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Currently, all guards in place have acquired a basic education with the bare minimum being the high school level of education. This type of job requires one to have a sharp mind that can fully digest the situations at hand and have a quick sound judgment that ensures that the situation does not get out of hand due to their poor judgment. It has been noted that a large number of people with a high level of education also turn up for such jobs.

In all malls and major buildings with major traffic of cars into and out of them it turns out that the guards are in charge in this case. They have to ensure that the identities of the cars are fully displayed and visible at any point in time. They also have to have an access control for the premises in question at all times.

As earlier illustrated these officers primary duty is the prevention and deterrence of crime. They also enforce company rules in relation to all safety matters in place. Their presence is of importance in any modern society in existence.

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Quantum chemistry structures and properties of 134 kilo molecules

AbstractComputational de novo design of new drugs and materials requires rigorous and unbiased exploration of chemical compound space. However, large uncharted territories persist due to its size scaling combinatorially with molecular size. We report computed geometric, energetic, electronic, and thermodynamic properties for 134k stable small organic molecules made up of CHONF. These molecules correspond to the subset of all 133,885 species with up to nine heavy atoms (CONF) out of the GDB 17 chemical universe of 166 billion organic molecules. We report geometries minimal in energy, corresponding harmonic frequencies, dipole moments, polarizabilities, along with energies, enthalpies, and free energies of atomization. All properties were calculated at the B3LYP/6 31G(2df,p) level of quantum chemistry. Furthermore, for the predominant stoichiometry, C7H10O2, there are 6,095 constitutional isomers among the 134k molecules. We report energies, enthalpies, and free energies of atomization at the more accurate G4MP2 level of theory for all of them. As such, this data set provides quantum chemical properties for a relevant, consistent, and comprehensive chemical space of small organic molecules. High throughput screening represents the most straightforward approach towards materials design1. However, it presupposes that all assumptions and approximations inherent to the employed modeling techniques are applicable to the entire chemical compound space, which is the space populated by all stable molecules or materials2. Furthermore, due to the combinatorial scaling of chemical space with molecular size, it is difficult to explore or even navigate. Conclusive insights about the domain of applicability (transferability) are lacking even for the most popular first principle quantum chemistry methods. For example, the reliability and accuracy of density functional theory is known to dramatically depend on chemical composition and atomistic configurations3, highlighting the importance of reliable experimental4 or high level quantum chemistry state of the art results5,6. Unfortunately, the systems reported are typically small, which implies the existence of severe selection bias. One can therefore question how representative they are. Reymond, J. L. Virtual exploration of the small molecule chemical universe below 160 daltons. Angew. Chem. Int. Ed. 44, 1504 1508 (2005). Grimme, S. Mindless DFT benchmarking. J. Chem. Theory Comput. 5, 993 1003 (2009). M., Contreras Garca, J., Wipf, P., Yang, W. Beratan, D. N. Stochastic voyages into uncharted chemical space produce a representative library of all possible drug like compounds. J. Am. Chem. Soc. 19, 7296 7303 (2013). " href=/articles/sdata201422ref10>10.Here, we report molecular structures and properties obtained from quantum chemistry calculations for the first 134k molecules of the chemical universe GDB 17 data base11, covering a molecular property set of unprecedented size and consistency. The data set corresponds to the GDB 9 subset of all neutral molecules with up to nine atoms (CONF), not counting hydrogen. The molecular size distribution of all 134k molecules is shown in Fig. 1. This data set contains small amino acids, such as GLY, ALA, as well as nucleobases cytosine, uracil, and thymine. Also pharmaceutically relevant organic building blocks, such as pyruvic acid, piperazine, or hydroxy urea are included. Among the 134k molecules, there are 621 stoichiometries, among which C7H10O2 dominates with 6,095 constitutional isomers for which atomization energies and radii of gyration also are on display in Fig. 1. number of electron pairs, Nep=Ne/2. Each black box denotes the number of constitutional isomers for one out of the 621 stoichiometries present in the 134k molecules. The two left hand side insets correspond to zoom ins for smaller compounds. global minimum) potential energies of atomization E versus molecular radius of gyration, Rg. Joined projected distributions are shown as well.For all 134k molecules, we have calculated equilibrium geometries, frontier orbital eigenvalues, dipole moments, harmonic frequencies, polarizabilities, and thermochemical energetics corresponding to atomization energies, enthalpies, and entropies at ambient temperature. These properties have been obtained at the B3LYP/6 31G(2df,p) level of theory which forms the basis for the more accurate state of the art Gn methods which are on par with experimental accuracy12. For the 6,095 constitutional isomers of the predominant stoichiometry, C7H10O2, we report the energetics at the significantly more accurate G4MP212 level of theory.This report is structured as follows. We first describe the genesis of the results. Thereafter, we discuss the validation of our DFT results by comparison to (i) G4MP2, (ii) G4, and (iii) CBS QB3 results for 100 molecules, randomly chosen out of the 134k set. This data can serve the development, training and evaluation of inductive statistical data analysis based machine learning (ML) models13. It might also assist the search and discovery of hitherto unknown trends, structure property relationships, and molecular materials design1,14,15.MethodsGeneration of atomic coordinatesStarting with ref. 11, we use all SMILES16 strings for molecules with up to nine heavy atoms. Cations, anions, and molecules containing S, Br, Cl, or I, have been excluded, resulting in 133,885 molecules. 1,705 zwitterions have been kept in the data due to their occurrence in small biomolecules, such as amino acids. Initial Cartesian coordinates for all molecules were generated by parsing the corresponding SMILES strings using Corina (Version 3.491 2013)17. We subsequently carried out geometry relaxations at the PM7 semi empirical level of theory using MOPAC (Version 13.136L 2012)18. In the PM7 calculations, we invoked tight electronic and geometric convergence thresholds, using precise keyword. PM7 equilibrium geometries have subsequently been used as input for B3LYP geometry relaxations using Gaussian 0919. We iteratively refined the electronic and geometry thresholds. For the first iteration, Gaussian 09's default electronic and geometry thresholds have been used for all molecules. For those molecules which failed to reach SCF convergence ultrafine grids have been invoked within a second iteration for evaluating the XC energy contributions. Within a third iteration on the remaining unconverged molecules, we identified those which had relaxed to saddle points, and further tightened the SCF criteria using the keyword scf(maxcycle=200, verytight). All those molecules which still featured imaginary frequencies entered the fourth iteration using keywords, opt(calcfc, maxstep=5, maxcycles=1000). calcfc constructs a Hessian in the first step of the geometry relaxation for eigenvector following. Within the fifth and final iteration, all molecules which still failed to reach convergence, have subsequently been converged using opt(calcall, maxstep=1, maxcycles=1000). calcall constructs a Hessian for all steps through the the geometry relaxation. After all these measures taken, eleven problematic molecules still failed to converge to a minimal geometry. Out of these eleven molecules, six can be converged with low threshold using the opt(loose) keyword. In the remaining five there were two near linear molecules which converged to saddle points with very low imaginary frequencies (0i10cm1 for the lowest mode).In the case of the 6,095 constitutional isomers of C7H10O2, all molecules converged to local minima during the B3LYP geometry relaxation. The XYZ format (originally developed for the XMol program by the Minnesota Supercomputer Center) is a widespread plain text format for encoding Cartesian coordinates of molecules, with no formal specification. It contains a header line specifying the number of atoms na, a comment line, and na lines containing element type and atomic coordinates, one atom per line. We have extended this format as indicated in Table 2. Now, the comment line is used to store all scalar properties, Mulliken charges are added as a fifth column. Harmonic vibrational frequencies, SMILES and InChI are appended as respective additional lines.Table 2: XYZ like file format for molecular structure and properties. Full size tablePropertiesAll molecular geometries copy handbag Hermes were relaxed, and properties calculated, at the DFT/B3LYP/6 31G(2df,p) level of theory. The list of properties of the 134k molecules is summarized in Table 3. For a subset of 6,095 isomers of C7H10O2, energetics (properties 12 16) were additionally calculated at the G4MP2 level of theory. For a validation set of 100 randomly drawn molecules from the 133,885 GDB 9 set, enthalpies of atomization were calculated at the DFT/B3LYP/6 31G(2df,p), G4MP2, G4 and CBS QB3 levels of theory.Table 3: Calculated properties. Full size tableTechnical ValidationValidation of geometry consistencyTo validate the consistency of the relaxed B3LYP geometries, we have used them to generate the corresponding InChI20 strings with Corina and Open Babel (Version 2.3.0 2011)21. InChI corresponds to 'IUPAC International Chemical Identifier'. The resulting strings have been compared to the InChI strings obtained from the initial Cartesian coordinates (generated by Corina using the original GDB 17 SMILES strings). See Fig. 2 for a flow chart of this consistency check. Out of the 134k molecules, 3,054 molecules did not pass this test. This is due knock off Hermes handbag to the fact that SMILES and InChI representations are not unique because transformation of Cartesian coordinates to string based chemical identifiers is prone to implementation specific artifacts. For molecules with same topology, small differences in interatomic distances, bond and dihedral angles can lead to different molecular graphs encoded by the string. To quantify this artifact, the distribution of Coulomb matrix distances13, DIJ [Hartree], using the Manhattan or L1 metric, between Corina generated Cartesian coordinates (see Fig. 2) and B3LYP coordinates is on display in Fig. 3 for all the 3,054 molecules.Figure 2Schematic flow chart used for geometry consistency check.Consider, for example, molecule indexed 58 in the 134k set, which is among the 3,054 molecules for which the consistency check failed. Its original GDB 17 SMILES corresponds to NC(=N)CN, and Cartesian coordinates can be generated using Corina. When feeding back these coordinates to Open Babel to perform the inverse task of reproducing the initial SMILES string, [NH]C(=[NH2])CN is obtained instead. By contrast, performing first a geometry relaxation of the Corina generated Cartesian coordinates using PM7 followed by B3LYP, and only then parsing through Open Babel, recovers the original SMILES string. In this case, DIJ using the Coulomb matrices of Corina and B3LYP geometries is rather small (27 Ha) when compared to distances between geometries of other failed molecules, see distance distribution plot in Fig. 3. By contrast, failed molecules with large DIJ between Corina and B3LYP geometries, see Fig. 3, correspond to molecules for which the B3LYP relaxation induces dramatic distortion with significant alteration and rearrangement of covalent bonding patterns. As a result, parsing back these geometries with Open Babel yields hermes replica bag different SMILES strings. Note that all the 6,095 constitutional isomers of C7H10O2 for which G4MP2 calculations have been performed, passed this geometry consistency check, shown as a flow chart in Fig. 2.Validation of quantum chemistry resultsAll 134k molecules have been modeled using B3LYP/6 31G(2df,p) based DFT. Previously, B3LYP has been validated for several subsets, containing up to a few hundred small molecules. These benchmarks are of limited use since they are not necessarily sufficiently representative for gauging B3LYP's performance in general. In the case of DFT's systematic errors this issue is particularly pertinent22. Experimental data assembled in the NIST database is very sparse by comparison to our 134k organic molecules made up of CHONF atoms. Consequently, we have performed additional benchmark calculations for a imitation Hermes Kelly handbag subset of 100 randomly selected molecules using high level theories G4MP212, G423, and CBS QB324,25.The predictive power of the G4MP2 method is widely considered to be on par with experimental uncertainties. For example, comparison to the G3/05 test set26,27 with 454 experimental energies (including enthalpies of formation, ionization potentials, electron affinities, proton affinities, and hydrogen bond energies) of small molecules yields MAE, and RMSE of 1.0, and 1.5kcal/mol, respectively12. For the same properties and molecules, the slightly more accurate, and considerably more expensive method G412,23 yields errors of MAE=0.8kcal/mol, RMSE=1.2kcal/mol. G4MP2 has been shown to deviate only by 1.4kcal/mol from 261 bond dissociation enthalpies computed with the highly accurate W1w composite procedure28,29 for the BDE261 data set28. Consequently, we believe these calculations to be sufficiently suitable to validate the quality of the B3LYP energetics predictions. Various resulting deviations are summarized in Table 1. For the 100 molecules, the mean absolute error of B3LYP heats of atomization amounts to no more than 5kcal/mol.
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misshuana lee Yesterday, 18:53
Producer Dean Thullner quits St

The founder/producer behind a popular St. Paul's fundraising gala has resigned after allegedly being told to tone down the show's LGBTQ presence.

Until just a few weeks ago, Dean Thullner was the producer of Brilliant! an event that over three years has raised $2 million for HIV and AIDS, mental health and addiction programs at St. Paul Hospital.

Thullner, who is living with HIV and AIDS and once was a patient at St. Paul Hermes Kelly bag fake said he first heard about the push to remove any mention or representation of the LGTBQ or same sex relationships from the show from an employee of the St. Paul's Hospital Foundation (SPHF) last summer.

Thullner said he was upset, but decided to press on with the show, which relies on the talents of hundreds of Vancouver designers, makeup artists, musicians, hair stylists, models and dancers. In the end the show raised $1.5 million for mental health and addictions (HIV and AIDS had been removed from the equation by SPHF in 2014).

He decided to quit last month after he was told by SPHF representatives that he had to remove LGBT references from Brilliant! and that the show, usually held in the fall, was going to move from the Commodore in downtown Vancouver to a larger venue.

Thullner said he told SPHF's Monica Chan And Renee Fisher during the March meeting: " is ridiculous.' said he was told specifically that they "didn't want any gay on the runway," and that the show had to be tightened up from 90 minutes to 40 minutes. Further, he said, he was informed: " are going to tell you want we think is acceptable. said the issue really is taking the event away from the LGBTQ community, who started it and support it every year.

"Basically it's greed," alleged Thullner, who owns the Volume Studio hair salon in Davie Village. "They want to take this event. They want to hermes replica bag tell us what to do with it."

Thullner said he was told that the push to pull any gay references from the runaway was requested by SPHF CEO and president Dick Vollet, whose wife Evelyn works for the Roman Catholic Archdiocese of Vancouver.

"I want to be clear. I quit. I am so grateful to St. Paul's Hospital and this has nothing to do with the angels that work in St. Paul's Hospital every day dealing with gay issues, straight issues, transgender issues," said Thullner, who sent a letter to the SPHF board of directors outlining his concerns at the beginning of March.

"It's Hermes Kelly bag replica hearsay, I think, right now," said Vollet, who said he was surprised about Thullner's resignation.

"Dean and I talked about a lot of the elements of the show, and frankly he was quite flexible. He actually controlled and terminated a couple of salons that were going to be part of Brilliant! because he knew it wasn't a direction we collectively wanted to go.

quite frankly, my wife has attended Brilliant! every year and she loves it."

Without Thullner at the helm it remains to be seen how many past participants and volunteers will be lining up to return for Brilliant! now slated for a new venue, the Rocky Mountaineer.

"The show must go on, absolutely," said Vollet. "We are working collectively with the community."

Thullner doesn't share that view. epaper, Digital Access, Subscriber Rewards), please input your Print Newspaper subscription phone number and postal code.

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zroessgs viesoess Yesterday, 18:49
Exactly how To Secure Your Luggage It really is funny the subject matter one can turn into interested in. There is myself above the prior few of months more interested in luggage and while We've created other information on just how to choose diverse types of luggage - nowadays I want to mention a part of luggage and we don't like to think about - which can be just how to secure your current luggage.

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Even so Blank Jersey , you will find tips that you can utilize when choosing your own luggage as well as if you are vacationing with your current luggage. They are almost certainly far better to in fact allow you to on your trip compared to deciding whether or not to decide on a bag along with stripes or otherwise not.

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The additional lead to of sacrificing luggage is the place they are in fact taken. In most cases this is because folks jam-packed valuables for example jewelry or cash in his or her checked out luggage. While an individual can utilize curly hair to safeguard the luggage these bankruptcies are not a very strong defense - in certain certainly not submit 911 in which the tresses must be developed to be unlocked by simply the TSA. While we all like to believe scammers don't possess gain access to to the master keys, I consider which is getting unsuspecting. Plus the locks do not reduce somebody from employing a blade as well as found as well as routine to proceed through the luggage to split the idea open. Rather of carrying valuable jewelry in the luggage - carry this along with you in because ordinary of deal as possible. No one suspects an ordinary brown package contains belongings - which is why gemstones tend to be transferred this way between stores. And that means you can use the very same trick with your own individual possessions. How to Start out a Modeling Company How to Start out a Modeling Company June 15, 2012 | Author: antorxervin20 | Posted in Business

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1.Obtain experience. As usually Andrea Ranocchia Jersey , encounter is however the best teacher. Understand tactics of operating or beginning a product agency by gaining initially-hand encounter on the area. If you had past encounter operating in a different modeling company, that would aid a whole lot. However, if you have not had any previous practical experience on the subject, more effective start off having a single. Deliver the results in a modeling agency and learn about the techniques of operating it just before you venture out on your individual.

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misshuana lee Yesterday, 18:39

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Hollywood hottie Johny Depp’s glamorous portrayal of Captain Jack Sparrow in the Pirates of the Caribbean franchise notwithstanding Jasper Cillessen Barcelona Jersey , piracy at sea has been the bane of the shipping and logistics industry for years together. But there’s reason to believe that things could be changing now.

In what is likely to sound music to shippers’ ears, statistics released by the International Maritime Bureau (IMB) for 2013 point to a sharp decline in the number of piracy attacks over the last few years. In fact, piracy at sea was at its lowest last year with only 264 recorded attacks.

This amounts to a whopping 40% decline in piracy attacks worldwide. The major contributing factor to this sharp decline in incidents of piracy is the drop in Somali piracy off the coast of East Africa. According to IMB, there were only 15 incidents off Somalia in 2013 with only two vessels actually being hijacked. Even these were released within a day of the hijack.

When you compare these statistics with previous years’ data – 237 reported piracy attacks in 2011 and 75 in 2012 – there’s little doubt left that the menace of piracy at least off the coast of Somalia seems to be on a sharp decline.

According to sources, the decrease in piracy off the Somalian coast was made possible by stationing armed guards on ships Ivan Rakitic Barcelona Jersey , commissioning international navy patrols, and the stabilizing influence of the Somalian government. But these efforts must continue to deter future piracy attacks, they cautioned.

Meanwhile, Indonesia witnessed the maximum number of piracy attacks last year accounting for more than 50% of all incidents and piracy off West Africa constituted 19% of attacks worldwide. While the incidents in Indonesia were described as “low-level opportunistic thefts,” Nigerian piracy attacks in West Africa were more violent and brutal in nature resulting in one killing.

However Gerard Pique Barcelona Jersey , it may be too soon to assume that Somali piracy is dead and buried. In what is being termed as their first successful hijacking since 2012, Somali pirates seized a merchant ship in the Red Sea and forced it towards Somali waters in late January.

Experts believe that the relative stability in Somalia over the last two years may have slowed down the piracy attacks, but the problem is likely to persist as long as gangs operating out of Somalia are not disbanded.

What’s interesting to note is that some sections of the media believe that Somali piracy started because of foreign companies dumping nuclear and hazardous waste off Somalia’s coast and over-fishing Somali waters after the country’s government collapsed in 1991.


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Beginning of the end? Sharp decline in Somalian piracy reported

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The means of shopping for electronic items has gone significant changes in the last few years. Most people today prefer buying Television in India. The web is quickly emerging as the most favored marketplace with consumers purchasing their desired products at the best possible prices.

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misshuana lee Yesterday, 18:16
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