |
|
||
|
|
| -678.02615319 | 0.4206E-04 | 83.44 |
|
||
|
|
| -678.02615486 | 0.4141E-04 | 83.51 |
|
||
|
|
| -678.02615419 | 0.4135E-04 | 83.60 |
|
||
|
|
| -678.02615386 | 0.4130E-04 | 83.67 |
|
||
|
|
| -678.02615093 | 0.4124E-04 | 83.75 |
|
||
|
|
| -678.02615199 | 0.4119E-04 | 83.84 |
|
||
|
|
| -678.02615223 | 0.4112E-04 | 83.91 |
|
||
|
|
| -678.02615326 | 0.4107E-04 | 83.99 |
|
||
|
|
| -678.02615615 | 0.4100E-04 | 84.07 |
|
||
|
|
| -678.02615165 | 0.4034E-04 | 84.15 |
|
||
|
|
| -678.02614927 | 0.4029E-04 | 84.23 |
|
||
|
|
| -678.02614987 | 0.4021E-04 | 84.31 |
|
||
|
|
| -678.02615164 | 0.4016E-04 | 84.39 |
|
||
|
|
| -678.02615207 | 0.4010E-04 | 84.46 |
|
||
|
|
| -678.02615418 | 0.4004E-04 | 84.54 |
|
||
|
|
| -678.02615092 | 0.3997E-04 | 84.62 |
|
||
|
|
| -678.02616582 | 0.3944E-04 | 84.70 |
|
||
|
|
| -678.02616775 | 0.3939E-04 | 84.77 |
|
||
|
|
| -678.02617019 | 0.3935E-04 | 84.85 |
|
||
|
|
| -678.02617126 | 0.3931E-04 | 84.93 |
|
||
|
|
| -678.02617128 | 0.3927E-04 | 85.01 |
|
||
|
|
| -678.02617002 | 0.3919E-04 | 85.09 |
|
||
|
|
| -678.02617075 | 0.3911E-04 | 85.17 |
|
||
|
|
| -678.02617422 | 0.3904E-04 | 85.25 |
|
||
|
|
| -678.02618247 | 0.3847E-04 | 85.33 |
|
||
|
|
| -678.02618352 | 0.3840E-04 | 85.40 |
|
||
|
|
| -678.02618190 | 0.3834E-04 | 85.48 |
|
||
|
|
| -678.02617939 | 0.3828E-04 | 85.56 |
|
||
|
|
| -678.02618154 | 0.3822E-04 | 85.64 |
|
||
|
|
| -678.02617862 | 0.3815E-04 | 85.72 |
|
||
|
|
| -678.02617777 | 0.3807E-04 | 85.80 |
|
||
|
|
| -678.02617404 | 0.3749E-04 | 85.87 |
|
||
|
|
| -678.02617603 | 0.3744E-04 | 85.95 |
|
||
|
|
| -678.02617808 | 0.3737E-04 | 86.03 |
|
||
|
|
| -678.02618080 | 0.3733E-04 | 86.11 |
|
||
|
|
| -678.02617940 | 0.3726E-04 | 86.19 |
|
||
|
|
| -678.02617986 | 0.3720E-04 | 86.27 |
|
||
|
|
| -678.02617795 | 0.3714E-04 | 86.34 |
|
||
|
|
| -678.02617908 | 0.3662E-04 | 86.42 |
|
||
|
|
| -678.02617793 | 0.3655E-04 | 86.50 |
|
||
|
|
| -678.02617915 | 0.3651E-04 | 86.58 |
|
||
|
|
| -678.02617719 | 0.3643E-04 | 86.66 |
|
||
|
|
| -678.02617724 | 0.3637E-04 | 86.74 |
|
||
|
|
| -678.02617452 | 0.3631E-04 | 86.82 |
|
||
|
|
| -678.02617518 | 0.3582E-04 | 86.90 |
|
||
|
|
| -678.02617712 | 0.3577E-04 | 86.97 |
|
||
|
|
| -678.02617633 | 0.3572E-04 | 87.05 |
|
||
|
|
| -678.02617535 | 0.3565E-04 | 87.13 |
|
||
|
|
| -678.02617734 | 0.3563E-04 | 87.21 |
|
||
|
|
| -678.02617815 | 0.3556E-04 | 87.29 |
|
||
|
|
| -678.02618018 | 0.3553E-04 | 87.37 |
|
||
|
|
| -678.02617850 | 0.3504E-04 | 87.45 |
|
||
|
|
| -678.02618020 | 0.3501E-04 | 87.52 |
|
||
|
|
| -678.02617940 | 0.3494E-04 | 87.61 |
|
||
|
|
| -678.02618233 | 0.3492E-04 | 87.68 |
|
||
|
|
| -678.02618474 | 0.3494E-04 | 87.76 |
|
||
|
|
| -678.02618518 | 0.3488E-04 | 87.84 |
|
||
|
|
| -678.02618727 | 0.3443E-04 | 87.92 |
|
||
|
|
| -678.02618547 | 0.3437E-04 | 88.00 |
|
||
|
|
| -678.02618445 | 0.3430E-04 | 88.08 |
|
||
|
|
| -678.02618127 | 0.3422E-04 | 88.16 |
|
||
|
|
| -678.02618363 | 0.3417E-04 | 88.24 |
|
||
|
|
| -678.02617928 | 0.3371E-04 | 88.32 |
|
||
|
|
| -678.02617870 | 0.3365E-04 | 88.39 |
|
||
|
|
| -678.02617628 | 0.3358E-04 | 88.47 |
|
||
|
|
| -678.02617627 | 0.3351E-04 | 88.55 |
|
||
|
|
| -678.02617889 | 0.3345E-04 | 88.63 |
|
||
|
|
| -678.02617785 | 0.3338E-04 | 88.71 |
|
||
|
|
| -678.02618560 | 0.3297E-04 | 88.78 |
|
||
|
|
| -678.02618771 | 0.3294E-04 | 88.86 |
|
||
|
|
| -678.02618681 | 0.3287E-04 | 88.94 |
|
||
|
|
| -678.02618672 | 0.3282E-04 | 89.02 |
|
||
|
|
| -678.02618357 | 0.3274E-04 | 89.10 |
|
||
|
|
| -678.02618492 | 0.3232E-04 | 89.18 |
|
||
|
|
| -678.02618371 | 0.3227E-04 | 89.26 |
|
||
|
|
| -678.02618050 | 0.3219E-04 | 89.33 |
|
||
|
|
| -678.02618041 | 0.3212E-04 | 89.41 |
|
||
|
|
| -678.02618180 | 0.3206E-04 | 89.49 |
|
||
|
|
| -678.02618088 | 0.3200E-04 | 89.57 |
|
||
|
|
| -678.02617848 | 0.3158E-04 | 89.65 |
|
||
|
|
| -678.02617863 | 0.3152E-04 | 89.73 |
|
||
|
|
| -678.02618032 | 0.3146E-04 | 89.80 |
|
||
|
|
| -678.02617879 | 0.3138E-04 | 89.88 |
|
||
|
|
| -678.02617776 | 0.3133E-04 | 89.96 |
|
||
|
|
| -678.02617076 | 0.3088E-04 | 90.04 |
|
||
|
|
| -678.02617168 | 0.3082E-04 | 90.11 |
|
||
|
|
| -678.02616965 | 0.3076E-04 | 90.19 |
|
||
|
|
| -678.02616714 | 0.3071E-04 | 90.27 |
|
||
|
|
| -678.02616596 | 0.3064E-04 | 90.35 |
|
||
|
|
| -678.02616625 | 0.3014E-04 | 90.43 |
|
||
|
|
| -678.02616327 | 0.3009E-04 | 90.50 |
|
||
|
|
| -678.02616232 | 0.3002E-04 | 90.58 |
|
||
|
|
| -678.02616184 | 0.2997E-04 | 90.66 |
|
||
|
|
| -678.02615604 | 0.2953E-04 | 90.74 |
|
||
|
|
| -678.02615556 | 0.2947E-04 | 90.82 |
|
||
|
|
| -678.02615670 | 0.2941E-04 | 90.89 |
|
||
|
|
| -678.02615649 | 0.2936E-04 | 90.97 |
|
||
|
|
| -678.02616310 | 0.2938E-04 | 91.05 |
|
||
|
|
| -678.02616245 | 0.2888E-04 | 91.13 |
|
||
|
|
| -678.02616312 | 0.2884E-04 | 91.20 |
|
||
|
|
| -678.02616365 | 0.2879E-04 | 91.28 |
|
||
|
|
| -678.02616312 | 0.2871E-04 | 91.36 |
|
||
|
|
| -678.02616086 | 0.2833E-04 | 91.44 |
|
||
|
|
| -678.02615771 | 0.2825E-04 | 91.51 |
|
||
|
|
| -678.02615626 | 0.2818E-04 | 91.59 |
|
||
|
|
| -678.02615931 | 0.2814E-04 | 91.66 |
|
||
|
|
| -678.02616887 | 0.2780E-04 | 91.74 |
|
||
|
|
| -678.02617029 | 0.2774E-04 | 91.82 |
|
||
|
|
| -678.02617612 | 0.2777E-04 | 91.90 |
|
||
|
|
| -678.02617396 | 0.2737E-04 | 91.97 |
|
||
|
|
| -678.02617399 | 0.2732E-04 | 92.05 |
|
||
|
|
| -678.02617014 | 0.2725E-04 | 92.13 |
|
||
|
|
| -678.02616998 | 0.2718E-04 | 92.21 |
|
||
|
|
| -678.02616179 | 0.2668E-04 | 92.29 |
|
||
|
|
| -678.02616234 | 0.2662E-04 | 92.37 |
|
||
|
|
| -678.02616124 | 0.2657E-04 | 92.45 |
|
||
|
|
| -678.02616000 | 0.2651E-04 | 92.53 |
|
||
|
|
| -678.02616198 | 0.2611E-04 | 92.60 |
|
||
|
|
| -678.02616136 | 0.2604E-04 | 92.68 |
|
||
|
|
| -678.02616130 | 0.2597E-04 | 92.76 |
|
||
|
|
| -678.02616185 | 0.2591E-04 | 92.84 |
|
||
|
|
| -678.02616177 | 0.2548E-04 | 92.91 |
|
||
|
|
| -678.02616136 | 0.2541E-04 | 92.99 |
|
||
|
|
| -678.02616314 | 0.2537E-04 | 93.07 |
|
||
|
|
| -678.02617021 | 0.2499E-04 | 93.14 |
|
||
|
|
| -678.02616943 | 0.2494E-04 | 93.22 |
|
||
|
|
| -678.02617273 | 0.2492E-04 | 93.30 |
|
||
|
|
| -678.02617500 | 0.2488E-04 | 93.38 |
|
||
|
|
| -678.02617300 | 0.2448E-04 | 93.46 |
|
||
|
|
| -678.02617302 | 0.2442E-04 | 93.54 |
|
||
|
|
| -678.02617209 | 0.2439E-04 | 93.61 |
|
||
|
|
| -678.02617414 | 0.2406E-04 | 93.69 |
|
||
|
|
| -678.02617676 | 0.2410E-04 | 93.77 |
|
||
|
|
| -678.02617562 | 0.2406E-04 | 93.85 |
|
||
|
|
| -678.02617938 | 0.2373E-04 | 93.93 |
|
||
|
|
| -678.02618064 | 0.2368E-04 | 94.01 |
|
||
|
|
| -678.02618173 | 0.2362E-04 | 94.08 |
|
||
|
|
| -678.02618058 | 0.2323E-04 | 94.16 |
|
||
|
|
| -678.02618107 | 0.2316E-04 | 94.24 |
|
||
|
|
| -678.02618296 | 0.2310E-04 | 94.32 |
|
||
|
|
| -678.02618398 | 0.2280E-04 | 94.39 |
|
||
|
|
| -678.02618232 | 0.2273E-04 | 94.47 |
|
||
|
|
| -678.02618422 | 0.2270E-04 | 94.55 |
|
||
|
|
| -678.02618516 | 0.2235E-04 | 94.63 |
|
||
|
|
| -678.02618629 | 0.2229E-04 | 94.71 |
|
||
|
|
| -678.02618629 | 0.2223E-04 | 94.79 |
|
||
|
|
| -678.02618365 | 0.2188E-04 | 94.87 |
|
||
|
|
| -678.02618400 | 0.2183E-04 | 94.95 |
|
||
|
|
| -678.02618779 | 0.2150E-04 | 95.03 |
|
||
|
|
| -678.02618830 | 0.2145E-04 | 95.11 |
|
||
|
|
| -678.02618978 | 0.2147E-04 | 95.18 |
|
||
|
|
| -678.02619583 | 0.2111E-04 | 95.26 |
|
||
|
|
| -678.02619640 | 0.2104E-04 | 95.34 |
|
||
|
|
| -678.02619921 | 0.2067E-04 | 95.42 |
|
||
|
|
| -678.02619815 | 0.2060E-04 | 95.49 |
|
||
|
|
| -678.02619776 | 0.2054E-04 | 95.57 |
|
||
|
|
| -678.02620404 | 0.2023E-04 | 95.65 |
|
||
|
|
| -678.02620317 | 0.2015E-04 | 95.73 |
|
||
|
|
| -678.02619689 | 0.1986E-04 | 95.81 |
|
||
|
|
| -678.02619689 | 0.1980E-04 | 95.89 |
|
||
|
|
| -678.02619850 | 0.1951E-04 | 95.97 |
|
||
|
|
| -678.02619782 | 0.1945E-04 | 96.05 |
|
||
|
|
| -678.02619230 | 0.1917E-04 | 96.13 |
|
||
|
|
| -678.02619228 | 0.1912E-04 | 96.21 |
|
||
|
|
| -678.02619382 | 0.1886E-04 | 96.28 |
|
||
|
|
| -678.02619348 | 0.1881E-04 | 96.36 |
|
||
|
|
| -678.02619157 | 0.1854E-04 | 96.44 |
|
||
|
|
| -678.02619041 | 0.1846E-04 | 96.51 |
|
||
|
|
| -678.02619367 | 0.1816E-04 | 96.59 |
|
||
|
|
| -678.02619373 | 0.1811E-04 | 96.67 |
|
||
|
|
| -678.02619115 | 0.1784E-04 | 96.74 |
|
||
|
|
| -678.02619245 | 0.1777E-04 | 96.82 |
|
||
|
|
| -678.02619253 | 0.1751E-04 | 96.90 |
|
||
|
|
| -678.02619672 | 0.1752E-04 | 96.98 |
|
||
|
|
| -678.02619439 | 0.1725E-04 | 97.06 |
|
||
|
|
| -678.02619572 | 0.1702E-04 | 97.14 |
|
||
|
|
| -678.02619563 | 0.1697E-04 | 97.22 |
|
||
|
|
| -678.02619526 | 0.1673E-04 | 97.29 |
|
||
|
|
| -678.02619687 | 0.1669E-04 | 97.37 |
|
||
|
|
| -678.02619812 | 0.1645E-04 | 97.45 |
|
||
|
|
| -678.02619809 | 0.1639E-04 | 97.52 |
|
||
|
|
| -678.02619166 | 0.1605E-04 | 97.60 |
|
||
|
|
| -678.02619434 | 0.1577E-04 | 97.68 |
|
||
|
|
| -678.02619324 | 0.1569E-04 | 97.76 |
|
||
|
|
| -678.02619365 | 0.1543E-04 | 97.84 |
|
||
|
|
| -678.02619607 | 0.1512E-04 | 97.92 |
|
||
|
|
| -678.02619644 | 0.1506E-04 | 97.99 |
|
||
|
|
| -678.02619676 | 0.1462E-04 | 98.07 |
|
||
|
|
| -678.02619464 | 0.1412E-04 | 98.15 |
|
||
|
|
| -678.02619330 | 0.1404E-04 | 98.22 |
|
||
|
|
| -678.02618564 | 0.1321E-04 | 98.30 |
|
||
|
|
| -678.02618389 | 0.1254E-04 | 98.38 |
|
||
|
|
| -678.02618403 | 0.1248E-04 | 98.45 |
|
||
|
|
| -678.02618872 | 0.1208E-04 | 98.53 |
|
||
|
|
| -678.02618541 | 0.1160E-04 | 98.61 |
|
||
|
|
| -678.02618790 | 0.1158E-04 | 98.69 |
|
||
|
|
| -678.02618850 | 0.1098E-04 | 98.76 |
|
||
|
|
| -678.02618992 | 0.1039E-04 | 98.84 |
|
||
|
|
| -678.02618425 | 0.9926E-05 | 98.92 |
|
||
|
|
| -678.02618449 | 0.9871E-05 | 99.00 |
|
||
|
|
| -678.02618196 | 0.9397E-05 | 99.07 |
|
||
|
|
| -678.02618322 | 0.8616E-05 | 99.15 |
|
||
|
|
| -678.02618705 | 0.8099E-05 | 99.23 |
|
||
|
|
| -678.02618758 | 0.8081E-05 | 99.31 |
|
||
|
|
| -678.02618891 | 0.7384E-05 | 99.39 |
|
||
|
|
| -678.02618188 | 0.5774E-05 | 99.46 |
|
||
|
|
| -678.02618004 | 0.4525E-05 | 99.54 |
|
||
|
|
| -678.02617763 | 0.3286E-05 | 99.62 |
|
||
|
|
| -678.02617839 | 0.3286E-05 | 99.69 |
|
||
|
|
| -678.02617826 | 0.1864E-05 | 99.77 |
|
||
|
|
| -678.02617811 | 0.1849E-05 | 99.85 |
|
||
|
|
| -678.02617949 | 0.1036E-05 | 99.92 |
|
||
|
|
|---------------+------------+-------|
|
||
|
|
|
||
|
|
Time: 1328.17061614990 s
|
||
|
|
|
||
|
|
E(CCSD(T)) = -678.026179485578 Ha
|
||
|
|
E(T) = -0.088560748615 Ha
|
||
|
|
Correlation = -2.231076152399 Ha
|
||
|
|
|
||
|
|
|
||
|
|
#+begin_src gnuplot :var data=caffeine_svp :results file :file caffeine_svp.png
|
||
|
|
reset
|
||
|
|
set grid
|
||
|
|
set format y "%10.4f"
|
||
|
|
set ylabel "(T) (a.u)"
|
||
|
|
set xlabel "Wall clock time (s)"
|
||
|
|
set yrange[-678.027:-678.025]
|
||
|
|
plot data using :1:2 w errorlines notitle, -678.026179485578 notitle
|
||
|
|
#+end_src
|
||
|
|
|
||
|
|
#+RESULTS:
|
||
|
|
[[file:caffeine_svp.png]]
|
||
|
|
|
||
|
|
* Export :noexport:
|
||
|
|
#+BEGIN_SRC elisp :output none
|
||
|
|
(setq org-latex-listings 'minted
|
||
|
|
org-latex-packages-alist '(("" "minted"))
|
||
|
|
org-latex-minted-options
|
||
|
|
'(("frame" "lines")
|
||
|
|
("fontsize" "\\scriptsize"))
|
||
|
|
org-latex-to-pdf-process
|
||
|
|
'("pdflatex -interaction nonstopmode -shell-escape -output-directory %o %f"
|
||
|
|
"pdflatex -interaction nonstopmode -shell-escape -output-directory %o %f"))
|
||
|
|
|
||
|
|
(org-latex-export-to-pdf)
|
||
|
|
#+END_SRC
|
||
|
|
|
||
|
|
#+RESULTS:
|
||
|
|
: /home/scemama/TripleStoch/triples.pdf
|
||
|
|
|
||
|
|
#+BEGIN_SRC bash :results output
|
||
|
|
pdflatex -interaction nonstopmode -shell-escape triples.tex
|
||
|
|
#+END_SRC
|
||
|
|
|
||
|
|
#+RESULTS:
|