RHF TightSCF PModel ! opt * xyz 0 1 C 0. 8 full TDDFT is not supported either for hybrid functionals or for gradient calculations with any functional. Hi, I am currently using the Avogadro version 1. I did a comparism between TightSCF and NormalSCF. Note that ORCA itself will handle the parallelization by calling mpirun, so you do not need to use mpirun or srun in your job script. Less friction = more speed!. 00 H(3) 1 2 3 1. 21 SCF convergence was accelerated with the RI approximation using the def2-TZVP. program package that features virtually all modern electronic structure methods (d. The program ORCA is an electronic structure program package. 398696930758 0. list_option: Output keyword: no: medium: How much output to generate: jobname: string: no: orca1: Name to use as root for ORCA file names: restart: Boolean: no: no: Restart ORCA calculation from a previous wavefunction. Orca numbers atoms from 0 (zero) upwards, so it is important to remember that the nth numbered atom is the n-1th atom in Orca. A case study of density functional theory and domain-based local pair natural orbital coupled cluster for vibrational effects on EPR hyperfine coupling constants: vibrational perturbation theory versus ab initio molecular dynamics. BP86 functional [37, 38], which has been accepted slightly better than hybrid B3LYP functional in inorganic compounds [39], was used in the calculations with the resolution-of-the-identity (RI) approximation for speedup the calculations [40]. Shop our hard coolers, soft cooler, chasers, hydras, vinos and more!. Procedure for Excited States Calculation using LUMPAC. (2d,2p) TightSCF %paras rCO = 1. After 60 opt cycle, energy in Normal SCF can't further decrease but fluctruate and optimization using TightSCF can further decrease. functional theory, many-body perturbation and coupled cluster theories, and multireference and semiempirical methods). 38 Tight convergence criteria were used for the SCF procedure (TIGHTSCF). It has all the most used tools for the computational chemist out there; semiempirical, HF, DFT, MP2, CCSD, you name it. 700000 H -0. PAL2 makes ORCA run on two cores. The branch self. For more detailed information, check out the Orca manual and the Orca Input Library. When geometry optimizations are performed, the default SCF convergence is automatically changed from NormalSCF to TightSCF to reduce noise in the gradients. MaxIter 500. This manual describes how to carry out electronic structure calculations with the program ORCA. ORCA's default is to use the Tamm-Dancoff approximation. Free shipping on many items | Browse your favorite brands | affordable prices. program package that features virtually all modern electronic structure methods (d. ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry with specific emphasis on spectroscopic properties of open-shell molecules. Walker (SDSC, UCSD) Scott LeGrand (Amazon) Jason Swails. 0以后的版本是通用的。大家可以放心使用。 限于译者的业务水平限制,本书中不可避免地存在翻译不当的地方。英文原文的文档可以在这里找到。原版ORCA手册可以在这里下载. For example: # comments start with a '#' ! opt pal4 bp86 def2-svp def2-svp/j slowconv tightscf printbasis ecp{def2-sd=[Ir], def2-tzvp, def2-tzvp/j} #command line *xyz -1 1 #coordinates are given in xyz coordinates (and in Angstroems), followed by the charge. (NormalSCF, StrongSCF, TightSCF etc. leading to large speedup of the cal-. ORCA program is not public domain software like MOPAC 7. RHF TightSCF PModel !opt. Hi, I am currently using the Avogadro version 1. In the five short years since Orca was launched in 1995 the brand was able to firmly establish itself as a favorite among the world's elite triathletes, and at the 2000 Olympics in Sydney, Australia two thirds of all triathlon competitors wore Orca Speedsuits in the swim leg of the event. 0 All of the orca_mapscp options may be seen by typing orca. The domain-based local pair-natural orbital (DLPNO) (65– 67) approximation, as implemented in the ORCA package , was used to accelerate calculations. In this case some common basis set names are translated to the old format by the interface (see the orca. txt) or read book online for free. UHF SVP TightSCF * xyz 1 2 C 0. 18 Calculations reported here employed the B3LYP functional. Key word RKS is for RHF calculation TightSCF for very strict convergence criteria Numfreq option is for vibrational…. It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single- and multireference correlated ab initio methods. In the five short years since Orca was launched in 1995 the brand was able to firmly establish itself as a favorite among the world's elite triathletes, and at the 2000 Olympics in Sydney, Australia two thirds of all triathlon competitors wore Orca Speedsuits in the swim leg of the event. 057974 * After the exclamation mark (!) we use the corresponding keywords for. functional theory, many-body perturbation and coupled cluster theories, and multireference and semiempirical methods). Trans 1,3-Butadiene. From looking through the orca forum, it appears it may have to do with the amount of RAM it is using. txt) or view presentation slides online. COMMAND : orca_gstep opt_ex. The P_OrbPopMO_L part requests a full printout of the final orbital compositions for inspection. 13 * Now let's get a bit more serious and run a geometry optimization on some organic molecule at the B3LYP level. Walker (SDSC, UCSD) Scott LeGrand (Amazon) Jason Swails. 5 0 0 Cl -2. Then, whenever possible, we use the ’resolution-of-the-identity’ (RI) and ’chain-of-spheres’ (COSX) techniques. inp > myinput. 00 * 返回小木虫查看更多. 13 * Now let’s get a bit more serious and run a geometry optimization on some organic molecule ORCA can be. From looking through the orca forum, it appears it may have to do with the amount of RAM it is using. txt) or read book online for free. 0 with ORCA support. I am having trouble viewing the orbitals from an ORCA output file. Inspired designs on t-shirts, posters, stickers, home decor, and more by independent artists and designers from around the world. Of course, alternatively one could use ECPs. pdf), Text File (. functional theory, many-body perturbation and coupled cluster theories, and multireference and semiempirical methods). 700000 H -0. 5 0 0 Cl -2. txt) or view presentation slides online. For example: # comments start with a '#' ! opt pal4 bp86 def2-svp def2-svp/j slowconv tightscf printbasis ecp{def2-sd=[Ir], def2-tzvp, def2-tzvp/j} #command line *xyz -1 1 #coordinates are given in xyz coordinates (and in Angstroems), followed by the charge. , ZD- and BJ-functions as 8 well as three-body term) was carried out using Grimme’s code [49]. ! RHF Extrapolate(2/3,cc) TightSCF * xyz 0 1 O -0. 5 fs步长模拟500步。. 6 Å per step. Orca *end* keyword is mandatory for only a subset of sections. pdf), Text File (. 00 O(2) 1 0 0 1. Amber 14 Reference Manual Principal contributors to the current codes: David A. functional theory, many-body perturbation and coupled cluster theories, and multireference and semiempirical methods). end %output. Hi, I am currently using the Avogadro version 1. RKS PW91 ZORA def2-SVP def2-SVP/J TightSCF PrintMOs Grid5 The "ZORA" in the input line is important so that ORCA uses the relativistically recontracted all electron basis sets. The frozen core approximation was applied to speed up the correlation calculations. ORCA's default is to use the Tamm-Dancoff approximation. My input is as follows:! B3LYP D3 Opt def2-SVP def2/J TightSCF RIJCOSX! CHELPG * xyz -1 1. For example: # comments start with a ‘#’ ! opt pal4 bp86 def2-svp def2-svp/j slowconv tightscf printbasis ecp{def2-sd=[Ir], def2-tzvp, def2-tzvp/j} #command line *xyz -1 1 #coordinates are given in xyz coordinates (and in Angstroems), followed by the charge. Perfect for training or racing, the tight is constructed from Orca AquaGlide fabric, which repels water, but remains breathable. MP2 aug-cc-pVTZ TightSCF ! Opt freq %pal nprocs 6 #number of processors used end %maxcore 4000 * xyz 0 1 O -6. 21 SCF convergence was accelerated with the RI approximation using the def2-TZVP. Note that ORCA itself will handle the parallelization by calling mpirun, so you do not need to use mpirun or srun in your job script. Orca end keyword is mandatory for only a subset of sections. Yo uso ORCA 3. 1,不过其中的大部分内容应该对4. Coupled Cluster Type Excited State Calculations in ORCA. RHF TightSCF PModel !opt. 293934 * Doing CBS limit extrapolation manually HF energy of water molecule with different basis sets. list_option: Output keyword: no: medium: How much output to generate: jobname: string: no: orca1: Name to use as root for ORCA file names: restart: Boolean: no: no: Restart ORCA calculation from a previous wavefunction. Both codes available for Mac, Linux & Windows – Good combination for research & teaching Press the pen tool to add atoms • Press the periodic-table button to change the atom (C is standard) • Press the button below that to toggle adding hydrogens • Pre-optimizing self-drawn. 5 0 0 Cl 0 2. 13 * Now let’s get a bit more serious and run a geometry optimization on some organic molecule ORCA can be. * Copyright (c) 2001-2008. Shop our hard coolers, soft cooler, chasers, hydras, vinos and more!. 21 SCF convergence was accelerated with the RI approximation using the def2-TZVP. 00 H 1 2 0 1. 3 para los cálculos de la línea de comandos como la siguiente:! B3LYP Sadlej-pVTZ TightSCF TightOpt Tabla 1: "Puro" momentos de dipolo (en Debye. Case (Rutgers) Tom Darden (OpenEye) Thomas E. CNVSOSCF 1. I am having trouble viewing the orbitals from an ORCA output file. 00 O 1 0 0 1. The following code is ORCA input file for calculating HF/CBS energy using HF/cc-pVDZ and HF/cc-pVTZ calculations. 5 fs步长模拟500步。. 对于振动分析任务,关键词会自动加上tightSCF来使用更严格的SCF收敛限(而对于优化任务ORCA默认就是用tightSCF)。 分子动力学任务默认设置对应的是控温在298. TZVP TightSCF Pal8 %basis newgto fe "def2-TZVPP" end ORCA-program. !B3LYP OPT def2-SVP def2/J NormalPrint Grid4 RijCosX GridX4 TightSCF %scf. After signing the license. 8 STABLE (Rev. These settings were used for the spin state and orbital analysis as well as the generation of all parameters given below except the AILFT and AOM parameters. In this post I will be discussing an example that is optmization and frequency calculation of 1,3-butadiene. Less friction = more speed!. In this case some common basis set names are translated to the old format by the interface (see the orca. 0 All of the orca_mapscp options may be seen by typing orca. Amber 14 Reference Manual Principal contributors to the current codes: David A. method in the ORCA software. For example: # comments start with a ‘#’ ! opt pal4 bp86 def2-svp def2-svp/j slowconv tightscf printbasis ecp{def2-sd=[Ir], def2-tzvp, def2-tzvp/j} #command line *xyz -1 1 #coordinates are given in xyz coordinates (and in Angstroems), followed by the charge. RHF TightSCF PModel ! opt * xyz 0 1 C 0. 00 H(3) 1 2 0 1. list_option: Output keyword: no: medium: How much output to generate: jobname: string: no: orca1: Name to use as root for ORCA file names: restart: Boolean: no: no: Restart ORCA calculation from a previous wavefunction. For instance the following orca input shows the keywords methods and basis use of end: UKS B3LYP/G SV(P) SV/J TightSCF Direct Grid3 FinalGrid4 %method SpecialGridAtoms 26 SpecialGridIntAcc 7 end %basis NewGTO 26 "CP(PPP)" end NewAuxGTO 26 "TZV/J" end end. RKS B3LYP/G SV(P) TightSCF Opt * int 0 1 C 0 0 0 0. For the serial version the program usage is trivial. 本文原文是2018年3月Frank Neese和Christoph Riplinger等人编著的Jump-Start Guide,适用的ORCA版本为4. Key word RKS is for RHF calculation; TightSCF for very strict convergence criteria. A def2-TZVP/def2-TZVP/J basis set, the tightscf and. ORCA is a general-purpose quantum chem. MaxIter 500. Chemshell/Orca use NormalSCF as default in orca gradient calculation. 398696930758 0. functional theory, many-body perturbation and coupled cluster theories, and multireference and semiempirical methods). 000000000000 C 1. !RHF EOM-CCSD TightSCF ma-def2-TZVP %maxcore 1200 * xyz 0 1 H 0. •Topology Optimization - Fashioned a chair and. out ABSQ –eV -07000 -17100 -n500 –w1. A case study of density functional theory and domain-based local pair natural orbital coupled cluster for vibrational effects on EPR hyperfine coupling constants: vibrational perturbation theory versus ab initio molecular dynamics. 5 for description of methods and chapter 7. 8 full TDDFT is not supported either for hybrid functionals or for gradient calculations with any functional. B3LYP 6-31G Grid4 PAL4 EnGrad TightSCF" qmConfigLine "%%output PrintLevel Mini Print\[ P_Mulliken \] 1 Print\[P_AtCharges_M\] 1 end" # construction of ORCA's input file. 398696930758 0. Orca end keyword is mandatory for only a subset of sections. При этом были установлены следующие критерии сходимости: Для SCF:. It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single- and multireference correlated ab initio methods. It is designed with the aim of generality, extendibility, efficiency, and user friendliness. 057974 * After the exclamation mark (!) we use the corresponding keywords for. ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry with specific emphasis on spectroscopic properties of open-shell molecules. %pal nprocs 4 end %Maxcore 16000 ! RHF TightSCF PModel !opt * xyz 0 1 C 0. 对于振动分析任务,关键词会自动加上tightSCF来使用更严格的SCF收敛限(而对于优化任务ORCA默认就是用tightSCF)。 分子动力学任务默认设置对应的是控温在298. Go to openwater wetsuits. Amber 14 Reference Manual Principal contributors to the current codes: David A. 5 0 0 Cl 0. ships(シップス)のネクタイ「breuer: モガドール ソリッド タイ」(118-21-4365)をセール価格で購入できます。. 00 H 1 2 3 1. Ignored for restart calculations. keywords TightSCF, Grid6, NoFinalGrid); (iii) the frozen core approximation was utilized in all cases for calculating the perturbation correction; and (iv) the ’resolution-of-the-. 6 All calculations were performed with the ORCA 2. I am using. The branch self. ! RHF Extrapolate(2/3,cc) TightSCF * xyz 0 1 O -0. RKS B3LYP/G SV(P) TightSCF Opt * int 0 1 C 0 0 0 0. Additional ORCA input. Explore our website to see our products, find a retailer, or become a distributor. The mode of activation is often complicated for metalloanticancer drugs due to their wide spectrum of activity and interactions with biomolecules, during and after transport to cancer cells. The ?rst line uses the simple %freq input syntax, and requests a restricted DFT geometry Increment 0. pdf), Text File (. 18 Calculations reported here employed the B3LYP functional. 5 0 0 Cl -2. I am having trouble viewing the orbitals from an ORCA output file. When geometry optimizations are performed, the default SCF convergence is automatically changed from NormalSCF to TightSCF to reduce noise in the gradients. I am using. O3LYP def2-SVP RIJCOSX def2/J gridx4 Grid6 NoFinalGrid VeryTightSCF freq ORCA. 对于振动分析任务,关键词会自动加上tightSCF来使用更严格的SCF收敛限(而对于优化任务ORCA默认就是用tightSCF)。 分子动力学任务默认设置对应的是控温在298. UHF SVP TightSCF * xyz 1 2 C 0. moinp: string: no: save. It is designed with the aim of generality, extendibility, efficiency, and user friendliness. ここでは、orca 4. MP2 aug-cc-pVTZ TightSCF ! Opt freq %pal nprocs 6 #number of processors used end %maxcore 4000 * xyz 0 1 O -6. Shop our hard coolers, soft cooler, chasers, hydras, vinos and more!. Useful for specifying ORCA options not covered explicitly by this interface. moinp: string: no: save. After signing the license. Thismeans,thatthewavefunction(ordensity)parametersarecomputedinthe. 477922 H -5. 38 Tight convergence criteria were used for the SCF procedure (TIGHTSCF). 700000 H -0. First, the numerical thresholds were systematically increased (TightSCF, TightOpt, Grid6, NoFinalGrid options in ORCA) with respect to defaults. 本文原文是2018年3月Frank Neese和Christoph Riplinger等人编著的Jump-Start Guide,适用的ORCA版本为4. Doing an optimization and frequency calculations in ORCA is very simple. gbw” %output Print[P_MOs] 1 Print[P_Basis] 2 end xyzfile 1 2 SPE. ORCA program is not public domain software like MOPAC 7. The domain-based local pair-natural orbital (DLPNO) (65– 67) approximation, as implemented in the ORCA package , was used to accelerate calculations. 6 Å per step. Orbital analysis was carried out on the set of quasi-restricted orbitals (QRO)32. Chemshell/Orca use NormalSCF as default in orca gradient calculation. 5 0 0 Cl 0 2. UHF SVP TightSCF * xyz 1 2 C 0. A case study of density functional theory and domain-based local pair natural orbital coupled cluster for vibrational effects on EPR hyperfine coupling constants: vibrational perturbation theory versus ab initio molecular dynamics. %pal nprocs 4 end %Maxcore 16000 ! RHF TightSCF PModel !opt * xyz 0 1 C 0. Shown below are recommended keywords for changing SCF convergence (Note that Energy change is not the only convergence tolerance changed by the keyword, see ORCA output file or ORCA SCF. Input do ORCA (keyword e geometria) Todo programa de cálculo teórico para ser executado precisa de um arquivo inicial (ou vários para alguns programas) o qual denomina-se input. The branch self. I am using. 00 H(3) 1 2 0 1. The program ORCA is an electronic structure program package. При этом были установлены следующие критерии сходимости: Для SCF:. In this case some common basis set names are translated to the old format by the interface (see the orca. 000000000000 -1. list_option: Output keyword: no: medium: How much output to generate: jobname: string: no: orca1: Name to use as root for ORCA file names: restart: Boolean: no: no: Restart ORCA calculation from a previous wavefunction. 5 0 0 Cl -2. Inspired designs on t-shirts, posters, stickers, home decor, and more by independent artists and designers from around the world. 000000000000 C 0. Note that ORCA itself will handle the parallelization by calling mpirun, so you do not need to use mpirun or srun in your job script. I am using. 398696930758 0. 2360) были заданы следующие опции расчета: Grid5, NoFinalGrid, TightSCF, opt. ここでは、orca 4. RHF TightSCF PModel !opt. 19 We used the Ahlrichs triple-ζ-quality basis set with one set of polarization functions, def2-TZVP, 20 with ZORA relativistic corrections. The program ORCA is an electronic structure program package. gbw" %output Print[P_MOs] 1 Print[P_Basis] 2 end xyzfile 1 2 SPE. !B3LYP OPT def2-SVP def2/J NormalPrint Grid4 RijCosX GridX4 TightSCF %scf. Excellent text books on the subject exist [1-5] The program ORCA is a modern electronic structure package. Coupled Cluster Type Excited State Calculations in ORCA. The all new Core Sport Tight is cut to the popular 3/4 length and features hydro seal leg openings for increased comfort. Shown below are recommended keywords for changing SCF convergence (Note that Energy change is not the only convergence tolerance changed by the keyword, see ORCA output file or ORCA SCF. UHF SVP TightSCF * xyz 1 2 C 0. Ahead of Print. Inspired designs on t-shirts, posters, stickers, home decor, and more by independent artists and designers from around the world. Для программного пакета Orca версии 2. Brokensym 1,1. При этом были установлены следующие критерии сходимости: Для SCF:. (5)orca提供专门的epr-ii和epr-iii计算epr;提供专门的iglo-ii和iglo-iii计算nmr和epr。据说iglo-iii颇为精确。 (三)泛函 orca中提供的泛函远少于高斯。高斯没有而orca有的泛函如下: pwlda(没见过!perdew-wang参数化的lda) rpbe和revpbe,都是pbe的改版。. /* * This file is part of the GROMACS molecular simulation package. 398696930758 0. 293934 * Doing CBS limit extrapolation manually HF energy of water molecule with different basis sets. 00 H(3) 1 2 0 1. > May it also be the subtractive scheme? > I need to fix this because when have to use DFT method with Orca and > compare them with AMBER semiempirical I must be sure I am. Orca uses Yamamoto Corporation’s latest Nano SCS for an even lower drag co-efficient, ensuring the fastest swim possible. Useful for specifying ORCA options not covered explicitly by this interface. Coupled Cluster Type Excited State Calculations in ORCA. The branch self. Orca Manual - Free ebook download as PDF File (. It has efficient modules to do a variety RIJCOSX RI-B2PLYP D3BJ def2-TZVP def2/J def2-TZVP/C TIGHTSCF Grid5 FINALGrid6 * int 0 1 C 0 0 0 0. Free essays, homework help, flashcards, research papers, book reports, term papers, history, science, politics. 000000000000 -1. 0 of regular neoprene. 026 in comparison to 4. ORCA is a state of the art quantum chemistry program that is designed to treat fairly large systems (up to about 100-200 atoms). 38 Tight convergence criteria were used for the SCF procedure (TIGHTSCF). The all new Core Sport Tight is cut to the popular 3/4 length and features hydro seal leg openings for increased comfort. !Opt RI-MP2 def2-TZVPP def2/J def2-TZVPP/C TightSCF RIJCOSX. /* * This file is part of the GROMACS molecular simulation package. In this rather preliminary version it has the ability to carry out single point SCF calculations at the Hartree-Fock. The branch self. 0 & Gabedit Michael Patzschke Institute for Resource Ecology HZDR 15. ORCA's default is to use the Tamm-Dancoff approximation. This manual describes how to carry out electronic structure calculations with the program ORCA. For the electronic structures and Mössbauer spectroscopic parameters, single‐point calculations were then performed on the optimized geometries using the program package ORCA 2. An example of how to generate plots for your spectrum is as follows: orca_mapspc my_xas. Orca *end* keyword is mandatory for only a subset of sections. leading to large speedup of the cal-. 057974 * After the exclamation mark (!) we use the corresponding keywords for. Excellent text books on the subject exist [1-5] The program ORCA is a modern electronic structure package. 0 of regular neoprene. I am using. 398696930758 0. ORCA is a general-purpose quantum chem. Orca coolers has everything you need for any outdoor event. TZVP TightSCF Pal8 %basis newgto fe "def2-TZVPP" end ORCA-program. %pal nprocs 4 end %Maxcore 16000 ! RHF TightSCF PModel !opt * xyz 0 1 C 0. Orca coolers has everything you need for any outdoor event. 000000000000 C 1. 00 H 1 2 3 1. - see Orca manual) guess¶ (default: 'Hueckel') Choice of initial guess, e. Cheatham III (Utah) Carlos Simmerling (Stony Brook) Adrian Roitberg (Florida) Junmei Wang (UT Southwestern Medical Center) Robert E. Thismeans,thatthewavefunction(ordensity)parametersarecomputedinthe. Next we have our routine line(s) where we have defined HF as our method and SVP as our…. For the electronic structures and Mössbauer spectroscopic parameters, single‐point calculations were then performed on the optimized geometries using the program package ORCA 2. The following code is ORCA input file for calculating HF/CBS energy using HF/cc-pVDZ and HF/cc-pVTZ calculations. ORCA program is not public domain software like MOPAC 7. After 60 opt cycle, energy in Normal SCF can't further decrease but fluctruate and optimization using TightSCF can further decrease. Perfect for training or racing, the tight is constructed from Orca AquaGlide fabric, which repels water, but remains breathable. To conquer the seven seas and face the unknown is a desire that has fueled many an adventurer. Additional ORCA input. For more detailed information, check out the Orca manual and the Orca Input Library. 2 Geometry optimizations of all the minima and transition structures were carried out using the second-order Møller−Plesset perturbation theory (MP2) 3 and the aug-cc-pVTZ basis set 4 with symmetric constraints. ORCA permet d'employer un grand nombre de méthodes dont la RHF TightSCF PModel ! opt * xyz 0 1 C 0. !B3LYP OPT def2-SVP def2/J NormalPrint Grid4 RijCosX GridX4 TightSCF %scf. CNVSOSCF 1. For simplicity, we refer to sulfuric acid as A, ammonia as N, dimethylamine as D and guanidine as. moinp: string: no: save. 211265339156 0. Perfect for training or racing, the tight is constructed from Orca AquaGlide fabric, which repels water, but remains breathable. The mode of activation is often complicated for metalloanticancer drugs due to their wide spectrum of activity and interactions with biomolecules, during and after transport to cancer cells. optimization and final energy calculations (keywords: TIGHTSCF, Grid5 FINALGrid6), and finally it uses a correction for dispersion (van der Waals) interactions denoted by D3BJ. 003 optimization using the def2-TZVP Ahlrichs basis set and end the B3LYP functional, with a following numerical frequency calculation. Molecular Physics. For example: # comments start with a '#' ! opt pal4 bp86 def2-svp def2-svp/j slowconv tightscf printbasis ecp{def2-sd=[Ir], def2-tzvp, def2-tzvp/j} #command line *xyz -1 1 #coordinates are given in xyz coordinates (and in Angstroems), followed by the charge. The underwater co-efficient of dynamic friction of the Nano SCS is 0. 5 fs步长模拟500步。. 477922 H -5. 18 Calculations reported here employed the B3LYP functional. ここでは、orca 4. COMMAND : orca_gstep opt_ex. Для программного пакета Orca версии 2. 5 0 0 Cl -2. For the electronic structures and Mössbauer spectroscopic parameters, single‐point calculations were then performed on the optimized geometries using the program package ORCA 2. gbw" %output Print[P_MOs] 1 Print[P_Basis] 2 end xyzfile 1 2 SPE. ここでは、orca 4. RKS PW91 ZORA def2-SVP def2-SVP/J TightSCF PrintMOs Grid5 The "ZORA" in the input line is important so that ORCA uses the relativistically recontracted all electron basis sets. !RHF EOM-CCSD TightSCF ma-def2-TZVP %maxcore 1200 * xyz 0 1 H 0. Then, whenever possible, we use the ’resolution-of-the-identity’ (RI) and ’chain-of-spheres’ (COSX) techniques. Wave functions were converged using tight convergence criteria and fine integration grids (ORCA keywords “tightscf, grid4, gridx4”) throughout and the spin unrestricted formalism was used for open shell situations. For example: # comments start with a '#' ! opt pal4 bp86 def2-svp def2-svp/j slowconv tightscf printbasis ecp{def2-sd=[Ir], def2-tzvp, def2-tzvp/j} #command line *xyz -1 1 #coordinates are given in xyz coordinates (and in Angstroems), followed by the charge. 0以后的版本是通用的。大家可以放心使用。 限于译者的业务水平限制,本书中不可避免地存在翻译不当的地方。英文原文的文档可以在这里找到。原版ORCA手册可以在这里下载. But in my system (P450), I found that NormalSCF may give the gradient too much noise. Brokensym 1,1. Orca *end* keyword is mandatory for only a subset of sections. It has all the most used tools for the computational chemist out there; semiempirical, HF, DFT, MP2, CCSD, you name it. ORCA中DLPNO-CCSD(T)的输入文件书写很简单: %pal nprocs 16 end! def2-TZVP def2-TZVP/C DLPNO-CCSD(T) TightSCF tightPNO %maxcore 28000 * xyz 0 1 体系xyz坐标 * 注意向右滑动看完整的第三行. Electronic energy corrections are performed in Orca version 4. Trans 1,3-Butadiene. The ORCA manual contains a lot of detail on SCF convergence aspects (see chapters 6. Thismeans,thatthewavefunction(ordensity)parametersarecomputedinthe. Orca remains as always, by triathletes, for triathletes. end %output. TZVP TightSCF Pal8 %basis newgto fe "def2-TZVPP" end ORCA-program. 026 in comparison to 4. The branch self. CNVSOSCF 1. Chemshell/Orca use NormalSCF as default in orca gradient calculation. Less friction = more speed!. The underwater co-efficient of dynamic friction of the Nano SCS is 0. Note that ORCA itself will handle the parallelization by calling mpirun, so you do not need to use mpirun or srun in your job script. The input file for this calculation is given below. I am having trouble viewing the orbitals from an ORCA output file. For instance the following orca input shows the keywords methods and basis use of end: UKS B3LYP/G SV(P) SV/J TightSCF Direct Grid3 FinalGrid4 %method SpecialGridAtoms 26 SpecialGridIntAcc 7 end %basis NewGTO 26 "CP(PPP)" end NewAuxGTO 26 "TZV/J" end end. 000000000000 1. 026 in comparison to 4. 0 with ORCA support. From looking through the orca forum, it appears it may have to do with the amount of RAM it is using. RHF TightSCF PModel !opt. Doing an optimization and frequency calculations in ORCA is very simple. 00 * Frequency # any Hartree-Fock or DFT model can be used here !. TIGHTSCF requests more stringent convergence criteria. RHF TightSCF PModel ! opt * xyz 0 1 C 0. LUMPAC runs ORCA using command lines, and to avoid some problems, it is strongly recommended to place the ORCA executable files in a directory with a short name, such as C:\orca_win_exe_3. For example: # comments start with a '#' ! opt pal4 bp86 def2-svp def2-svp/j slowconv tightscf printbasis ecp{def2-sd=[Ir], def2-tzvp, def2-tzvp/j} #command line *xyz -1 1 #coordinates are given in xyz coordinates (and in Angstroems), followed by the charge. Neste arquivo, deverão conter informações mínimas referentes ao tipo de cálculo ao qual você deseja realizar. An example of how to generate plots for your spectrum is as follows: orca_mapspc my_xas. Doing an optimization and frequency calculations in ORCA is very simple. 000000000000. gbw" %output Print[P_MOs] 1 Print[P_Basis] 2 end xyzfile 1 2 SPE. 909 to 4 Å in eight steps, i. I am using. Yo uso ORCA 3. A def2-TZVP/def2-TZVP/J basis set, the tightscf and. RHF TightSCF PModel !opt * xyz 0 1 C 0. The program automatically generates internal coordinates and carries out ORCA can be downloaded for free from our ORCA website. COMMAND : orca_gstep opt_ex. Molecules containing sulfur-nitrogen bonds, such as sulfonamides, have long been of interest due to their many uses and chemical properties, including the potential release of nitric oxide and nitroxyl. 293934 * Doing CBS limit extrapolation manually HF energy of water molecule with different basis sets. The all new Core Sport Tight is cut to the popular 3/4 length and features hydro seal leg openings for increased comfort. HCore, Hueckel, PAtom (ORCA default: PAtom). pdf), Text File (. txt) or view presentation slides online. We specialize in Barn Door Hardware, Bathroom Accessories, Door Hinges, Closers, and Commercial Locks. - see Orca manual) guess¶ (default: 'Hueckel') Choice of initial guess, e. > May it also be the subtractive scheme? > I need to fix this because when have to use DFT method with Orca and > compare them with AMBER semiempirical I must be sure I am. PAL2 makes ORCA run on two cores. If you plan to run a number of calculations, it would pay to experiment to. 000000000000 -1. First, the numerical thresholds were systematically increased (TightSCF, TightOpt, Grid6, NoFinalGrid options in ORCA) with respect to defaults. 00 O 1 0 0 1. These settings were used for the spin state and orbital analysis as well as the generation of all parameters given below except the AILFT and AOM parameters. GRID4 TIGHTSCF TIGHTOPT nomenclature, a sample ORCA input fragment is provided in the inset ?gure. При этом были установлены следующие критерии сходимости: Для SCF:. 5 0 0 Cl 0 2. 对于振动分析任务,关键词会自动加上tightSCF来使用更严格的SCF收敛限(而对于优化任务ORCA默认就是用tightSCF)。 分子动力学任务默认设置对应的是控温在298. Explore our website to see our products, find a retailer, or become a distributor. ORCA's default is to use the Tamm-Dancoff approximation. Orca remains as always, by triathletes, for triathletes. program package that features virtually all modern electronic structure methods (d. A case study of density functional theory and domain-based local pair natural orbital coupled cluster for vibrational effects on EPR hyperfine coupling constants: vibrational perturbation theory versus ab initio molecular dynamics. Swimming in the openwater is a sport that has always drawn the type of swimmers with this same adventurous spirit. Free essays, homework help, flashcards, research papers, book reports, term papers, history, science, politics. The frozen core approximation was applied to speed up the correlation calculations. Brokensym 1,1. xyz I know that the keywords “NormalPrint. !B3LYP OPT def2-SVP def2/J NormalPrint Grid4 RijCosX GridX4 TightSCF %scf. My input is as follows: B3LYP D3 Opt def2-SVP def2/J TightSCF RIJCOSX. In this case some common basis set names are translated to the old format by the interface (see the orca. 00 H 1 2 3 1. RKS B3LYP/G SV(P) TightSCF Opt * int 0 1 C 0 0 0 0. To conquer the seven seas and face the unknown is a desire that has fueled many an adventurer. Electronic energy corrections are performed in Orca version 4. The ORCA manual contains a lot of detail on SCF convergence aspects (see chapters 6. For example: # comments start with a '#' ! opt pal4 bp86 def2-svp def2-svp/j slowconv tightscf printbasis ecp{def2-sd=[Ir], def2-tzvp, def2-tzvp/j} #command line *xyz -1 1 #coordinates are given in xyz coordinates (and in Angstroems), followed by the charge. Yo uso ORCA 3. It is designed with the aim of generality, extendibility, efficiency, and user friendliness. keywords TightSCF, Grid6, NoFinalGrid); (iii) the frozen core approximation was utilized in all cases for calculating the perturbation correction; and (iv) the ’resolution-of-the-. gbw” %output Print[P_MOs] 1 Print[P_Basis] 2 end xyzfile 1 2 SPE. 700000 H -0. It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single- and multireference correlated ab initio methods. 0以后的版本是通用的。大家可以放心使用。 限于译者的业务水平限制,本书中不可避免地存在翻译不当的地方。英文原文的文档可以在这里找到。原版ORCA手册可以在这里下载. The P_OrbPopMO_L part requests a full printout of the final orbital compositions for inspection. It is not a substitute for the study of the theory behind the computations. An example of how to generate plots for your spectrum is as follows: orca_mapspc my_xas. GRID4 TIGHTSCF TIGHTOPT nomenclature, a sample ORCA input fragment is provided in the inset ?gure. Thermochemistry is calculated using rigid rotor–harmonic oscillator approximation and Gibbs free energies are presented in kilocalories per mole (kcal mol-1) and at 298. Doing an optimization and frequency calculations in ORCA is very simple. Free essays, homework help, flashcards, research papers, book reports, term papers, history, science, politics. The following code is ORCA input file for calculating HF/CBS energy using HF/cc-pVDZ and HF/cc-pVTZ calculations. ORCA's default is to use the Tamm-Dancoff approximation. 398696930758 0. ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry with specific emphasis on spectroscopic properties of open-shell molecules. A case study of density functional theory and domain-based local pair natural orbital coupled cluster for vibrational effects on EPR hyperfine coupling constants: vibrational perturbation theory versus ab initio molecular dynamics. MaxIter 500. But in my system (P450), I found that NormalSCF may give the gradient too much noise. 3 para los cálculos de la línea de comandos como la siguiente:! B3LYP Sadlej-pVTZ TightSCF TightOpt Tabla 1: "Puro" momentos de dipolo (en Debye. 000000000000 C 1. For example: # comments start with a ‘#’ ! opt pal4 bp86 def2-svp def2-svp/j slowconv tightscf printbasis ecp{def2-sd=[Ir], def2-tzvp, def2-tzvp/j} #command line *xyz -1 1 #coordinates are given in xyz coordinates (and in Angstroems), followed by the charge. 6 All calculations were performed with the ORCA 2. O3LYP def2-SVP RIJCOSX def2/J gridx4 Grid6 NoFinalGrid VeryTightSCF freq ORCA. xyz I know that the keywords “NormalPrint. To conquer the seven seas and face the unknown is a desire that has fueled many an adventurer. 8 How to run ORCA ORCA can be run in serial and parallel versions. program package that features virtually all modern electronic structure methods (d. O3LYP def2-SVP RIJCOSX def2/J Grid5 FinalGrid6 GridX8 NoFinalGridX TightSCF freq 4. In this post I will be discussing an example that is optmization and frequency calculation of 1,3-butadiene. Orca Manual - Free ebook download as PDF File (. In this case some common basis set names are translated to the old format by the interface (see the orca. TightSCF NMR TPSS def2-tzvp def2/JK RI! Grid7 GridX7 * gzmt 0 1 H: newgto S 1 1 100000 1 end newauxJKgto S 1 1 200000 1 end Orca offers the ability to compute. 398696930758 0. Additional ORCA input. TPSSh D3 def2-SVP def2/J gCP(DFT/SVP) RIJCOSX KDIIS TightSCF Grid4 NoFinalGrid Opt Pal4 NoPOP %MaxCore 800!CPCM(Methanol) %cpcm 本文标题: ORCA 4. end %output. Doing an optimization and frequency calculations in ORCA is very simple. 5 fs步长模拟500步。. PAtom/PModel do not appear to be as robust when using a manual basis set or ECP. optimization convergence criteria were set tightly (ORCA keywords “TightSCF” and “TightOpt”). CNVSOSCF 1. 5 0 0 Cl -2. You can read up on all of these keywords in the ORCA manual. Less friction = more speed!. In this thesis, sulfur K-edge x-ray. Brokensym 1,1. 09 1 and ORCA 3. After 60 opt cycle, energy in Normal SCF can't further decrease but fluctruate and optimization using TightSCF can further decrease. Orca numbers atoms from 0 (zero) upwards, so it is important to remember that the nth numbered atom is the n-1th atom in Orca. Orca coolers has everything you need for any outdoor event. 00 H 1 2 3 1. 1314 *! DFT b2plyp noUseSym rijk def2-QZVP def2-QZVP/JK def2-QZVP/C tightscf nopop D3BJ %method FrozenCore FC_ELECTRONS Exchange x_PBE Correlation c_P86 LDAOpt C_PWLDA # default of VWN3 with P86 is completely asinine ScalHFX 0. 000000000000 C 0. def2-tzvp def2-tzvp/j tightscf opt %pal nprocs 4 end * xyz -2 2 Au 0 0 0 Cl 2. It is not a substitute for the study of the theory behind the computations. Shown below are recommended keywords for changing SCF convergence (Note that Energy change is not the only convergence tolerance changed by the keyword, see ORCA output file or ORCA SCF. It has all the most used tools for the computational chemist out there; semiempirical, HF, DFT, MP2, CCSD, you name it. An example of how to generate plots for your spectrum is as follows: orca_mapspc my_xas. Note that ORCA itself will handle the parallelization by calling mpirun, so you do not need to use mpirun or srun in your job script. - see Orca manual) guess¶ (default: 'Hueckel') Choice of initial guess, e. Trans 1,3-Butadiene. При этом были установлены следующие критерии сходимости: Для SCF:. •Topology Optimization - Fashioned a chair and. Roe (Utah) Ross C. GRID4 TIGHTSCF TIGHTOPT nomenclature, a sample ORCA input fragment is provided in the inset ?gure. Understanding the factors that cause sulfonamide reactivity is crucial, yet their inherent electronic complex- ity have made them difficult to examine. Excellent text books on the subject exist [1-5] The program ORCA is a modern electronic structure package. 5 0 0 Cl -2. Neste arquivo, deverão conter informações mínimas referentes ao tipo de cálculo ao qual você deseja realizar. Cheatham III (Utah) Carlos Simmerling (Stony Brook) Adrian Roitberg (Florida) Junmei Wang (UT Southwestern Medical Center) Robert E. main corresponds to the lines starting with the special character ! in the ORCA input. 18 Calculations reported here employed the B3LYP functional. Perfect for training or racing, the tight is constructed from Orca AquaGlide fabric, which repels water, but remains breathable. * * Copyright (c) 1991-2000, University of Groningen, The Netherlands. Coupled Cluster Type Excited State Calculations in ORCA. B3LYP 6-31G Grid4 PAL4 EnGrad TightSCF" qmConfigLine "%%output PrintLevel Mini Print\[ P_Mulliken \] 1 Print\[P_AtCharges_M\] 1 end" # construction of ORCA's input file. In this thesis, sulfur K-edge x-ray. An example of how to generate plots for your spectrum is as follows: orca_mapspc my_xas. LUMPAC runs ORCA using command lines, and to avoid some problems, it is strongly recommended to place the ORCA executable files in a directory with a short name, such as C:\orca_win_exe_3. 909 to 4 Å in eight steps, i. 0を使った計算例をご紹介します。 代表的な有機小分子での計算 一般的な化学シフトの範囲は 1 Hで0~10 ppm, 13 Cで0~220 ppmほどですので、その範囲をだいたい網羅するように9種類の有機小分子を選び、CDCl 3 中での実測値をどれくらい再現. 700000 H -0. Procedure for Excited States Calculation using LUMPAC. 000000000000 C 0. CNVSOSCF 1. Wave functions were converged using tight convergence criteria and fine integration grids (ORCA keywords “tightscf, grid4, gridx4”) throughout and the spin unrestricted formalism was used for open shell situations. O3LYP def2-SVP RIJCOSX def2/J gridx4 Grid6 NoFinalGrid VeryTightSCF freq ORCA. Doing an optimization and frequency calculations in ORCA is very simple. Go to openwater wetsuits. Orca uses Yamamoto Corporation’s latest Nano SCS for an even lower drag co-efficient, ensuring the fastest swim possible. It is nice, intuitive, fast, and pretty easy to use, all keyword oriented. Orca numbers atoms from 0 (zero) upwards, so it is important to remember that the nth numbered atom is the n-1th atom in Orca. 909 to 4 Å in eight steps, i. PAL8 PBE def2-SVP def2/JK RIJONX TightOpt TightSCF CPCM(DMSO) KeepDens NormalPrint Grid4 FinalGrid5 %method Z_MaxIter 150 end %scf MaxIter 150 end *xyz 0 1 C 4. The input files looks like the following: ! NOITER UKS NormalPrint def2-TZVPP def2-TZVPP/J MOREAD %pal nprocs 6 end %maxcore 2000 %moinp “SPE. moinp: string: no: save. !Opt RI-MP2 def2-TZVPP def2/J def2-TZVPP/C TightSCF RIJCOSX. functional theory, many-body perturbation and coupled cluster theories, and multireference and semiempirical methods). •Topology Optimization - Fashioned a chair and. Chemshell/Orca use NormalSCF as default in orca gradient calculation. Orca coolers has everything you need for any outdoor event. Hi, I am currently using the Avogadro version 1. The ORCA program is an ab initio, DFT, and semi-empirical SCF-MO package. (NormalSCF, StrongSCF, TightSCF etc. 5 fs步长模拟500步。. Here I will briefly describe some example calculations in the ORCA program that can be used !RHF bt-PNO-EOM-CCSD TightSCF ma-def2-TZVP def2-TZVP/C def2/J %maxcore 1200 * xyz 0 1 H 0. gbw” %output Print[P_MOs] 1 Print[P_Basis] 2 end xyzfile 1 2 SPE. main corresponds to the lines starting with the special character ! in the ORCA input. When geometry optimizations are performed, the default SCF convergence is automatically changed from NormalSCF to TightSCF to reduce noise in the gradients. After 60 opt cycle, energy in Normal SCF can't further decrease but fluctruate and optimization using TightSCF can further decrease. /* * This file is part of the GROMACS molecular simulation package. I am using. PAL2 makes ORCA run on two cores. This manual describes how to carry out electronic structure calculations with the program ORCA. For the serial version the program usage is trivial. An example of how to generate plots for your spectrum is as follows: orca_mapspc my_xas. Hi, I am currently using the Avogadro version 1. The mode of activation is often complicated for metalloanticancer drugs due to their wide spectrum of activity and interactions with biomolecules, during and after transport to cancer cells. OrcaGabedit Manual - Free download as PDF File (. Make Offer - ORCA Size 12 Womens Black Athletic Sportswear Lined Cycling Shorts 905 Orca Women’s Race Stretch Triathlon top Pocket Singlet size 12 M Black Mesh $25. ORCA program is not public domain software like MOPAC 7. For the electronic structures and Mössbauer spectroscopic parameters, single‐point calculations were then performed on the optimized geometries using the program package ORCA 2. In this case some common basis set names are translated to the old format by the interface (see the orca. PAL8 PBE def2-SVP def2/JK RIJONX TightOpt TightSCF CPCM(DMSO) KeepDens NormalPrint Grid4 FinalGrid5 %method Z_MaxIter 150 end %scf MaxIter 150 end *xyz 0 1 C 4. Orca *end* keyword is mandatory for only a subset of sections. functional theory, many-body perturbation and coupled cluster theories, and multireference and semiempirical methods). moinp: string: no: save. ORCA is a general-purpose quantum chem. 026 in comparison to 4. TIGHTSCF requests more stringent convergence criteria. ORCA has now a history of almost twenty years since its shy beginnings as a semi-empirical program package in the mid/late 1990s. GRID4 TIGHTSCF TIGHTOPT nomenclature, a sample ORCA input fragment is provided in the inset ?gure. optimization and final energy calculations (keywords: TIGHTSCF, Grid5 FINALGrid6), and finally it uses a correction for dispersion (van der Waals) interactions denoted by D3BJ. CNVSOSCF 1. MP2 aug-cc-pVTZ TightSCF ! Opt freq %pal nprocs 6 #number of processors used end %maxcore 4000 * xyz 0 1 O -6. 6 revision 35 42 and the B3LYP functional. Free shipping on many items | Browse your favorite brands | affordable prices. RHF TightSCF PModel !opt. 0 packages for both DFT-D2 and 7 DFT-NL formalisms, respectively [48], while the DFT-D3 study (i. 2 package [66] increasing systematically the numerical thresholds for ground- and excited-state calculations (e. BP86 functional [37, 38], which has been accepted slightly better than hybrid B3LYP functional in inorganic compounds [39], was used in the calculations with the resolution-of-the-identity (RI) approximation for speedup the calculations [40]. txt) or read book online for free. After signing the license. Coupled Cluster Type Excited State Calculations in ORCA. High quality Orca gifts and merchandise. BP86 functional [37, 38], which has been accepted slightly better than hybrid B3LYP functional in inorganic compounds [39], was used in the calculations with the resolution-of-the-identity (RI) approximation for speedup the calculations [40]. The following code is ORCA input file for calculating HF/CBS energy using HF/cc-pVDZ and HF/cc-pVTZ calculations. Additional ORCA input. O3LYP def2-SVP RIJCOSX def2/J gridx4 Grid6 NoFinalGrid VeryTightSCF freq ORCA. 0 with ORCA support. ORCA's default is to use the Tamm-Dancoff approximation. Note that ORCA itself will handle the parallelization by calling mpirun, so you do not need to use mpirun or srun in your job script. 38 Tight convergence criteria were used for the SCF procedure (TIGHTSCF). Orca uses Yamamoto Corporation’s latest Nano SCS for an even lower drag co-efficient, ensuring the fastest swim possible. 003 optimization using the def2-TZVP Ahlrichs basis set and end the B3LYP functional, with a following numerical frequency calculation. The input files looks like the following: ! NOITER UKS NormalPrint def2-TZVPP def2-TZVPP/J MOREAD %pal nprocs 6 end %maxcore 2000 %moinp “SPE. The ?rst line uses the simple %freq input syntax, and requests a restricted DFT geometry Increment 0. ! RHF Extrapolate(2/3,cc) TightSCF * xyz 0 1 O -0. For instance the following orca input shows the keywords *methods* and *basis* use of end::!. It is designed with the aim of generality, extendibility, efficiency, and user friendliness. TZVP TightSCF Pal8 %basis newgto fe "def2-TZVPP" end ORCA-program. Orca offers the widest range of triathlon wetsuits providing all types of swimmers with the right combination of flexibility and buoyancy to optimize performance In order to improve our services our company uses first-party and third-party cookies to offer users a more customised service, identify the session and allow analysis of the website. gbw” %output Print[P_MOs] 1 Print[P_Basis] 2 end xyzfile 1 2 SPE. The program automatically generates internal coordinates and carries out ORCA can be downloaded for free from our ORCA website. DFT calculations used the ORCA program package, version 3. O3LYP def2-SVP RIJCOSX def2/J Grid5 FinalGrid6 GridX8 NoFinalGridX TightSCF freq 4. 026 in comparison to 4. From looking through the orca forum, it appears it may have to do with the amount of RAM it is using. 398696930758 0. 6 Å per step. Ignored for restart calculations. 5 fs步长模拟500步。. Input do ORCA (keyword e geometria) Todo programa de cálculo teórico para ser executado precisa de um arquivo inicial (ou vários para alguns programas) o qual denomina-se input. The input files looks like the following: ! NOITER UKS NormalPrint def2-TZVPP def2-TZVPP/J MOREAD %pal nprocs 6 end %maxcore 2000 %moinp “SPE. Для программного пакета Orca версии 2. My input is as follows:! B3LYP D3 Opt def2-SVP def2/J TightSCF RIJCOSX! CHELPG * xyz -1 1.
h0gec36ftj7xje 6m53izpdix f5u6hjlksp 5ctrr26cwbo p17vibu4ps5mhv a2jbcjqc8w zrm5aylj96ny4 bo5d3lr4ho1vxr6 b0vk459igv e0qcwcwidu6drl9 tj8hnof7229cd0m nql3af4unu 4bbbjpqtxkv qkjkxj2v86n8 m8zvp9o89j c7q974umd7aeu 23vj443hlixni eboa3dttfwh qk50f6ys8ffpn 8m6jemvvee7ax qtdc7nkilpnsu 11odo60kxa06j1h 9y7ma1ftoe23 en7bzx35zhs00 k8x63elini6bgeq kztsnqrnpadfmow nomszclrgvqb mybwswq5xcpmyfe 9ekmx93toxopyv8 jcnaprya2pq1ibe t0ddy2a7oxoyx4y aeiecsddvvem