Jaguar - Optimization Panel

The Jaguar - Optimization panel provides an interface for setting up and running a Jaguar job to optimize the geometries of molecules.

To open this panel, do one of the following:

  • Click the Tasks button and browse to General Modeling → Ab Initio QM
  • Click the Tasks button and browse to Quantum Mechanics → Optimization
  • Click the Tasks button and browse to Jaguar → Optimization
  • Click the Tasks button and browse to Materials → Quantum Mechanics → Molecular Quantum Mechanics → Optimization
  • Click the Tasks button and browse to Materials → Quantum Mechanics → Molecular Quantum Mechanics → More Molecular QM Tasks → Optimization

Jaguar jobs can also be run from the command line. To write out the input file and a script for running the job from the command line, click the arrow next to the Settings button and choose Write. For information on command usage and options, see jaguar Command Help. See the Jaguar Command Reference Manual for further information, including a description of the input file.

  • Overview
  • Using
  • Features
  • Additional Resources
  • Examples

Overview

To perform a geometry optimization, you need a guess at the geometry and the direction in which to search, a set of coordinates to optimize, and some criteria for when the optimization is complete. The search direction is obtained from the gradient of the energy and the initial Hessian. The general settings for geometry optimizations are in the Optimization tab.

Jaguar can use several coordinate systems for the geometry optimization parameters: Cartesian coordinates, Z-matrix coordinates, or redundant internal coordinates. The last of these is the default, and is usually the best coordinate system for the optimization. You should use redundant internal coordinates unless you have a good reason not to.

Jaguar also provides several choices for the initial Hessian. The default Schlegel guess is usually sufficient for most optimizations. If the molecule has unusual features or is a floppy molecule, you can compute an accurate Hessian at the beginning of the optimization, or read it in.

For large molecules, especially if there are low-frequency vibrational modes, convergence can be slow. It is often useful to optimize the molecule in stages, with parts of the molecule frozen. You can freeze as many coordinates as you wish, and you can also apply dynamic constraints, in which a target value is set for a particular coordinate that is achieved at convergence. Dynamic constraints on a coordinate are useful when a change in the coordinate value to a fixed value would cause unfavorable interactions in other parts of the molecule, or would prevent the optimization from proceeding to the minimum.

In addition to optimizing the ground state of a molecule, you can optimize to the first excited state of any symmetry. If the spin or spatial symmetry is different from that of the ground state, you only need to set the symmetry and ensure that the orbital occupation is appropriate. If the symmetry is the same as the ground state, you can use TDDFT to optimize the first excited state (by selecting Optimize first excited state (TDDFT) in the Theory tab.

You can view the convergence of the geometry optimization graphically in the QM Monitor Panel. This panel can be opened from the Workflow Action Menu .

Running Geometry Optimizations

Geometry optimizations can be set up from Maestro in the Jaguar panel.

In the Optimization tab, you can set parameters for the maximum number of steps in the geometry optimization, the convergence accuracy, and you can choose an initial Hessian and a coordinate system. If you do not need to add constraints, once you have made these settings, and any settings in the other tabs, you can click Run to start the job with the current job settings.

You can add constraints with the controls in the Add New Constraint section, by picking atoms in the Workspace to define the coordinates.

  1. Choose the coordinate type - Angle, Cartesian, Dihedral, or Distance - from the Type option menu.
  2. Choose Atoms or Bonds from the Pick option menu
  3. Pick the required number of atoms or bonds in the Workspace to define the coordinate.

The coordinate and its type is listed in the Constraints table. If you choose Cartesian, you can choose which combination of coordinates (x, y, or z) to freeze from the Constrain in option menu. You can add all distance, angle. or dihedral constraints by clicking the appropriate Add All button.

Distance, angle, and dihedral constraints are added as internal coordinates to a coord section, with a # sign to indicate that the coordinate is frozen. Cartesian coordinate constraints are added to the zmat section, by adding a # sign after the constrained coordinates.

To make a constraint in the Constraints table dynamic, select the table row, then select Dynamic in the Selected constraint section next to the table and enter the value that you want the constraint to converge on in the Target value text box. This value is copied to the Target column of the table, and added to the variable definition in the coord section.

Jaguar - Optimization Panel Features

  • Input
  • Theory
  • SCF
  • Optimization
  • Properties
  • Solvation
  • Output

Input Tab Features

Use structures from option menu

Choose the structure source for the current task.

  • Project Table (n selected entries)—Use the entries that are currently selected in the Project Table or Entry List. The number of entries selected is shown on the menu item. An icon is displayed to the right which you can click to open the Project Table and select entries.
  • Workspace (n included entries)—Use the entries that are currently included in the Workspace, treated as separate structures. The number of entries in the Workspace is shown on the menu item. An icon is displayed to the right which you can click to open the Project Table and include or exclude entries.
Open Project Table button

Open the Project Table panel, so you can select or include the entries for the structure source.

Defaults tools

These tools allow you to specify the default basis set and the default level of theory.

Theory text box and button

Click the button to select the level of theory. A small pane opens with controls for selecting the level of theory. The pane consists of a search text box, a filter button, and a list of available theoretical models. Typing in the text box narrows the list to items that contain the text. Clicking the filter button allows you to set options to restrict the list to certain models, e.g. range-corrected DFT. When you choose an item from the list, the pane closes and the text box (which is noneditable) shows the level of theory you chose.

Making a choice of functional sets the dftname keyword in the gen section of the input file.

See DFT Keywords in the Jaguar Input File for information on the density functionals.

Basis set text box and button

Click the button to select the basis set. A small pane opens with controls for selecting the basis set. The pane consists of a search text box, a filter button, and a list of basis sets. Typing in the text box narrows the list to basis set names that contain the text. Clicking the filter button allows you to set options to restrict the list to basis sets with certain features: ECP, diffuse functions, pseudospectral, relativistic, RI-MP2 compatible. When you choose a basis set from the list, the pane closes and the text box (which is noneditable) shows the basis set you chose.

If the basis set is not available for any of the structures in the Structures table, the cell in the Basis Set column for that structure is colored red. If a composite method is chosen in the Theory text box, the corresponding pre-defined basis set is automatically selected, and the Basis set text box cannot be modified.

See Basis Sets for information on the basis sets available.

pKa prediction method options

For more information on the difference between Jaguar pKa and Macro-pKa, please see Jaguar - pKa Panel.

Jaguar pKa (Micro-pKa) option

Calculate the pKausing the Jaguar pKa prediction module. Please see Jaguar - pKa Panel for more information.

Find pKa atoms using option and menu

Find pKa atoms in the molecule, rather than specifying them manually. The menu offers the following choices:

  • Automatic search—automatically identify pKa atoms in the molecules, and run a pKa calculation for each. Sets ipkasearch=all. The pKa Atom column in the Structures table is disabled and the text reads auto-search.

  • SMARTS—specify one or more SMARTS patterns to identify pKa atoms. Opens a pane in which you can type in the SMARTS pattern or generate one from the Workspace selection (Get from Selection), specify the pKa atom indices in the SMARTS pattern, define another pattern (Define Another) and step through patterns (arrow buttons). A Define button is placed next to the menu so you can reopen the pane to change the definitions. When you close the pane, the SMARTS search is run and the atoms found are entered in the pKa Atom column of the table. A pKa calculation is run for each atom identified by the SMARTS patterns.

    The SMARTS patterns remain defined for the Maestro session, and are used again the next time you choose this option.

Perform conformational searches on input structures (requires MacroModel) option

Run a conformational search on each of the input structures, in both protonated and deprotonated forms, with MacroModel (-csrch command option).

Accuracy options

Select an option for the accuracy level of the conformational search (ipka_csrch_acc):

  • Fast—Requests 100 conformers from the MacroModel conformational search. If the molecule has more than 5 rotatable bonds, this could be insufficient to produce the lowest conformer.
  • Thorough—Requests 3000 conformers from the MacroModel conformational search, with some other adjustments in parameters to produce a thorough coverage of conformational space.
Max number of conformers to use for each species box

Specify the maximum number of conformers to use for the protonated and for the deprotonated form of the molecule (ipka_max_conf). The conformer selection starts from the lowest energy conformer, and is subject to the conformational energy window. If you specify a single conformer (the default), the lowest-energy conformer is taken for each species, and a microscopic pKa calculation is run. If you specify multiple conformers, a macroscopic a pKa calculation is run using all the conformers—see Conformational Flexibility in Jaguar pKa Calculations for details on how the calculation is done.

Conformational energy window text box

Specify the maximum energy of any conformer selected, relative to the lowest energy conformer (ipka_erg_window). Conformers whose energy is above this threshold are not included.

Allow use of zwitterion functional groups option

Use specific functional group patterns and corrections for zwitterions. If this option is deselected, the generic zwitterion patterns are used instead.

Macro-pKa option

Calculate the pKausing the Macro-pKa prediction module. Please see Jaguar - pKa Panel for more information on the module.

Set range for option menu and Min/Max text boxes

Select how you want to define the macro-pKa transitions to consider in the calculation. The range set using the Min and Max text boxes are applied to all structures listed in the Structures table. You can specify a custom range for a molecule by directly editing the cells in the table.

  • pKa— Define macro-pKa transitions by setting a pKa range (pka_max and pka_min). The default range of 2.0 to 12.0 min is sufficient for most systems, but there is no restriction on the range value. See Defining Charge Transitions.

  • Relative Charge—(relative_charges)- Define macro-pKa transitions by setting a range of charges relative to the charge of the molecule. For example, if a molecule has a total charge of 2, and you would like to calculate the macro-pKa transitions of total charges 5 → 4, 4 → 3, 3 → 2, and 2 → 1, set the Minrelative charge as -1 (1 - 2) and Maxrelative charge as 3 (5 – 2).

Perform conformational searches on input structures (requires MacroModel) option

Run a conformational search on each automatically generated tautomer considered in the Macro-pKa calculation. The lowest energy conformers for each tautomer, up to the number set in the Max number of conformers to use for each species text box, are included in the Macro-pKa calculation. This option requires a MacroModel license.

Max number of conformers to use for each species text box

Specify the maximum number of lowest energy conformers for each tautomer to include in the Macro-pKa calculation (csrch). We recommend doing a conformational search with N=2-5 per generated tautomer for larger and more flexible molecules.

Structures table

This table lists the entries in the Project Table that are used as the input structures for the job, according to the choice from the Use structures from option menu. To change the structures used for the calculation, you can change the selected structures or included structures in the Project Table panel or the Entry List panel. You can double-click in a cell to edit the values (ID, In, and Entry Title columns are not editable). The columns of the table may be different depending on the calculation type, and include:

  • ID—The entry ID of the structure.
  • In—Use this column to display the structures in the Workspace, just as in the Project Table panel or the Entry List panel. If you chose Workspace as the source of structures, excluding structures from the Workspace (clearing the In box) removes them from the table.
  • Entry Title—The entry title of the structure.
  • Charge—Specify the charge (molchg in the gen section). Default is 0 and is displayed in italics. The value is stored as a Maestro property.
  • Spin Mult.—Specify the spin multiplicity (multip in the gen section). Default is 1 (singlet) and is displayed in italics. If you use the spin-orbit ZORA Hamiltonian, spin is no longer conserved, and the multiplicity is only related to the number of electrons (1 for even, 2 for odd). The value is stored as a Maestro property.
  • Theory—Specify the level of theory (dftname in the gen section) for each structure. Double-click in a cell to edit the level of theory. A small window is displayed with controls for selecting the functional. These controls are the same as for setting the default theory (see above), except that functionals that are not available for the molecule are dimmed.
  • Basis set—Specify the basis set (basis in the gen section) for each structure. Double-click in a cell to edit the basis set. A small window is displayed with controls for selecting the basis set. These controls are the same as for setting the default basis set (see above), except that basis sets that are not available for the molecule are dimmed. The tooltip for the cell shows the basis set and the number of basis functions for the structure. If a composite method is chosen in the Theory column, the corresponding pre-defined basis set is used and the cell becomes noneditable.
  • pKa Atom (Add H+) and pKa Atom (Remove H+)—Only present if Jaguar pKa (Micro-pKa) is selected. You can choose one or more pKa atoms in any structure, by entering the atom names in the pKa Atom cells or picking the atoms in the Workspace. If you pick multiple atoms, a separate pKa calculation is run for each atom as a subjob of the main job. The atoms that are added to the pKa Atom (Remove H+) column must be hydrogen atoms. The atoms that are added to the pKa Atom (Add H+) column must be nonhydrogen atoms, for which the calculated pKa is that of the conjugate acid (protonated form).
  • Min pKa and Max pKa/Min Relative Charge and Max Relative Charge—Only present if Macro-pKa is selected. The column header is determined by what is selected in the Set range for option menu. Double-click in a cell to set custom Min and Max values for each entry in the table, which overrides the values specified from the Min and Max text boxes above the table.
  • Active Atoms— Only present if Macro-pKa is selected. If you have a good guess of which protons and heavy atoms will be involved in tautomerization processes for the given molecule, you can specify the “active atoms” (active_atoms) that Macro-pKa should consider in its generation of tautomers. This can significantly reduce the number of tautomers considered. Double-click in a cell to choose one or more active atoms for the entry by entering the atom names in the cell or picking the atoms in the Workspace. The cell turns red if an invalid atom name is entered.
Atom-Level Settings button

Click this button to show or hide the controls for making settings at the atomic level for the selected molecule in the selected entries table.

Per-Atom Basis tab

In this tab, you can set the basis set for individual atoms. The tab has a Pick atoms option, which you select to pick the atoms in the Workspace that you want to assign a basis set to. Each pick adds an atom to the table, which shows the atom label, the entry ID, the entry title, and the basis set. You can select the basis set in the same way as in the selected entries table, by double-clicking in the table cell, and choosing the basis set in the window that appears. The basis sets are added to the atomic section of the input file.

Charge Constraints tab

In this tab, you can specify one or more groups of atoms whose net charge is constrained to a particular value. The constraint is applied using the constrained DFT method, and the atoms are defined by Becke's partitioning of atomic volumes [277]. This feature is useful for localizing the charge on part of a molecule, or one molecule in a dimer, for example. To set up a constraint, click New Constraint, pick the atoms for the constraint in the Workspace, then edit the Charge cell to set the net charge on the atoms. A small table appears below the cell so you can set weights for the individual atoms in the constraint. This table is displayed in the tooltip for the cell so you can view the weights. The constraints are added to the cdft section of the input file.

Theory Tab Features

In this tab, you select options for the level of theory used in the calculation—SCF, DFT, LMP2. The controls displayed in this tab depend on the level of theory selected.

Theory settings for option menu

Select an option from this menu to make settings for the three types of theoretical methods used: Hartree-Fock (HF), density functional theory (DFT), and local second-order Møller-Plesset perturbation theory (LMP2). The controls in the rest of the tab depend on the choice you make from this menu.

SCF and DFT options

Set options for SCF and DFT calculations.

SCF Spin treatment options

The treatment of spin restriction in the SCF process can be controlled by three options.

  • Automatic—run a spin-unrestricted calculation for open-shell systems (multip>1) and a spin-restricted calculation for closed-shell systems (multip=1). Sets iuhf=2 in the gen section.

  • Unrestricted—run a spin-unrestricted (UHF or UDFT) calculation for both closed-shell and open-shell systems. For closed-shell systems this may give the same result as a restricted calculation, but can deviate from it where a single determinant is no longer a good description of the wave function. Sets iuhf=1 in the gen section.

  • Restricted—run a spin-restricted (ROHF or RODFT) calculation for open-shell systems (sets iuhf=0 in the gen section).

These options are only displayed if you choose HF (Hartree-Fock) or DFT (Density functional theory) from the Level of theory option menu. The default is Automatic: unrestricted for open-shell HF or DFT calculations, restricted for closed-shell calculations.

When using the spin-orbit ZORA Hamiltonian, the spin is no longer conserved. Time-reversal symmetry takes the place of spin symmetry, and Kramers restriction takes the place of spin restriction. So choosing Restricted runs a Kramers-restricted SCF calculation (where time-reversal symmetry is imposed), and Unrestricted runs a Kramers-unrestricted SCF calculation.

Excited state controls

Select the Excited state option to perform an excited state calculation using either the time-dependent density-functional method (TDDFT), if the level of theory is DFT, or the time-dependent Hartree-Fock (TDHF) method, if the level of theory is HF. (Note that the option label includes (TDHF) or (TDDFT) to distinguish the two levels of theory.) This option sets itddft=1 in the gen section. For a geometry optimization, this option is labeled Optimize first excited state to indicate that only the lowest excited state is optimized.

The full linear response method is used by default. If you want to use the Tamm-Dancoff approximation, you can choose it from the option menu (itda=1 in the gen section). For TDHF, this corresponds to a configuration interaction singles (CIS) calculation.

The excited states are excitations from a reference state. If the reference state is a closed shell, you can choose whether to generate singlet or triplet excited states, or both, from the Excited state type option menu. (These choices set rsinglet=1 and rtriplet=1 in the gen section). This option menu is not available if you are doing a geometry optimization. If the reference state is a spin-unrestricted open-shell state, all possible spin states that are accessible as single excitations are calculated, but there is no classification of these states by spin. The value of S2 is reported for all states, so you can identify the spin state.

You can calculate excited states with both the scalar ZORA and the spin-orbit ZORA Hamiltonians (see the Hamiltonian option menu). For the scalar ZORA Hamiltonian, all the options are available. The spin-orbit ZORA Hamiltonian generates states of mixed spin, so the Excited state type option menu is not available when you choose this Hamiltonian. You can only use the spin-orbit ZORA Hamiltonian with a closed-shell reference state. This Hamiltonian is useful if you are interested in singlet-to-triplet transitions and phosphorescence lifetimes.

Several settings can be made for the excited state methods, which are only available when you select the Excited state option.

Number of excited states text box

Specify the number of excited states (sets nroot). Note that for a geometry optimization, only the lowest singlet excited state is optimized, regardless of the value in this text box.

You should select more excited states than you are actually interested in, for two reasons. The first is that the initial guess might not accurately reflect the final states, and the second is to ensure that near-degeneracies are accounted for.

Maximum TDHF iterations text box
Maximum TDDFT iterations text box

Specify the maximum number of iterations of the diagonalization procedure (sets mitertd).

Energy convergence threshold text box

Specify the threshold used to determine when the energies of the excited states have converged (sets econtd).

Residual convergence threshold text box

Specify the threshold used to determine when the norm of the residual vector for the excited states has converged (sets rcontd).

The excited state controls are only displayed if you choose HF (Hartree-Fock) or DFT (Density Functional Theory) from the Level of theory option menu.

Grid density option menu

Choose the grid density for the DFT calculation, from Medium, Fine, or Maximum. If you read an input file that contained some other grid density, the grid density is set to Other, otherwise this option is unavailable. If you choose a grid density from this menu, the previous grid density specification is replaced. By default, DFT calculations use grids with a medium point density.

This option menu is only displayed if for DFT methods.

Use 3-body dispersion correction with all applicable dispersion-corrected functionals option

Select this option to include an additional correction for three-body effects for any D3 dispersion-corrected functionals. Only present if you choose DFT (Density Functional Theory) from the Level of theory option menu.

LMP2 Options

Set options for LMP2 calculations. See Local MP2 Settings for more information on the method and its settings.

Core localization method option menu

Choose the localization method for the core orbitals from this option menu.Sets loclmp2c in the gen section. This menu is only displayed if you choose LMP2 (Local MP2) from the Level of theory option menu. The options are:

  • None—Do not localize core orbitals (loclmp2c=0). This is the default.
  • Pipek-Mezey—Perform Pipek-Mezey localization, maximizing Mulliken atomic populations (loclmp2c=2).
  • Boys—Perform Boys localization (loclmp2c=1).
  • Pipek-Mezey (alt)—Perform Pipek-Mezey localization, maximizing Mulliken basis function populations (loclmp2c=3).
Valence localization method option menu

Choose the localization method for the valence orbitals from this option menu. Sets loclmp2v in the gen section. This menu is only displayed if you choose LMP2 (Local MP2) from the Level of theory option menu. The options are

  • Pipek-Mezey—Perform Pipek-Mezey localization, maximizing Mulliken atomic populations (loclmp2v=2). This is the default.
  • Boys—Perform Boys localization (loclmp2v=1).
  • Pipek-Mezey (alt)—Perform Pipek-Mezey localization, maximizing Mulliken basis function populations (loclmp2v=3).
Resonance option menu

Choose the handling of resonance structures for aromatic molecules and molecules with conjugated double bonds. Sets ireson in the gen section. This menu is only displayed if you choose LMP2 (Local MP2) or from the Level of theory option menu. The options are:

  • None—Do not delocalize LMP2 pairs over other atoms (ireson=0).
  • Partial delocalization—Delocalize LMP2 pairs over neighboring atoms in aromatic rings (ireson=1).
  • Full delocalization—Delocalize LMP2 pairs over all atoms in aromatic rings (ireson=2).
LMP2 Pairs options

Select the types of LMP2 pairs to include in the calculation. Sets iheter in the gen section. This menu is only displayed if you choose LMP2 (Local MP2) from the Level of theory option menu. The options are:

  • All atom pairs—Treat all atom pairs with LMP2 (iheter=0). This is the default.
  • Hetero atom pairs—Treat atom pairs in which the two atoms are different (except CH pairs) with LMP2 (iheter=1).

RI-MP2 Options

Set options for RI-MP2 calculations. See RI-MP2 Calculations for more information on the method and its settings.

Freeze core option

Select this option to freeze core molecular orbitals (n_frozen_core = -1). The number of orbitals Jaguar freezes by default for each atom is listed here. If this option is not checked, all core molecular orbitals are included in the correlation.

Hamiltonian option menu

For heavy elements, it is necessary to include relativistic effects in the Hamiltonian. In Jaguar there are two ways of doing this: using ECPs, and with an explicit relativistic Hamiltonian. ECPs are handled via the basis set selection. The Hamiltonian option menu allows you to choose the Hamiltonian. The default is Nonrelativistic, which is the usual Schrödinger Hamiltonian. The other choices are for relativistic Hamiltonians, and include (relativistic) in the menu item, to indicate that they include relativistic effects.

  • Nonrelativistic—Use the (nonrelativistic) Schrödinger Hamiltonian. This is the default, and should be used with ECPs. If you choose LMP2 for the level of theory, this Hamiltonian is selected, as LMP2 cannot currently be used with ZORA.

  • Scalar ZORA—Use the scalar ZORA Hamiltonian (relham=zora-scalar or zora-1c in the gen section). This option is only available for single-point HF and DFT calculations. If you choose this option for LMP2, the Level of theory is reset to DFT.

  • Spin-orbit ZORA—Use the spin-orbit ZORA Hamiltonian (relham=zora-so or zora-2c in the gen section). The Hamiltonian includes spin-orbit coupling, which mixes states of different spin and spatial symmetry. Properties are not available with this Hamiltonian. This option is only available for single-point HF and DFT calculations. If you choose this option for LMP2, the Level of theory is reset to DFT.

Both of the ZORA Hamiltonians use a one-center approximation for the ZORA integrals, with the potential taken from the atomic initial guess (potential=local in the relativity section). By default the ZORA integrals are only evaluated for elements with Z > 18; lighter atoms are treated nonrelativistically. You can override this by including a relatom keyword in the relativity section, set to a space- or comma-separated list of elements, e.g. relatom=C N O F.

For ZORA calculations, it is recommended that you choose a heavy-atom basis set that is contracted specifically for ZORA. These basis sets have zora in the name. The dyall-v2z_zora-j-pt-gen basis set is a double-zeta polarized basis set similar to cc-pvdz; the dyall-2zcvp_zora-j-pt-gen basis set adds outer core polarization. Both basis sets are generally contracted, and cover elements up to Rn. There are semi-segmented versions of these basis sets that run faster without loss of accuracy, dyall-v2z_zora-j-pt-seg and dyall-2zcvp_zora-j-pt-seg. The sarc-zora basis set is also of double-zeta quality, and is a segmented contraction, covering elements from La to Rn. For a higher quality, you can use the dyall-3zvp_zora-j-pt-seg and dyall-3zcvp_zora-j-pt-seg basis sets, which are triple-zeta basis sets.

SCF Tab Features

In this tab you set the parameters that control the SCF convergence. Keywords for the gen section of the input file that correspond to the controls in this tab are given in parentheses.

Accuracy level option menu

Set the accuracy for pseudospectral calculations, or turn off the pseudospectral method.

  • Quick— Use mixed pseudospectral grids with loose cutoffs (Sets iacc=3).
  • Accurate— Use mixed pseudospectral grids with accurate cutoffs (Sets iacc=2).
  • Ultrafine— Use ultrafine pseudospectral grids with tight cutoffs (Sets iacc=1).
  • Fully analytic— Perform a fully analytic calculation: turn off the pseudospectral method (Sets nops=1). Can be run in parallel with OpenMP threads—see Running a Multithreaded Jaguar Job with OpenMP.

For more information on grids and cutoffs, see The Grid File for Jaguar Calculations and The Cutoff File for Jaguar Calculations.

Initial guess option menu

Choose the method for generating an initial guess for the molecular orbitals.

  • Atomic overlap—Construct a guess for the molecular orbitals from atomic orbitals (iguess=10). The core orbitals are set to the atomic core orbitals. The overlap matrix is diagonalized in the space of the valence atomic orbitals, and the eigenvectors with the largest eigenvalues are taken for the valence orbitals. The entire set is orthogonalized core first, then valence. This is the default.

  • Atomic density—Construct a guess from a superposition of atomic densities (iguess=11). The density is projected onto the AO basis. The resulting matrix is diagonalized to give natural orbitals, which are used as the initial guess orbitals.

  • Core Hamiltonian—Generate an initial guess by diagonalizing the one-electron Hamiltonian matrix (iguess=0). This is rarely a good guess, as the orbitals are usually too tight.

  • Ligand field theory—For transition metal complexes, use ligand field theory to construct an initial guess for the metal d orbitals. (iguess=25) An effective Hamiltonian is diagonalized, taking into account the assigned formal charges on the metal and the ligand and the occupation of the ligand orbitals, to determine the d-orbitals and the orbital ordering. The core and ligand orbitals are determined from the atomic orbitals using the atomic overlap.

  • Ligand field theory with d-d repulsion—For transition metal complexes, use ligand field theory including d-d repulsion to construct an initial guess (iguess=30). The procedure is the same as above, except that repulsion between the d electrons on the metals is included to determine the orbital ordering and hence the occupation of the d orbitals and the spin state.

Convergence criteria section

In this section you set the criteria for convergence of the SCF process.

Maximum iterations text box

Specify the maximum number of SCF iterations in this text box (maxit). The default value is 48. The absolute maximum allowed is 5000.

Energy convergence text box

Specify the SCF energy convergence threshold in this text box (econv). The default value is 5.0x10-5 Eh.

RMS density matrix change text box

Specify the SCF density convergence threshold in this text box. This value is the maximum change in the RMS density difference between iterations. (dconv). The default value is 5.0x10-6.

Convergence methods section

In this section you choose the methods used to enhance or control convergence.

SCF level shift text box

Specify the level shift for the virtual orbitals (vshift). The default value is 0.0 for non-metallic systems and Hartree-Fock calculations. For DFT calculations on metallic systems the default is 0.2 for hybrid functionals, 0.3 for pure functionals.

Thermal smearing option menu

Select the thermal smearing method for convergence control (ifdtherm). The menu options are:

  • None— Do not use thermal smearing (ifdtherm=0).
  • FON— Fractional occupation number method (ifdtherm=1).
  • pFON— Pseudo-fractional occupation number method (ifdtherm=2).

See the Jaguar User Manual for details of this method.

Initial temperature text box

Set the initial temperature for thermal smearing. (fdtemp in the gen section of the input file). The initial temperature text box is only available if you choose an item other than None from the Thermal smearing option menu.

Convergence scheme option menu

Choose the SCF convergence acceleration scheme (iconv).

  • DIIS— Use the DIIS convergence scheme (iconv=1).
  • OCBSE— Use the OCBSE convergence scheme (iconv=3).
  • GVB-DIIS— Use the GVB-DIIS convergence scheme (iconv=4).
  • Other— Selected if the input file uses another convergence scheme, otherwise unavailable.

For more information on these convergence schemes, see the Jaguar User Manual.

Force convergence option

Attempt to force convergence by adding level shift and decreasing it during iterations, fixing the number of canonical orbitals, and running at ultrafine accuracy (vshift, iacscf=1).

Compute wave function stability option

Perform wave function stability analysis (wf_stability = 1). Eigenvalues of the diagonalized molecular orbital Hessian are reported.

Orbitals section

Set options relating to the orbital occupations, canonicalization, and localization.

Fixed symmetry populations option

Fix the number of electrons in each irreducible representation (ipopsym=1).

Use consistent orbital sets when all input structures are isomers option

When performing calculations on a set of isomers, taken either from the project table or from a file, select this option to ensure that all calculations use the same number of canonical orbitals. This ensures consistency of the calculations and enables the results to be validly compared.

This option is not present in the Jaguar - Reaction panel, as the structures are not isomeric.

Final localization option menu

Choose the localization method for the valence orbitals from this option menu (locpostv).

  • None— Do not localize final valence orbitals (locpostv=0). This is the default.
  • Pipek-Mezey— Perform Pipek-Mezey localization, maximizing Mulliken atomic populations (loclpostv=2).
  • Boys— Perform Boys localization (loclmp2c=1).
  • Pipek-Mezey (alt) Perform Pipek-Mezey localization, maximizing Mulliken basis function populations (locpostv=3).

Optimization Tab Features

In this tab you set parameters that control the optimization of geometries, and set constraints on geometric parameters in the optimization.

Maximum steps text box

Enter the maximum number of geometry steps to be taken in the optimization. (Sets maxitg.)

Many molecules will meet the convergence criteria after ten or fewer geometry iterations. Input containing very floppy molecules, transition metal complexes, poor initial geometries, or poor initial Hessians may require many cycles to converge.

Switch to analytic integrals near convergence option

When the optimization approaches convergence, switch to using analytic integrals rather than the pseudospectral method. This option is useful for cases where tight convergence is required, as the pseudospectral method may not provide sufficient accuracy. The switch is made when the quantities used to assess convergence are within a factor of 10 of the relevant convergence threshold (sets nops_opt_switch=10; this can be changed in the Edit Job Dialog Box).

Convergence criteria option menu

Set the convergence criteria for geometry optimizations. See Geometry Optimization and Transition-State Keywords in the Jaguar Input File for details of the criteria.

  • Loose—These thresholds are five times larger than the default thresholds. (Sets iaccg=3.)
  • Normal— Set the convergence criteria to the defaults. (iaccg is not set and different defaults are used depending on the system.)
  • Accurate—Set the convergence criteria to the defaults, given in Table 7 in Geometry Optimization and Transition-State Keywords in the Jaguar Input File. (Sets iaccg=2.)
  • Tight—These thresholds are ten times smaller than the default thresholds. (Sets iaccg=5.)
  • Custom—The Energy change, Gradient RMS, and Maximal displacement RMS text boxes are displayed, so you can enter the values you want to use for these criteria.

For optimizations in solution, the default criteria are multiplied by a factor of three, and a higher priority is given to the energy convergence criterion.

Initial Hessian option menu

Choose an initial guess for the Hessian. Sets inhess in the gen section. The choices are:

  • Fischer-Almlof—Use the Fischer-Almlof initial guess. Sets inhess=-1.

  • Schlegel—Use the Schlegel initial guess (the default). Sets inhess=0.

  • Unit Hessian—Use the unit matrix for the initial Hessian. Sets inhess=1.

  • Quantum mechanical—Calculate the Hessian with the given basis set. This is the most expensive but most accurate option, recommended for floppy molecules and other molecules that are difficult to optimize. Sets inhess=4.

  • Other—Read the Hessian from the input file hess section if it exists (see The hess Section of the Jaguar Input File). Otherwise use the default. Automatically selected if the input file has a Hessian, which is the case for restarting a geometry optimization. Sets inhess=2.

Coordinates option menu

Choose a coordinate representation to define the optimization parameters. Sets intopt in the gen section. The ideal set of coordinates is one in which the energy change along each coordinate is maximized, and the coupling between coordinates is minimized. The choices are:

  • Redundant internal—Use internally-generated redundant internal coordinates for the optimization parameters. Sets intopt=1. This is the default, and the most efficient choice in most cases. New coordinates are chosen automatically if a group of atoms becomes collinear.

  • Cartesian—Use Cartesian coordinates for the optimization parameters. Sets intopt=0. Avoids the problems of collinear coordinate sets, but is likely to take longer than for redundant internal coordinates.

  • Z-matrix—Use the Z-matrix from the input file for the optimization parameters. Sets intopt=2. If the geometry input is in Cartesian format or contains a second bond angle rather than a torsional angle for any atom intopt is set to 1. This item is unavailable if you are doing an IRC calculation.

Save intermediate geometries to output structure file option

Save the geometry at each step of the optimization to the output structure file. The structures at each geometry step are imported into Maestro as an entry group. If the geometry optimization fails, you can select one of these structures in Maestro to restart the optimization. Sets ip472=2 in the gen section. You do not need to set this option to inspect the energy convergence, which you can do in the QM Monitor Panel.

Add New Constraint section

Choose a constraint type and pick atoms in the Workspace to define the constraint. When you have picked the required number of atoms for the constraint type, the constraint is listed in the Constraints table. Cartesian constraints are marked with an asterisk in the zmat section; distance, angle, and dihedral constraints are added to the coord section, which is created if it does not exist. You can also choose to add all constraints of a particular type.

Type option menu

Choose the type of constraint. Choices are Cartesian X, Cartesian Y, Cartesian Z, Cartesian XYZ, Distance, Angle, and Dihedral. The Cartesian constraints constrain movement in the specified direction (X, Y, Z, or all three).

Pick option and menu

Choose an object from this option menu, then pick atoms in the Workspace to define the constraint. When you choose from this menu, the Pick option is automatically selected. The available objects are Atoms for Cartesian constraints, and Atoms and Bonds for all other types of constraint. The atoms are marked in the Workspace as you pick them, and each constraint is marked in the Workspace and entered in the Constraints table as it is completed.

Add object button

This button adds all of the specified object type to the constraints table. It is mainly useful when you want to optimize only a small part of a molecule, which you can do by constraining the whole system, then deleting those constraints that you don't want. The button's label and function depend on the choice you make from the Type option menu:

  • Add Selected Atoms—Add the atoms that are selected in the Workspace as constraints. Only available for Cartesian constraints. You can select atoms in the Workspace then click this button to add them to the constraints table.

  • Add All Atom Pairs—Add all atom pairs in the molecule as constraints, whether bonded or not. This choice completely constrains all free parameters, so it is only useful as a first step to removing constraints on the atoms you want to move. Only available for distance constraints.

  • Add All Bond Angles—Add all bond angles in the molecule, i.e. all angles in which the atom at the apex of the angle is bonded to the two other atoms. Only available for angle constraints.

  • Add All Torsions—Add all bonded torsions in the molecule, i.e. all dihedrals defined by three contiguous bonds. Only available for dihedral constraints.

Constraints table

Displays the constraints with their type, and also the target value, if it is a dynamic constraint. You can select one row at at time in the table. The constraint for the selected row is highlighted in the Workspace. You can make a constraint dynamic by entering the desired value in the Target Value column.

You can delete a constraint by selecting it in the table and clicking Delete. To remove all constraints, click Delete All.

Properties Tab Features

In this tab, you select the properties you want to calculate and set any relevant options.

The tab consists of a table listing all the available properties, and controls for each of the properties that are displayed in the lower portion of the tab when you select the row for the property in the table.

Properties Table

The properties table lists all the properties that can be selected for calculation. Properties that are not available with the chosen level of theory are grayed out in the table.

To set options for a property, click the row containing the property. The controls for the property are displayed in the lower portion of the panel. If the property is not available for the chosen level of theory, the controls are displayed but are not available.

To select a property for calculation, click the check box in the Calculate column for the property.

Vibrational Frequencies Controls

Set options for vibrational frequency and thermochemistry calculations. See Jaguar Vibrational Frequencies for details.

Use available Hessian option

Select this option if there is a Hessian available in the input file and you want to use it to calculate the frequencies. Sets ifreq = −1 in the gen section. Otherwise, the Hessian is calculated. The Hessian from a geometry optimization is not usually accurate enough for frequency calculations.

IR intensities option

Calculate infrared and Raman intensities. Only available for closed-shell wave functions. Sets irder = 1 in the gen section. See Infrared and Raman Intensities for more information.

Atomic masses option menu

Select the option for the atomic masses used in the frequency calculations. Sets massav in the gen section. The choices are:

Most abundant isotopes
Use the mass of the most abundant isotopes (massav = 0). This is the default.
Average isotopic masses
Use the average atomic mass (massav = 1).

For information on setting isotopic mass numbers for individual elements, see Changing Atom and Residue Properties.

Scaling controls

Select options for the scaling of the frequencies. The keywords set in the gen section are given for each option. See Scaling of Jaguar Frequencies for more information.

None
Do not scale frequencies. This is the default. (isqm = 0)
Pulay SQM
Scale frequencies with the Pulay SQM method and use scaled frequencies in thermochemistry calculations (isqm = 1). Only available for B3LYP/6-31G calculations (with or without polarization).
Automatic
Scale frequencies using predetermined factors for the basis set and method chosen (auto_scale = 1). Optimized factors are available for a wide range of basis sets and methods.
Custom
Scale frequencies using the factor given in the text box, which is displayed when you choose this item (scalfr).
Thermochemistry controls

Set options and values for thermochemical properties (enthalpy, Gibbs energy, entropy, heat capacity, and so on). You can calculate thermochemical properties at a range of temperatures for the given pressure. Along with the total internal energy, total entropy, and total free energy (in hartrees) at the given (or initial) temperature, the thermochemical property values as a function of temperature and pressure are added to the output Maestro file as Maestro properties. They can be plotted in the Thermochemistry Viewer Panel.

Pressure
Enter the pressure in atmospheres. The default is 1.0 atm. Sets press in the gen section.
Start temperature
Enter the initial temperature in K. The default is 298.15 K. Sets tmpini in the gen section.
Increment
Enter the temperature step in K. Sets tmpstp in the gen section.
Number of steps
Enter the number of temperature steps. Sets ntemp in the gen section.
Output units
Select an option for output in kcal/mol or kJ/mol. The default is kcal/mol (for H and G) and cal/mol K (for Cv and S). Sets eunit in the gen section.

Surfaces Controls

Set options for generating plot data on a 3D grid (a "volume") that is used in Maestro to display surfaces. Plot data is written to a .vis file.

Electrostatic potential option

Calculate the electrostatic potential (ESP) on the grid (sets iplotesp=1 in the gen section). Also performs an analysis of the ESP on an isodensity surface and reports the results in the output file and as entry and atom properties in the Maestro file.

Average local ionization energy option

Calculate the average local ionization energy (ALIE) on the grid (sets iplotalie=1 in the gen section). Also performs an analysis of the ALIE on an isodensity surface and reports the results in the output file and as entry and atom properties in the Maestro file.

Energy units option menu

Select the units used to represent the ESP and the ALIE (sets espunit in the gen section).

Noncovalent interactions option

Calculate reduced density gradient and interaction strength for visualization of noncovalent interactions (sets iplotnoncov=1 in the gen section). See the topic Noncovalent Interactions Overview for an explanation.

Noncovalent grid density text box

Set the grid density for the reduced density gradient and interaction strength points for noncovalent interactions (sets plotresnoncov in the gen section). The default is 20 points per angstrom. A high grid density is needed for good visualization.

Electron densities options

Calculate the electron density and optionally the electron density difference on a grid. The two options are:

  • Density only—Calculate only the electron density for the final converged wave function (sets iplotden=1 in the gen section).

  • Density and density difference—Calculate the final converged electron density function and the electron density difference between the final converged density and the initial guess density (sets iplotden=2 in the gen section). The interpretation of this density difference depends on the initial guess. For example, if the initial guess density is the superposition of atomic densities, then the difference density is the density change on molecule formation. If it is derived from another geometry, it represents the relaxation of the density due to the geometry change.

Spin density option

Calculate the electron spin density on the grid (sets iplotden=1 in the gen section). Only available for UHF and UDFT wave functions.

Molecular orbitals option

Calculate the specified molecular orbitals on the grid. Not available for MP2 calculations. Localized orbitals are calculated if the localization was performed.

Choose the references for the molecular orbital indices from the option menus and enter the relative index in the text box.

HOMO -:  Count down from the HOMO, inclusive.
LUMO +:  Count up from the LUMO, inclusive.

Thus, From: HOMO - 0 To: LUMO + 0 includes both the HOMO and the LUMO. These controls set iorb1a and iorb2a in the gen section. The controls for beta orbitals are only available for UHF and UDFT wave functions, and set iorb1b and iorb2b in the gen section.

NTO for excited states option

Calculate natural transition orbitals (NTOs) for each excited state in a TDDFT calculation, and write out the surfaces for each particle and hole NTO with an eigenvalue (occupation) greater than 0.1. Sets tddft_nto to 1 in the gen section.

Box size adjustment text box

Enter a value to adjust the size of the box used to calculate the grid. The default box size encompasses the van der Waals radii of all atoms in the molecule. Sets xadj, yadj and zadj in the gen section.

Grid density text box

Enter the number of grid points per angstrom. Sets plotres in the gen section.

Atomic Electrostatic Potential Charges Controls

Set options for charge fitting to the electrostatic potential. The atomic charges are written to the output Maestro (.mae) file and are available in Maestro as the partial charge. By default, the values at the nuclei are also added as atom properties to the output Maestro file.

For electrostatic potential fitting of an LMP2 wave function, you should also compute a dipole moment for more accurate results, since the charge fitting will then include a coupled perturbed Hartree-Fock (CPHF) term as well. You might also want to constrain the charge fitting to reproduce the dipole moment, as described below. Because the CPHF term is computationally expensive, it is not included in LMP2 charge fitting by default.

Fit ESP to option menu

Choose option for fitting electrostatic potential. Sets icfit in the gen section.

Atomic centers
Fit to atomic centers only (icfit=1).
Atom + bond midpoints
Fit to atomic centers and bond midpoints (icfit=2).
Constraints option menu

Choose the level of charge and multipole moment constraints applied to the fit. Sets incdip in the gen section. The option All of the above applies each level sequentially (incdip=-1) .For LMP2 wave functions, only dipole moments are available.

Note that the more constraints you apply to electrostatic potential fitting, the less accurately the charge fitting will describe the Coulomb field around the molecule. The dipole moment from fitting only the charges is generally very close to the quantum mechanical dipole moment as calculated from the wave function. Constraining the charge fitting to reproduce the dipole moment is generally not a problem, but you might obtain poor results if you constrain the fitting to reproduce higher multipole moments. However, this option is useful for cases such as molecules with no net charge or dipole moment.

If multipole moment calculations are performed, the moments are also computed from the fitted charges for purposes of comparison.

Grid type options

Select the grid type for calculating the electrostatic potential. For either grid type, points within the molecular van der Waals surface are discarded. The van der Waals surface used for this purpose is constructed using DREIDING [108] van der Waals radii for hydrogen and for carbon through argon, and universal force field [105] van der Waals radii for all other elements. These radii are listed in Table 2 in Keywords in the Jaguar Input File That Specify Physical Properties. The radius settings can be altered by making vdw settings in the atomic section of an input file, as described in The atomic Section of the Jaguar Input File.

  • Spherical—Use a spherical grid on each atom, like those used for pseudospectral or DFT calculations. Sets gcharge = −1 in the gen section.
  • Rectangular—Use a rectangular grid [107]. Sets gcharge = −2 in the gen section. The grid spacing in bohr is specified in the text box (sets wispc in the gen section).

Mulliken Population Analysis Controls

This section provides three method options for the Mulliken population analysis. Sets mulken in the gen section. See Mulliken Population Analysis for more information.

  • By atom—Calculate Mulliken populations by atom (mulken=1).
  • By atom and basis function—Calculate Mulliken populations by atom and by basis function (mulken=2).
  • Bond populations—Calculate Mulliken bond populations (mulken=3).

NBO Analysis Controls

There are no specific controls for NBO analysis [110, 111]. The default NBO analysis is performed. Adds an empty nbo section to the input file. See Natural Bond Orbital (NBO) Analysis for more information.

Multipole Moments Controls

There are no specific controls for multipole moments. Dipole, quadrupole, octupole and hexadecupole moments are calculated. Sets ldips=5 in the gen section. See Multipole Moments from Jaguar Calculations for more information.

Polarizability/Hyperpolarizability Controls

These controls allow you to specify which polarizabilities are calculated (static or dynamic; alpha, beta, gamma) and which method is used. The polarizabilities are reported in atomic units.

Static option

Calculate the specified static polarizabilities with the chosen method. The trace of the polarizability tensor (alpha) is reported as an entry property, Polarizability.

Property / Method option menu

Select the combination of property and method. Alpha, beta, and gamma are available with the analytic method, and alpha and beta with the finite field method. Sets ipolar in the gen section.

Finite field text box

For finite field methods, enter the field strength in atomic units. Sets efield in the gen section.

Dynamic alpha, beta option

Calculate dynamic (frequency-dependent) polarizabilities at a given frequency.

Type options

Specify the type of frequency-dependent calculation to perform.

  • Second Harmonic Generation (SHG)—calculate polarizabilities for second harmonic generation, or frequency doubling; the frequencies are of the same sign and magnitude.

  • Optical Rectification—calculate polarizabilities for optical rectification where the frequencies are of the opposite sign but the same magnitude.

Frequency text box

Specify the frequency of the photon, given in terms of an energy gap in eV.

NMR Shieldings Controls

There are no specific controls for NMR shielding calculations. The values reported for this property are the shieldings, in ppm; the shifts must be calculated from the shieldings and a reference value. Shifts for 1H and 13C are calculated based on a linear fit to experimental data. Sets nmr=1 in the gen section. For Boltzmann-averaged chemical shifts, see spectroscopy.py: Calculation of Boltzmann-Averaged Properties. For more information, see NMR Shielding Constants.

Atomic Fukui Indices Controls

There are no specific controls for Fukui indices. Sets fukui=1 in the gen section. See Atomic Fukui Indices for more information.

Stockholder Charges Controls

There are no specific controls for stockholder (Hirshfeld partitioning) charges. Sets stockholder_q=1 in the gen section. See Stockholder Charges for more information.

Vibrational Circular Dichroism Controls

There are no specific controls for calculation of vibrational circular dichroism (VCD) spectra. Sets ivcd=1 in the gen section. See Vibrational and Electronic Circular Dichroism for more information.

You can run VCD calculations in parallel, by selecting multiple processors for the job. (It is actually only the most time-consuming part, the frequency calculation, that is run in parallel.) For a complete workflow including a conformational search, use the Jaguar Spectroscopy Panel.

The spectra can be plotted in the Spectrum Plot Panel.

Electronic Circular Dichroism Controls

There are no specific controls for calculation of electronic circular dichroism (ECD) spectra. Sets ecd=1 in the gen section. ECD is only available for calculation if you have set up a singlet TDDFT calculation in the Tamm-Dancoff approximation (itddft = 1, itda = 1, rsinglet = 1 in the gen section). See Vibrational and Electronic Circular Dichroism for more information.

You can run ECD calculations in parallel, by selecting multiple processors for the job. (It is actually only the most time-consuming part, the frequency calculation, that is run in parallel.) For a complete workflow including a conformational search, use the Jaguar Spectroscopy Panel.

The spectra can be plotted in the Spectrum Plot Panel.

Raman Spectroscopy Controls

There are no specific controls for Raman spectroscopy. Selecting this property generates Raman intensities. Sets ifreq=1 and iraman=1 in the gen section. The spectrum can be plotted in the Spectrum Plot Panel.

Mössbauer Controls

These controls allow you to specify the atom for which Mössbauer properties are calculated and its nuclear quadrupole moment. The properties generated are Nuclear Density, in au, and Quadrupole Splitting, in mm/s. The properties are added as atom-level properties, as they apply to specific atoms. Sets mossbauer=1 in the gen section.

Atomic number text box

Specify the atomic number of the element for which Mössbauer properties are calculated. These properties are calculated only for this element; if the element is not present in a molecule, no calculation is done. Sets moss_atnum in the gen section.

Nuclear quadrupole moment text box

Specify the nuclear quadrupole moment to use for the specified element. A default quadrupole moment is provided for Z = 26, 28, 50, 51, and 53 (Fe, Ni, Sn, Sb, I). Sets moss_nuc_quadrupole in the gen section.

Solvation Tab Features

Solvent model option menu

Choose the solvent model from this option menu. The choices are

  • None—do not include solvation, run a gas phase calculation only.
  • PBF—use the standard Poisson-Boltzmann continuum solvation model. This model generally produces better energies than the PCM models.
  • PCM—use one of several polarizable continuum models for solvation. The PCM models generally produce smoother convergence in geometry optimizations than the PBF model. See PCM Model for more information on these models. Options for selection of the model and its parameters are displayed when you choose this option.
  • SM6—use the Minnesota solvent model SM6 [231]. This model can only be used with water as the solvent. Only available for single-point and rigid scan calculations.
  • SM8—use the Minnesota solvent model SM8) [223]. This model can be used with all available solvents. Only available for single-point and rigid scan calculations.
  • SMD—use the Minnesota solvation model SMD [321]. This model can be used with all available solvents. Available for single-point, geometry optimization, and frequency calculations.

Apart from the Solvent option menu, the remaining controls in the tab are unavailable for the SM6 and SM8 models.

PCM model option menu

Choose a specific polarizable continuum model. See PCM Model for more information on these models. Only available when you choose PCM from the Solvent model option menu.

  • CPCM—use the C-PCM model [234].
  • COSMO—use the COSMO model [232].
  • SS(v)PE—use the SS(v)PE model (surface simulation of volume polarization for electrostatics [235]).
PCM radii option menu

Choose the atomic radii to use with the polarizable continuum model. See PCM Model for more information on these parameters. Only available when you choose PCM from the Solvent model option menu.

  • Bondi—use Bondi radii [241].
  • UFF—use radii from the Universal Force Field [105].
  • Klamt—use Klamt radii [242]
PBF single-point energy at convergence option

Run a single-point calculation with the PBF solvation model when the optimization with the PCM model has converged. PBF generally produces better energies than the PCM models. Only available when you choose PCM from the Solvent model option menu, and the Jaguar task involves an optimization.

Solvent text box and button

Click the button to select the solvent. A small pane opens with controls for selecting the solvent. The pane consists of a search text box, a filter button, and a list of available solvents. Typing in the text box narrows the list to solvent names that contain the text. Clicking the filter button allows you to set options to restrict the list to solvents with certain features: common, halogenated, aromatic, hydrocarbon, carbonyl, polar, and non-polar solvents. When you choose a solvent from the list, the pane closes and the text box (which is noneditable) shows the solvent you chose. For pKa calculations, the only solvent choices are Water, and DMSO. Water is the default for all except CH and NH acids, whose default is DMSO.

See Solvation Keywords in the Jaguar Input File for a list of available solvents.

Optimize in gas phase (needed for solvation energy) option

Optimize the geometry in the gas phase first, and use this energy as the gas-phase reference energy used to calculate the solvation energy. Sets nogas=0 in the gen section. Not present for single-point and rigid scan calculations.

Output Tab Features

In this tab, you can specify options for information to be included in the output file, and select other file formats for which input files are to be written.

Write input files in the selected formats

Select items from this list to write input files for the job in the given format. You can choose multiple formats using shift-click and control-click. Each choice sets the corresponding ipn option in the gen section.

Extra detail to be written to output file

Select items from this list to write extra information to the output file. You can choose multiple items using shift-click and control-click. Each choice sets the corresponding ipn option in the gen section.

Orbital coefficients to be written to output file

In this section you can select the stage at which orbital coefficients are written to the output file, select the orbitals to write and the format in which they are written. To write orbital coefficients for a given stage, select the stage in the list, then choose items from the Orbitals and Format option menus. Sets the appropriate ipn keyword (in the range n=100-107) in the gen section to the value for the chosen format.

Calculation stage list

Select a calculation stage from the list. You can only select one stage at a time. When you have selected a stage, you can choose items from the Orbitals and Format option menus to set the writing of the orbital coefficients. The choice determines which ipn keyword is set.

Orbitals option menu

Choose the orbitals to print. Choices are None (the default), Occupied, or All. Used to determine the value of the ipn keyword.

Format option menu

Choose the format to use in printing. Used to determine the value of the ipn keyword.

Estimated total time text and View details link

Displays an estimate of the total clock-time for the job. Click on the View details link to open the Estimated Total Time Details Dialog Box. For more information, see Timings for Typical Jaguar Jobs.

Keywords text box

Enter keywords and macros for the gen section. These keywords and macros override settings made elsewhere in the panel. They do not appear in the input file when you edit it with the Edit Job Dialog Box, but are added to the gen section when the file is written out on clicking Run. For more information on the keywords you can use, see The gen Section of the Jaguar Input File.

Job toolbar

Manage job submission and settings. See Job Toolbar for a description of this toolbar.

The Job Settings button opens the Optimization - Job Settings Dialog Box, where you can make settings for running the job.

Status bar

The status bar displays information about the current job settings and status for the panel. The settings includes the job name, task name and task settings (if any), number of subjobs (if any) and the host name and job incorporation setting. The job status can include messages about job start, job completion and incorporation.

Use the Reset button to reset the panel to its default settings and clear any data from the panel. You can also reset the panel from the Job toolbar.

The status bar also contains the Help button , which opens the help topic for the panel in your browser. If the panel is used by one or more tutorials, hovering over the Help button displays a button, which you can click to display a list of tutorials (or you can right-click the Help button instead). Choosing a tutorial opens the tutorial topic.

Tutorials

Related Topics

Geometry Optimization Examples

Note: As in energy calculations, geometry optimizations with default settings are done in gas-phase, in the pseudospectral approximation and with symmetry enabled.

Example input file (opt-default-0001.in):

&gen
igeopt=1
dftname=B3LYP-D3
basis=6-31G**
&
&zmat
O1   0.0000000000      0.0000000000     -0.0667079824
H2   0.0000000000      0.7594973815      0.5293520449
H3   0.0000000000     -0.7594973815      0.5293520449
&

To submit the job from the command line, download the input file (below) and enter the following command:

$SCHRODINGER/jaguar run -jobname=opt_default_0001 opt-default-0001.in

Click a button to download the file. The Output files are those produced when the job is run.

Files generated with release version: 2024-4

Input file: opt-default-0001.in
Output files

Note: Only the gradient is calculated. No optimization steps are taken.

Example input file (opt-justgrad-0001.in):

&gen
igeopt=-1
dftname=B3LYP-D3
basis=6-31G**
&
&zmat
O1   0.0000000000      0.0000000000     -0.0667079824
H2   0.0000000000      0.7594973815      0.5293520449
H3   0.0000000000     -0.7594973815      0.5293520449
&

To submit the job from the command line, download the input file (below) and enter the following command:

$SCHRODINGER/jaguar run -jobname=opt_justgrad_0001 opt-justgrad-0001.in

Click a button to download the file. The Output files are those produced when the job is run.

Files generated with release version: 2024-4

Input file: opt-justgrad-0001.in
Output files

Note: Setting ip11=2 prints bond-lengths, bond angles, and torsional angles.

Example input file (opt-constrained-0001.in):

&gen
igeopt=1
dftname=b3lyp-d3
basis=6-31G*+
ip11=2
&
&zmat
C1      3.5805150460579   1.0177528698027  -1.9243164118183
C2      3.4908367628946   1.8991834826942  -0.8577327440766
H3      3.8481121834824   1.3615865686319  -2.9132327668003
H4      3.3844036243266  -0.0371368458295  -1.7942759084100
H5      3.2232187913958   1.5535791563670   0.1308336417221
H6      3.6859144706852   2.9543012314815  -0.9857403836680
&
&coord
C1 C2 #
&

To submit the job from the command line, download the input file (below) and enter the following command:

$SCHRODINGER/jaguar run -jobname=opt_constrained_0001 opt-constrained-0001.in

Click a button to download the file. The Output files are those produced when the job is run.

Files generated with release version: 2024-4

Input file: opt-constrained-0001.in
Output files

Note: Jaguar geometry optimizations use redundant internal coordinates by default.

Example input file (opt-zmatwdummy-0001.in):

&gen
igeopt=1
dftname=b3lyp
basis=6-31G*
ip11=2
&
&zmat
H1
C2 H1 d1
N3 C2 d2 H1 a1
N4 C2 d2 N3 a1 H1 180
C5 N3 d3 C2 a2 H1 180.0
C6 N4 d3 C2 a2 H1 180.0
X7 C2 1.0 H1 90.0 N3 -90.0
C8 C2 d4 X7 90.0 H1 180.0
H9 C8 d5 C6 a3 N4 180.0
H10 C6 d6 C8 a4 H9 0.0
H11 C5 d6 C8 a4 H9 0.0
&
&zvar
d1 = 1.09
d2 = 1.33
d3 = 1.33
a1 = 120.0
a2 = 120.0
a3 = 120.0
a4 = 120.0
d4 = 2.75
d5 = 1.09
d6 = 1.09
&

To submit the job from the command line, download the input file (below) and enter the following command:

$SCHRODINGER/jaguar run -jobname=opt_zmatwdummy_0001 opt-zmatwdummy-0001.in

Click a button to download the file. The Output files are those produced when the job is run.

Files generated with release version: 2024-4

Input file: opt-zmatwdummy-0001.in
Output files

Note: Setting iaccg=5 activates tight convergence criteria. It corresponds to 0.1 times the default criteria from Table 7 of the `Geometry Optimization and Transition-State Keywords` page. iaccg=2 corresponds to default convergence criteria.

Example input file (opt-tightconv-0001.in):

&gen
igeopt=1
iaccg=5
dftname=B3LYP-D3
basis=6-31G**
&
&zmat
O1   0.0000000000      0.0000000000     -0.0667079824
H2   0.0000000000      0.7594973815      0.5293520449
H3   0.0000000000     -0.7594973815      0.5293520449
&

To submit the job from the command line, download the input file (below) and enter the following command:

$SCHRODINGER/jaguar run -jobname=opt_tightconv_0001 opt-tightconv-0001.in

Click a button to download the file. The Output files are those produced when the job is run.

Files generated with release version: 2024-4

Input file: opt-tightconv-0001.in
Output files

Note: The setting gconv2=1.0e-4 activates a tighter criterion for RMS gradient convergence. The default setting is 3.0e-4.

Example input file (opt-tightconv-0002.in):

&gen
igeopt=1
gconv2=1.0e-4
basis=6-31G**
dftname=B3LYP-D3
&
&zmat
O1   0.0000000000      0.0000000000     -0.0667079824
H2   0.0000000000      0.7594973815      0.5293520449
H3   0.0000000000     -0.7594973815      0.5293520449
&

To submit the job from the command line, download the input file (below) and enter the following command:

$SCHRODINGER/jaguar run -jobname=opt_tightconv_0002 opt-tightconv-0002.in

Click a button to download the file. The Output files are those produced when the job is run.

Files generated with release version: 2024-4

Input file: opt-tightconv-0002.in
Output files

Example input file (opt-inhess-0001.in):

&gen
igeopt=1
dftname=B3LYP-D3
basis=6-31G**
inhess=4
&
&zmat
O1   0.0000000000      0.0000000000     -0.0667079824
H2   0.0000000000      0.7594973815      0.5293520449
H3   0.0000000000     -0.7594973815      0.5293520449
&

To submit the job from the command line, download the input file (below) and enter the following command:

$SCHRODINGER/jaguar run -jobname=opt_inhess_0001 opt-inhess-0001.in

Click a button to download the file. The Output files are those produced when the job is run.

Files generated with release version: 2024-4

Input file: opt-inhess-0001.in
Output files

Note: The &orbman section describing the orbital transformation (required to run Delta SCF) can be more easily constructed using the utility script `modify_scf_guess`. See the documentation for that script for details.

Example input file (opt-deltascf-0001.in):

&gen 
dftname=b3lyp 
basis=6-311g++** 
igeopt=1 
nops=1 
iuhf=1
idelta_scf=1
ifreq=1 
&
&zmat
 O1            -1.3884555616             1.0308702645            0.0000000000
 C2            -0.7636283759             0.0026595861            0.0000000000
 C3             0.7636283759            -0.0026595861            0.0000000000
 O4             1.3884555616            -1.0308702645            0.0000000000
 H5            -1.2346957872            -0.9995792899            0.0000000000
 H6             1.2346957872             0.9995792899            0.0000000000
&
&orbman
hfiglcmoa 15,16,90.0 end
&
&guess  basgss=6-311g++** numd=5
Alpha Molecular Orbitals
    1 Alpha Orbital Energy   -19.175999 Occupation  1.000000 Symmetry Bu      
  0.389826010468299  0.332164982384275  0.000415775660208 -0.000695090070964
  0.000000000000000  0.009633419035063  0.000452311566582 -0.000578711099288
  0.000000000000000 -0.005850746004352 -0.000539732936479  0.000649708999024
  0.000000000000000  0.001734492798978 -0.000258832639622  0.000274492238501
  0.000000000000000 -0.000019019711492  0.000158015110885 -0.000138995399393
 -0.000265821313825  0.000000000000000  0.000000000000000 -0.000018739548131
  0.000071698859780 -0.000258920468837  0.000292888638206  0.000000000000000
  0.000167054266879  0.001001184616059 -0.001089161193622  0.000000000000000
  0.002200888177089 -0.000773114093254  0.001447362206181  0.000000000000000
 -0.000024324484633  0.000774481657002 -0.000508590474375  0.000000000000000
  0.000513237776759 -0.000670515560494  0.000157277783735  0.000650232012782
  0.000000000000000  0.000000000000000  0.000018739548131 -0.000071698859780
 -0.000258920468837  0.000292888638206  0.000000000000000 -0.000167054266879
  0.001001184616059 -0.001089161193622  0.000000000000000 -0.002200888177089
 -0.000773114093254  0.001447362206181  0.000000000000000  0.000024324484633
  0.000774481657002 -0.000508590474375  0.000000000000000 -0.000513237776759
  0.000670515560494 -0.000157277783735 -0.000650232012782  0.000000000000000
  0.000000000000000 -0.389826010468299 -0.332164982384275  0.000415775660208
 -0.000695090070964  0.000000000000000 -0.009633419035063  0.000452311566582
 -0.000578711099288  0.000000000000000  0.005850746004352 -0.000539732936479
  0.000649708999024  0.000000000000000 -0.001734492798978 -0.000258832639622
  0.000274492238501  0.000000000000000  0.000019019711492 -0.000158015110885
  0.000138995399393  0.000265821313825  0.000000000000000  0.000000000000000
 -0.000072085320874 -0.000213502227796  0.000217544167622  0.000037719512361
  0.000178420013297 -0.000287737171745  0.000000000000000  0.000072085320874
  0.000213502227796 -0.000217544167622 -0.000037719512361  0.000178420013297
 -0.000287737171745  0.000000000000000
    2 Alpha Orbital Energy   -19.175999 Occupation  1.000000 Symmetry Ag      
  0.389826308865040  0.332166428858253  0.000484687864264 -0.000713865888048
  0.000000000000000  0.009716783945293  0.000186085459906 -0.000468177104116
  0.000000000000000 -0.007565178361438 -0.000615859927974  0.000905008531636
  0.000000000000000  0.002151964567026  0.000040045655484 -0.000001007326407
  0.000000000000000 -0.000042150764652  0.000179357738999 -0.000137206974347
 -0.000180552813150  0.000000000000000  0.000000000000000 -0.000025817978812
  0.000114388856133 -0.000054894794248  0.000233610594906  0.000000000000000
  0.000096167420112 -0.000026113764562 -0.000873080950766  0.000000000000000
  0.001952172845976 -0.000881041604407  0.004357326500729  0.000000000000000
 -0.002063758850082  0.000444595911564 -0.000491956112705  0.000000000000000
  0.000069683618793 -0.000179222566134  0.000109538947341  0.000885359094245
  0.000000000000000  0.000000000000000 -0.000025817978812  0.000114388856133
  0.000054894794248 -0.000233610594906  0.000000000000000  0.000096167420112
  0.000026113764562  0.000873080950766  0.000000000000000  0.001952172845976
  0.000881041604407 -0.004357326500729  0.000000000000000 -0.002063758850082
 -0.000444595911564  0.000491956112705  0.000000000000000  0.000069683618793
 -0.000179222566134  0.000109538947341  0.000885359094245  0.000000000000000
  0.000000000000000  0.389826308865040  0.332166428858253 -0.000484687864264
  0.000713865888048  0.000000000000000  0.009716783945293 -0.000186085459906
  0.000468177104116  0.000000000000000 -0.007565178361438  0.000615859927974
 -0.000905008531636  0.000000000000000  0.002151964567026 -0.000040045655484
  0.000001007326407  0.000000000000000 -0.000042150764652  0.000179357738999
 -0.000137206974347 -0.000180552813150  0.000000000000000  0.000000000000000
 -0.000243487347608  0.000301238219667  0.001332973931278  0.000478729329431
  0.000112379511539 -0.000429969044343  0.000000000000000 -0.000243487347608
  0.000301238219667  0.001332973931278  0.000478729329431 -0.000112379511539
  0.000429969044343  0.000000000000000
    3 Alpha Orbital Energy   -10.300071 Occupation  1.000000 Symmetry Ag      
 -0.000068876825618 -0.000026738526132  0.000230556994950 -0.000337853871056
  0.000000000000000  0.000143180470569 -0.000806672073299  0.001112358905347
  0.000000000000000 -0.003064318148646 -0.000737683889529  0.001553690618846
  0.000000000000000  0.006751259931268  0.002106412063622 -0.003750182909632
  0.000000000000000  0.000032283766354 -0.000475474313509  0.000443190547154
  0.000647844917826  0.000000000000000  0.000000000000000  0.398028492048462
  0.327628353956390  0.000349026828309  0.000320350847843  0.000000000000000
  0.013537022898851 -0.002100470961068  0.000337570963354  0.000000000000000
 -0.008257999050480  0.000560337184459 -0.001009349143884  0.000000000000000
 -0.006396092120742  0.001006119549775  0.004532541145765  0.000000000000000
 -0.000595600792382  0.001660613706215 -0.001065012913833 -0.000511395630190
  0.000000000000000  0.000000000000000  0.398028492048462  0.327628353956390
 -0.000349026828309 -0.000320350847843  0.000000000000000  0.013537022898851
  0.002100470961068 -0.000337570963354  0.000000000000000 -0.008257999050480
 -0.000560337184459  0.001009349143884  0.000000000000000 -0.006396092120742
 -0.001006119549775 -0.004532541145765  0.000000000000000 -0.000595600792382
  0.001660613706215 -0.001065012913833 -0.000511395630190  0.000000000000000
  0.000000000000000 -0.000068876825618 -0.000026738526132 -0.000230556994950
  0.000337853871056  0.000000000000000  0.000143180470569  0.000806672073299
 -0.001112358905347  0.000000000000000 -0.003064318148646  0.000737683889529
 -0.001553690618846  0.000000000000000  0.006751259931268 -0.002106412063622
  0.003750182909632  0.000000000000000  0.000032283766354 -0.000475474313509
  0.000443190547154  0.000647844917826  0.000000000000000  0.000000000000000
  0.000109088212531 -0.002889535778215  0.003060992434643  0.003426413159886
 -0.000855489408814 -0.001446332181310  0.000000000000000  0.000109088212531
 -0.002889535778215  0.003060992434643  0.003426413159886  0.000855489408814
  0.001446332181310  0.000000000000000
    4 Alpha Orbital Energy   -10.299842 Occupation  1.000000 Symmetry Bu      
  0.000073338057628  0.000063567017134 -0.000196019373195  0.000295112675092
  0.000000000000000 -0.000359704797835  0.000554228552174 -0.000822026540765
  0.000000000000000  0.002819947807967  0.000561245812046 -0.001436240943668
  0.000000000000000 -0.003382621097666 -0.000697398422347  0.001471384617669
  0.000000000000000 -0.000005116817562  0.000418638573458 -0.000413521755896
 -0.000459415127139  0.000000000000000  0.000000000000000 -0.398040964745217
 -0.327691409608201  0.000368178553124 -0.000301519399999  0.000000000000000
 -0.012555741290646  0.000259279304321 -0.000319071427822  0.000000000000000
  0.006528457038103  0.001183391227173  0.000175591549524  0.000000000000000
  0.000102389589896 -0.001010281370395 -0.000210335853005  0.000000000000000
 -0.000648309197876 -0.000838338911103  0.001486648108979  0.000226296117532
  0.000000000000000  0.000000000000000  0.398040964745217  0.327691409608201
  0.000368178553124 -0.000301519399999  0.000000000000000  0.012555741290646
  0.000259279304321 -0.000319071427822  0.000000000000000 -0.006528457038103
  0.001183391227173  0.000175591549524  0.000000000000000 -0.000102389589896
 -0.001010281370395 -0.000210335853005  0.000000000000000  0.000648309197876
  0.000838338911103 -0.001486648108979 -0.000226296117532  0.000000000000000
  0.000000000000000 -0.000073338057628 -0.000063567017134 -0.000196019373195
  0.000295112675092  0.000000000000000  0.000359704797835  0.000554228552174
 -0.000822026540765  0.000000000000000 -0.002819947807967  0.000561245812046
 -0.001436240943668  0.000000000000000  0.003382621097666 -0.000697398422347
  0.001471384617669  0.000000000000000  0.000005116817562 -0.000418638573458
  0.000413521755896  0.000459415127139  0.000000000000000  0.000000000000000
 -0.000187387507248  0.002226980132563 -0.001908025495775 -0.000222253386017
  0.000581998786478  0.001292216520544  0.000000000000000  0.000187387507248
 -0.002226980132563  0.001908025495775  0.000222253386017  0.000581998786478
  0.001292216520544  0.000000000000000
    5 Alpha Orbital Energy    -1.109379 Occupation  1.000000 Symmetry Ag      
  0.074187238256856  0.118587726447117 -0.029737389356815  0.046400645272780
  0.000000000000000 -0.341369165478241 -0.043519941349215  0.067098105693466
  0.000000000000000 -0.230516660850353 -0.015623067223502  0.023072247122634
  0.000000000000000  0.027173903218655  0.003314349210548 -0.004269452363162
  0.000000000000000  0.001675070306053 -0.006083317961752  0.004408247655699
  0.009922804110754  0.000000000000000  0.000000000000000  0.050848626819858
  0.077218868009497  0.024033821206679 -0.052233052643209  0.000000000000000
 -0.203321067692558  0.023712950857315 -0.065968970569755  0.000000000000000
 -0.054456830525917 -0.001991123789100  0.007059479204532  0.000000000000000
 -0.017881204784153  0.003832433057916 -0.004925612003615  0.000000000000000
 -0.000442493503395 -0.010329640025149  0.010772133528544  0.017810228003752
  0.000000000000000  0.000000000000000  0.050848626819858  0.077218868009497
 -0.024033821206679  0.052233052643209  0.000000000000000 -0.203321067692558
 -0.023712950857315  0.065968970569755  0.000000000000000 -0.054456830525917
  0.001991123789100 -0.007059479204532  0.000000000000000 -0.017881204784153
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 -0.010329640025149  0.010772133528544  0.017810228003752  0.000000000000000
  0.000000000000000  0.074187238256856  0.118587726447117  0.029737389356815
 -0.046400645272780  0.000000000000000 -0.341369165478241  0.043519941349215
 -0.067098105693466  0.000000000000000 -0.230516660850353  0.015623067223502
 -0.023072247122634  0.000000000000000  0.027173903218655 -0.003314349210548
  0.004269452363162  0.000000000000000  0.001675070306053 -0.006083317961752
  0.004408247655699  0.009922804110754  0.000000000000000  0.000000000000000
 -0.013829705571063 -0.013050590510533  0.006692038728624  0.003485086144703
 -0.000178779594043 -0.004843728621301  0.000000000000000 -0.013829705571063
 -0.013050590510533  0.006692038728624  0.003485086144703  0.000178779594043
  0.004843728621301  0.000000000000000
    6 Alpha Orbital Energy    -1.096183 Occupation  1.000000 Symmetry Bu      
  0.077661537115484  0.124237210973122 -0.029471890936176  0.047901837171149
  0.000000000000000 -0.358751115349419 -0.042182907072862  0.069471729513659
  0.000000000000000 -0.236898352420583 -0.014604183345362  0.022561062360521
  0.000000000000000  0.021872507249400  0.000239570531391 -0.000675822158579
  0.000000000000000  0.002413495826846 -0.006899994861411  0.004486499034565
  0.009732024347003  0.000000000000000  0.000000000000000  0.040997490961037
  0.061878526731672  0.041144653184949 -0.060541077783444  0.000000000000000
 -0.162123341832468  0.055090631880274 -0.077300710418432  0.000000000000000
 -0.043438690894807 -0.001090320903653 -0.004502998562234  0.000000000000000
  0.001165872797892  0.008078179495119 -0.005231988055396  0.000000000000000
  0.006035407418442 -0.015152704160228  0.009117296741786  0.013911804847432
  0.000000000000000  0.000000000000000 -0.040997490961037 -0.061878526731672
  0.041144653184949 -0.060541077783444  0.000000000000000  0.162123341832468
  0.055090631880274 -0.077300710418432  0.000000000000000  0.043438690894807
 -0.001090320903653 -0.004502998562234  0.000000000000000 -0.001165872797892
  0.008078179495119 -0.005231988055396  0.000000000000000 -0.006035407418442
  0.015152704160228 -0.009117296741786 -0.013911804847432  0.000000000000000
  0.000000000000000 -0.077661537115484 -0.124237210973122 -0.029471890936176
  0.047901837171149  0.000000000000000  0.358751115349419 -0.042182907072862
  0.069471729513659  0.000000000000000  0.236898352420583 -0.014604183345362
  0.022561062360521  0.000000000000000 -0.021872507249400  0.000239570531391
 -0.000675822158579  0.000000000000000 -0.002413495826846  0.006899994861411
 -0.004486499034565 -0.009732024347003  0.000000000000000  0.000000000000000
 -0.008230191364910 -0.006940187065581  0.000328904652006  0.000502320999576
  0.001927134962975 -0.002531607122225  0.000000000000000  0.008230191364910
  0.006940187065581 -0.000328904652006 -0.000502320999576  0.001927134962975
 -0.002531607122225  0.000000000000000
    7 Alpha Orbital Energy    -0.722584 Occupation  1.000000 Symmetry Ag      
 -0.040336603524733 -0.065266627928282 -0.026272335337836  0.009785766750554
  0.000000000000000  0.195127880983990 -0.037907870112869  0.013644319519347
  0.000000000000000  0.192993738172420 -0.018545040757686  0.004731880853126
  0.000000000000000  0.037345999809818  0.014419474873907 -0.015245138303899
  0.000000000000000 -0.003354554381954  0.001776997255644  0.001577557126310
  0.002005604243471  0.000000000000000  0.000000000000000  0.067760550136974
  0.106507557232165 -0.085800366716089  0.049184711245568  0.000000000000000
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 -0.219656420133512 -0.034517384345774  0.002466180668142  0.000000000000000
 -0.010854833400290 -0.001087107592637  0.023145445284865  0.000000000000000
 -0.013012608613118  0.007139451986320  0.005873156626798 -0.012405455313115
  0.000000000000000  0.000000000000000  0.067760550136974  0.106507557232165
  0.085800366716089 -0.049184711245568  0.000000000000000 -0.297946530638595
  0.128027215711168 -0.059896658770350  0.000000000000000 -0.219656420133512
  0.034517384345774 -0.002466180668142  0.000000000000000 -0.010854833400290
  0.001087107592637 -0.023145445284865  0.000000000000000 -0.013012608613118
  0.007139451986320  0.005873156626798 -0.012405455313115  0.000000000000000
  0.000000000000000 -0.040336603524733 -0.065266627928282  0.026272335337836
 -0.009785766750554  0.000000000000000  0.195127880983990  0.037907870112869
 -0.013644319519347  0.000000000000000  0.192993738172420  0.018545040757686
 -0.004731880853126  0.000000000000000  0.037345999809818 -0.014419474873907
  0.015245138303899  0.000000000000000 -0.003354554381954  0.001776997255644
  0.001577557126310  0.002005604243471  0.000000000000000  0.000000000000000
 -0.058127553323089 -0.074432871326835 -0.000060567218215  0.005774234764786
 -0.009143540927024 -0.008673137526219  0.000000000000000 -0.058127553323089
 -0.074432871326835 -0.000060567218215  0.005774234764786  0.009143540927024
  0.008673137526219  0.000000000000000
    8 Alpha Orbital Energy    -0.615058 Occupation  1.000000 Symmetry Bu      
  0.022211726110187  0.036111333344919 -0.020884987522896 -0.059887469486191
  0.000000000000000 -0.109099044644476 -0.032156755884701 -0.084248332596587
  0.000000000000000 -0.120156368082526 -0.026201479131226 -0.052160557143184
  0.000000000000000 -0.009404646570858  0.006567873331369  0.005101478930632
  0.000000000000000 -0.006377996825022  0.007924662214150 -0.001546665389128
  0.001319878167496  0.000000000000000  0.000000000000000 -0.052946487117564
 -0.083501895632029 -0.054513312385773 -0.089844794399504  0.000000000000000
  0.238127112991060 -0.080838558643292 -0.120992170166881  0.000000000000000
  0.191063371713555 -0.026898122206052 -0.067602087999891  0.000000000000000
  0.007348824925759 -0.007653528016481 -0.011920597572749  0.000000000000000
  0.000229263479368  0.001954887381115 -0.002184150860483 -0.004952382365583
  0.000000000000000  0.000000000000000  0.052946487117564  0.083501895632029
 -0.054513312385773 -0.089844794399504  0.000000000000000 -0.238127112991060
 -0.080838558643292 -0.120992170166881  0.000000000000000 -0.191063371713555
 -0.026898122206052 -0.067602087999891  0.000000000000000 -0.007348824925759
 -0.007653528016481 -0.011920597572749  0.000000000000000 -0.000229263479368
 -0.001954887381115  0.002184150860483  0.004952382365583  0.000000000000000
  0.000000000000000 -0.022211726110187 -0.036111333344919 -0.020884987522896
 -0.059887469486191  0.000000000000000  0.109099044644476 -0.032156755884701
 -0.084248332596587  0.000000000000000  0.120156368082526 -0.026201479131226
 -0.052160557143184  0.000000000000000  0.009404646570858  0.006567873331369
  0.005101478930632  0.000000000000000  0.006377996825022 -0.007924662214150
  0.001546665389128 -0.001319878167496  0.000000000000000  0.000000000000000
  0.114251671188765  0.146243729577093  0.006295365853679 -0.006684101063307
  0.008733507397555  0.016424313754427  0.000000000000000 -0.114251671188765
 -0.146243729577093 -0.006295365853679  0.006684101063307  0.008733507397555
  0.016424313754427  0.000000000000000
    9 Alpha Orbital Energy    -0.517410 Occupation  1.000000 Symmetry Ag      
 -0.014763831927382 -0.023962617877372  0.058338486704512  0.102726453976978
  0.000000000000000  0.071853652453923  0.088186659419378  0.147076407720739
  0.000000000000000  0.106407212622882  0.070267179715348  0.093454077499550
  0.000000000000000  0.037397681836365 -0.008873825305615 -0.007984354940588
  0.000000000000000  0.011184852046332 -0.013892760466555  0.002707908420223
 -0.003211427975368  0.000000000000000  0.000000000000000  0.010306146228125
  0.016081862784520  0.144752873720134  0.051405964852755  0.000000000000000
 -0.046025227535019  0.213962170109742  0.070842030224811  0.000000000000000
 -0.069827599559162  0.114529509357195  0.041544393692857  0.000000000000000
 -0.048319651641857  0.026671344648810  0.025142945354899  0.000000000000000
 -0.000716828192759  0.000208541777360  0.000508286415399  0.004393722485150
  0.000000000000000  0.000000000000000  0.010306146228125  0.016081862784520
 -0.144752873720134 -0.051405964852755  0.000000000000000 -0.046025227535019
 -0.213962170109742 -0.070842030224811  0.000000000000000 -0.069827599559162
 -0.114529509357195 -0.041544393692857  0.000000000000000 -0.048319651641857
 -0.026671344648810 -0.025142945354899  0.000000000000000 -0.000716828192759
  0.000208541777360  0.000508286415399  0.004393722485150  0.000000000000000
  0.000000000000000 -0.014763831927382 -0.023962617877372 -0.058338486704512
 -0.102726453976978  0.000000000000000  0.071853652453923 -0.088186659419378
 -0.147076407720739  0.000000000000000  0.106407212622882 -0.070267179715348
 -0.093454077499550  0.000000000000000  0.037397681836365  0.008873825305615
  0.007984354940588  0.000000000000000  0.011184852046332 -0.013892760466555
  0.002707908420223 -0.003211427975368  0.000000000000000  0.000000000000000
 -0.086454478331789 -0.116680687427849 -0.012949654490943  0.030265593256998
 -0.000469487339874 -0.012252835052882  0.000000000000000 -0.086454478331789
 -0.116680687427849 -0.012949654490943  0.030265593256998  0.000469487339874
  0.012252835052882  0.000000000000000
   10 Alpha Orbital Energy    -0.507655 Occupation  1.000000 Symmetry Bu      
  0.037785054844940  0.061300010777447  0.119031411712785 -0.121638986185584
  0.000000000000000 -0.184191356270606  0.168233672217513 -0.169731443729674
  0.000000000000000 -0.268319738512097  0.104633544027409 -0.093879115800410
  0.000000000000000 -0.077991547276581 -0.001292637574962 -0.001058779380983
  0.000000000000000  0.002808771476646  0.005587747844232 -0.008396519320878
 -0.012877193680529  0.000000000000000  0.000000000000000 -0.023339330690184
 -0.036770406663329 -0.018053872259567  0.105863130185654  0.000000000000000
  0.117744722868866 -0.028771050612568  0.154984197923279  0.000000000000000
  0.097580729802293 -0.001150582238870  0.080447746496549  0.000000000000000
 -0.005059863729639 -0.000207157520348  0.001410183116343  0.000000000000000
 -0.009067364165435  0.012964745031716 -0.003897380866281 -0.001775758396554
  0.000000000000000  0.000000000000000  0.023339330690184  0.036770406663329
 -0.018053872259567  0.105863130185654  0.000000000000000 -0.117744722868866
 -0.028771050612568  0.154984197923279  0.000000000000000 -0.097580729802293
 -0.001150582238870  0.080447746496549  0.000000000000000  0.005059863729639
 -0.000207157520348  0.001410183116343  0.000000000000000  0.009067364165435
 -0.012964745031716  0.003897380866281  0.001775758396554  0.000000000000000
  0.000000000000000 -0.037785054844940 -0.061300010777447  0.119031411712785
 -0.121638986185584  0.000000000000000  0.184191356270606  0.168233672217513
 -0.169731443729674  0.000000000000000  0.268319738512097  0.104633544027409
 -0.093879115800410  0.000000000000000  0.077991547276581 -0.001292637574962
 -0.001058779380983  0.000000000000000 -0.002808771476646 -0.005587747844232
  0.008396519320878  0.012877193680529  0.000000000000000  0.000000000000000
 -0.035672460829569 -0.048082764598272 -0.003931797417869 -0.002537122828872
 -0.004871981915223 -0.003516773577108  0.000000000000000  0.035672460829569
  0.048082764598272  0.003931797417869  0.002537122828872 -0.004871981915223
 -0.003516773577108  0.000000000000000
   11 Alpha Orbital Energy    -0.474936 Occupation  1.000000 Symmetry Ag      
 -0.026070176980713 -0.042263368070148 -0.108152702262311  0.134333754116231
  0.000000000000000  0.125522759286275 -0.153224053036939  0.186648369146578
  0.000000000000000  0.208810615105402 -0.095419931159718  0.111733564571224
  0.000000000000000  0.070201807535736  0.001386084315798  0.004521150869142
  0.000000000000000 -0.001571470180148 -0.006076327481150  0.007647797661297
  0.013038404947785  0.000000000000000  0.000000000000000  0.007294116627884
  0.011370208495942  0.028897239721528 -0.122637757388507  0.000000000000000
 -0.047329589225992  0.042354139812805 -0.176220391876343  0.000000000000000
 -0.013678875348310  0.011778444452455 -0.091607248503422  0.000000000000000
 -0.016066699985860 -0.005555263338605  0.014459060216667  0.000000000000000
  0.004635033120664 -0.008780057678878  0.004145024558214  0.022380338380155
  0.000000000000000  0.000000000000000  0.007294116627884  0.011370208495942
 -0.028897239721528  0.122637757388507  0.000000000000000 -0.047329589225992
 -0.042354139812805  0.176220391876343  0.000000000000000 -0.013678875348310
 -0.011778444452455  0.091607248503422  0.000000000000000 -0.016066699985860
  0.005555263338605 -0.014459060216667  0.000000000000000  0.004635033120664
 -0.008780057678878  0.004145024558214  0.022380338380155  0.000000000000000
  0.000000000000000 -0.026070176980713 -0.042263368070148  0.108152702262311
 -0.134333754116231  0.000000000000000  0.125522759286275  0.153224053036939
 -0.186648369146578  0.000000000000000  0.208810615105402  0.095419931159718
 -0.111733564571224  0.000000000000000  0.070201807535736 -0.001386084315798
 -0.004521150869142  0.000000000000000 -0.001571470180148 -0.006076327481150
  0.007647797661297  0.013038404947785  0.000000000000000  0.000000000000000
  0.068628969995824  0.094791364847641  0.033749049716240  0.014395507153874
  0.006500351236443  0.004563896323488  0.000000000000000  0.068628969995824
  0.094791364847641  0.033749049716240  0.014395507153874 -0.006500351236443
 -0.004563896323488  0.000000000000000
   12 Alpha Orbital Energy    -0.466018 Occupation  1.000000 Symmetry Au      
  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000
  0.148537289717943  0.000000000000000  0.000000000000000  0.000000000000000
  0.219633078227610  0.000000000000000  0.000000000000000  0.000000000000000
  0.171063115400330  0.000000000000000  0.000000000000000  0.000000000000000
  0.001766822566244  0.000000000000000  0.000000000000000  0.000000000000000
  0.000000000000000  0.009488996921975 -0.014638897230797  0.000000000000000
  0.000000000000000  0.000000000000000  0.000000000000000  0.129194910239499
  0.000000000000000  0.000000000000000  0.000000000000000  0.204947072810730
  0.000000000000000  0.000000000000000  0.000000000000000  0.129469098104601
  0.000000000000000  0.000000000000000  0.000000000000000  0.009482844016124
  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000
 -0.001311066188854  0.022897243040157  0.000000000000000  0.000000000000000
  0.000000000000000  0.000000000000000  0.129194910239499  0.000000000000000
  0.000000000000000  0.000000000000000  0.204947072810730  0.000000000000000
  0.000000000000000  0.000000000000000  0.129469098104601  0.000000000000000
  0.000000000000000  0.000000000000000  0.009482844016124  0.000000000000000
  0.000000000000000  0.000000000000000  0.000000000000000  0.001311066188854
 -0.022897243040157  0.000000000000000  0.000000000000000  0.000000000000000
  0.000000000000000  0.148537289717943  0.000000000000000  0.000000000000000
  0.000000000000000  0.219633078227610  0.000000000000000  0.000000000000000
  0.000000000000000  0.171063115400330  0.000000000000000  0.000000000000000
  0.000000000000000  0.001766822566244  0.000000000000000  0.000000000000000
  0.000000000000000  0.000000000000000 -0.009488996921975  0.014638897230797
  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000
  0.000000000000000  0.000000000000000  0.008211928459729  0.000000000000000
  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000
  0.000000000000000  0.008211928459729
   13 Alpha Orbital Energy    -0.414944 Occupation  1.000000 Symmetry Bg      
  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000
  0.182489648105337  0.000000000000000  0.000000000000000  0.000000000000000
  0.268829047380883  0.000000000000000  0.000000000000000  0.000000000000000
  0.220400961381679  0.000000000000000  0.000000000000000  0.000000000000000
  0.026402388597842  0.000000000000000  0.000000000000000  0.000000000000000
  0.000000000000000  0.009198212320599 -0.014894292616920  0.000000000000000
  0.000000000000000  0.000000000000000  0.000000000000000  0.102046901901786
  0.000000000000000  0.000000000000000  0.000000000000000  0.158950481511984
  0.000000000000000  0.000000000000000  0.000000000000000  0.113924049426625
  0.000000000000000  0.000000000000000  0.000000000000000  0.005120874667224
  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000
 -0.023074953359684  0.029636056516739  0.000000000000000  0.000000000000000
  0.000000000000000  0.000000000000000 -0.102046901901786  0.000000000000000
  0.000000000000000  0.000000000000000 -0.158950481511984  0.000000000000000
  0.000000000000000  0.000000000000000 -0.113924049426625  0.000000000000000
  0.000000000000000  0.000000000000000 -0.005120874667224  0.000000000000000
  0.000000000000000  0.000000000000000  0.000000000000000 -0.023074953359684
  0.029636056516739  0.000000000000000  0.000000000000000  0.000000000000000
  0.000000000000000 -0.182489648105337  0.000000000000000  0.000000000000000
  0.000000000000000 -0.268829047380883  0.000000000000000  0.000000000000000
  0.000000000000000 -0.220400961381679  0.000000000000000  0.000000000000000
  0.000000000000000 -0.026402388597842  0.000000000000000  0.000000000000000
  0.000000000000000  0.000000000000000  0.009198212320599 -0.014894292616920
  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000
  0.000000000000000  0.000000000000000  0.005880106457395  0.000000000000000
  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000
  0.000000000000000 -0.005880106457395
   14 Alpha Orbital Energy    -0.346271 Occupation  1.000000 Symmetry Bu      
  0.000173822352014  0.000412070030422  0.156356952160864  0.132205977362697
  0.000000000000000 -0.002431568764978  0.226511824327426  0.192393976715601
  0.000000000000000 -0.000708841637977  0.202502407612294  0.165029779519730
  0.000000000000000  0.010834742944724  0.028528150887848  0.019659671096630
  0.000000000000000  0.009465267976849 -0.011137047378116  0.001671779401267
 -0.002859730150164  0.000000000000000  0.000000000000000 -0.020127446820107
 -0.032341486770990  0.041275078599147 -0.036335938294782  0.000000000000000
  0.091408515721707  0.050200636958122 -0.055466683676880  0.000000000000000
  0.189970803399765  0.089742591038298 -0.011667322012706  0.000000000000000
 -0.002523471844793  0.027456037796709  0.023167838003563  0.000000000000000
 -0.039417879083227  0.036801854187331  0.002616024895896  0.022042440036486
  0.000000000000000  0.000000000000000  0.020127446820107  0.032341486770990
  0.041275078599147 -0.036335938294782  0.000000000000000 -0.091408515721707
  0.050200636958122 -0.055466683676880  0.000000000000000 -0.189970803399765
  0.089742591038298 -0.011667322012706  0.000000000000000  0.002523471844793
  0.027456037796709  0.023167838003563  0.000000000000000  0.039417879083227
 -0.036801854187331 -0.002616024895896 -0.022042440036486  0.000000000000000
  0.000000000000000 -0.000173822352014 -0.000412070030422  0.156356952160864
  0.132205977362697  0.000000000000000  0.002431568764978  0.226511824327426
  0.192393976715601  0.000000000000000  0.000708841637977  0.202502407612294
  0.165029779519730  0.000000000000000 -0.010834742944724  0.028528150887848
  0.019659671096630  0.000000000000000 -0.009465267976849  0.011137047378116
 -0.001671779401267  0.002859730150164  0.000000000000000  0.000000000000000
  0.061508065566455  0.096454851725245  0.088175871550691  0.039951092248322
 -0.001763255080602  0.000372163802286  0.000000000000000 -0.061508065566455
 -0.096454851725245 -0.088175871550691 -0.039951092248322 -0.001763255080602
  0.000372163802286  0.000000000000000
   15 Alpha Orbital Energy    -0.284560 Occupation  1.000000 Symmetry Ag      
  0.000245010313508  0.000489492911477  0.170522685900271  0.078929882792237
  0.000000000000000 -0.004954812502974  0.245497702699306  0.114105403143619
  0.000000000000000  0.041100387973062  0.250178378431450  0.098282184930519
  0.000000000000000  0.074811412716827  0.061171579097654  0.012017724953843
  0.000000000000000  0.003949020837046 -0.002450646353523 -0.001498374483523
 -0.003234735296575  0.000000000000000  0.000000000000000  0.013910243577027
  0.022541187425309 -0.091334100212100 -0.019727421212206  0.000000000000000
 -0.073300911036899 -0.137268944325174 -0.032876598276570  0.000000000000000
 -0.170627658187032 -0.057987393004721 -0.088901028367729  0.000000000000000
 -0.102800486416660  0.033262430399989  0.010121185036911  0.000000000000000
 -0.037023385186807  0.040646288592965 -0.003622903406158  0.023118692540626
  0.000000000000000  0.000000000000000  0.013910243577027  0.022541187425309
  0.091334100212100  0.019727421212206  0.000000000000000 -0.073300911036899
  0.137268944325174  0.032876598276570  0.000000000000000 -0.170627658187032
  0.057987393004721  0.088901028367729  0.000000000000000 -0.102800486416660
 -0.033262430399989 -0.010121185036911  0.000000000000000 -0.037023385186807
  0.040646288592965 -0.003622903406158  0.023118692540626  0.000000000000000
  0.000000000000000  0.000245010313508  0.000489492911477 -0.170522685900271
 -0.078929882792237  0.000000000000000 -0.004954812502974 -0.245497702699306
 -0.114105403143619  0.000000000000000  0.041100387973062 -0.250178378431450
 -0.098282184930519  0.000000000000000  0.074811412716827 -0.061171579097654
 -0.012017724953843  0.000000000000000  0.003949020837046 -0.002450646353523
 -0.001498374483523 -0.003234735296575  0.000000000000000  0.000000000000000
  0.078555638287711  0.136242784828094  0.128286619469212  0.065214684740834
 -0.002759826706928 -0.000479160426451  0.000000000000000  0.078555638287711
  0.136242784828094  0.128286619469212  0.065214684740834  0.002759826706928
  0.000479160426451  0.000000000000000
   16 Alpha Orbital Energy    -0.129899 Occupation  0.000000 Symmetry Au      
  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000
 -0.164984089284952  0.000000000000000  0.000000000000000  0.000000000000000
 -0.239508673820702  0.000000000000000  0.000000000000000  0.000000000000000
 -0.274597585715843  0.000000000000000  0.000000000000000  0.000000000000000
 -0.134712876678750  0.000000000000000  0.000000000000000  0.000000000000000
  0.000000000000000  0.001555769454685 -0.001046744105204  0.000000000000000
  0.000000000000000  0.000000000000000  0.000000000000000  0.138601411619512
  0.000000000000000  0.000000000000000  0.000000000000000  0.219037945237219
  0.000000000000000  0.000000000000000  0.000000000000000  0.296737467812957
  0.000000000000000  0.000000000000000  0.000000000000000  0.072649197160245
  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000
  0.034062882147568 -0.022188558716821  0.000000000000000  0.000000000000000
  0.000000000000000  0.000000000000000  0.138601411619512  0.000000000000000
  0.000000000000000  0.000000000000000  0.219037945237219  0.000000000000000
  0.000000000000000  0.000000000000000  0.296737467812957  0.000000000000000
  0.000000000000000  0.000000000000000  0.072649197160245  0.000000000000000
  0.000000000000000  0.000000000000000  0.000000000000000 -0.034062882147568
  0.022188558716821  0.000000000000000  0.000000000000000  0.000000000000000
  0.000000000000000 -0.164984089284952  0.000000000000000  0.000000000000000
  0.000000000000000 -0.239508673820702  0.000000000000000  0.000000000000000
  0.000000000000000 -0.274597585715843  0.000000000000000  0.000000000000000
  0.000000000000000 -0.134712876678750  0.000000000000000  0.000000000000000
  0.000000000000000  0.000000000000000 -0.001555769454685  0.001046744105204
  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000
  0.000000000000000  0.000000000000000  0.014029250920370  0.000000000000000
  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000
  0.000000000000000  0.014029250920370
   17 Alpha Orbital Energy    -0.009518 Occupation  0.000000 Symmetry Bg      
  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000
 -0.112232717971528  0.000000000000000  0.000000000000000  0.000000000000000
 -0.164734108052795  0.000000000000000  0.000000000000000  0.000000000000000
 -0.207344081581904  0.000000000000000  0.000000000000000  0.000000000000000
 -0.352609766698196  0.000000000000000  0.000000000000000  0.000000000000000
  0.000000000000000  0.002294390284867 -0.009664697179848  0.000000000000000
  0.000000000000000  0.000000000000000  0.000000000000000  0.181971015922530
  0.000000000000000  0.000000000000000  0.000000000000000  0.270652709446221
  0.000000000000000  0.000000000000000  0.000000000000000  0.561176751320349
  0.000000000000000  0.000000000000000  0.000000000000000  0.657203042828668
  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000
 -0.013206222580098 -0.026996795876823  0.000000000000000  0.000000000000000
  0.000000000000000  0.000000000000000 -0.181971015922530  0.000000000000000
  0.000000000000000  0.000000000000000 -0.270652709446221  0.000000000000000
  0.000000000000000  0.000000000000000 -0.561176751320349  0.000000000000000
  0.000000000000000  0.000000000000000 -0.657203042828668  0.000000000000000
  0.000000000000000  0.000000000000000  0.000000000000000 -0.013206222580098
 -0.026996795876823  0.000000000000000  0.000000000000000  0.000000000000000
  0.000000000000000  0.112232717971528  0.000000000000000  0.000000000000000
  0.000000000000000  0.164734108052795  0.000000000000000  0.000000000000000
  0.000000000000000  0.207344081581904  0.000000000000000  0.000000000000000
  0.000000000000000  0.352609766698196  0.000000000000000  0.000000000000000
  0.000000000000000  0.000000000000000  0.002294390284867 -0.009664697179848
  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000
  0.000000000000000  0.000000000000000  0.026364181954423  0.000000000000000
  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000
  0.000000000000000 -0.026364181954423
   18 Alpha Orbital Energy     0.001869 Occupation  0.000000 Symmetry Ag      
  0.009540550012578  0.015867289379307 -0.005757566623192 -0.023025050161166
  0.000000000000000 -0.054089590461710 -0.007228913486167 -0.038261820641486
  0.000000000000000 -0.110747984351792 -0.035532546146196  0.013042859174036
  0.000000000000000 -0.353925193431222 -0.014228464872188 -0.184343850757378
  0.000000000000000  0.001250166034226 -0.002658237116920  0.001408071082694
  0.000624752533553  0.000000000000000  0.000000000000000  0.012381139165836
  0.020716254102147  0.019980093186310  0.042611387759834  0.000000000000000
 -0.077087274135940  0.020749978407254  0.070302494812965  0.000000000000000
 -0.112901047087056  0.027062265110067  0.176904636646424  0.000000000000000
 -1.224153585202252  0.214173424595628  1.154798329172001  0.000000000000000
 -0.001401929083175 -0.006341516200904  0.007743445284079 -0.004887177694682
  0.000000000000000  0.000000000000000  0.012381139165836  0.020716254102147
 -0.019980093186310 -0.042611387759834  0.000000000000000 -0.077087274135940
 -0.020749978407254 -0.070302494812965  0.000000000000000 -0.112901047087056
 -0.027062265110067 -0.176904636646424  0.000000000000000 -1.224153585202252
 -0.214173424595628 -1.154798329172001  0.000000000000000 -0.001401929083175
 -0.006341516200904  0.007743445284079 -0.004887177694682  0.000000000000000
  0.000000000000000  0.009540550012578  0.015867289379307  0.005757566623192
  0.023025050161166  0.000000000000000 -0.054089590461710  0.007228913486167
  0.038261820641486  0.000000000000000 -0.110747984351792  0.035532546146196
 -0.013042859174036  0.000000000000000 -0.353925193431222  0.014228464872188
  0.184343850757378  0.000000000000000  0.001250166034226 -0.002658237116920
  0.001408071082694  0.000624752533553  0.000000000000000  0.000000000000000
 -0.021892730150924 -0.029459103536597  0.166570860337757  1.986819091008873
 -0.004725796921352 -0.011421560885482  0.000000000000000 -0.021892730150924
 -0.029459103536597  0.166570860337757  1.986819091008873  0.004725796921352
  0.011421560885482  0.000000000000000
   19 Alpha Orbital Energy     0.005200 Occupation  0.000000 Symmetry Bu      
 -0.001334482728148 -0.002343437389201  0.008323135751404  0.000872110488579
  0.000000000000000  0.009330472839695  0.011410117595590 -0.002002170266301
  0.000000000000000 -0.001619621006264  0.011514577991210  0.011805404733860
  0.000000000000000 -0.052024886506255 -0.087411204007659 -0.096910672621175
  0.000000000000000  0.002963368863704 -0.002527428515124 -0.000435940348580
 -0.001346175539071  0.000000000000000  0.000000000000000  0.021624496433075
  0.035485720751711  0.010491644805074  0.051963307306284  0.000000000000000
 -0.111972340005466  0.016967263402804  0.082234063285634  0.000000000000000
 -0.340699450056630  0.006130958545270  0.155004678704500  0.000000000000000
 -0.468556424843799  0.783567411692218  0.663496050802177  0.000000000000000
  0.001638498490204  0.003325594481386 -0.004964092971590  0.011778101481814
  0.000000000000000  0.000000000000000 -0.021624496433075 -0.035485720751711
  0.010491644805074  0.051963307306284  0.000000000000000  0.111972340005466
  0.016967263402804  0.082234063285634  0.000000000000000  0.340699450056630
  0.006130958545270  0.155004678704500  0.000000000000000  0.468556424843799
  0.783567411692218  0.663496050802177  0.000000000000000 -0.001638498490204
 -0.003325594481386  0.004964092971590 -0.011778101481814  0.000000000000000
  0.000000000000000  0.001334482728148  0.002343437389201  0.008323135751404
  0.000872110488579  0.000000000000000 -0.009330472839695  0.011410117595590
 -0.002002170266301  0.000000000000000  0.001619621006264  0.011514577991210
  0.011805404733860  0.000000000000000  0.052024886506255 -0.087411204007659
 -0.096910672621175  0.000000000000000 -0.002963368863704  0.002527428515124
  0.000435940348580  0.001346175539071  0.000000000000000  0.000000000000000
  0.013825445264577  0.057636539608772  0.429526140430702  2.616236882668889
 -0.010436945799897 -0.015096233510546  0.000000000000000 -0.013825445264577
 -0.057636539608772 -0.429526140430702 -2.616236882668889 -0.010436945799897
 -0.015096233510546  0.000000000000000
   20 Alpha Orbital Energy     0.035118 Occupation  0.000000 Symmetry Bu      
  0.021907670394588  0.036630932576333 -0.000487387927400  0.003059566705196
  0.000000000000000 -0.129816124337199  0.002378924638095 -0.000537238407966
  0.000000000000000 -0.222751626222167 -0.035352935010450  0.072136640746451
  0.000000000000000 -1.361135188618470 -0.095771363174216  0.210002781543591
  0.000000000000000  0.000663184138451 -0.000169915420276 -0.000493268718175
  0.001599185462275  0.000000000000000  0.000000000000000 -0.004012252376779
 -0.005959351494882 -0.012613175992489  0.009886749335012  0.000000000000000
 -0.006016275685896 -0.009614323518313  0.006663232588247  0.000000000000000
  0.347089289451006 -0.269649225687786  0.228733356129210  0.000000000000000
  0.124204078940141 -0.958747143845100  0.590425701099407  0.000000000000000
  0.006328193913977 -0.011044669462861  0.004716475548884  0.017433881743142
  0.000000000000000  0.000000000000000  0.004012252376779  0.005959351494882
 -0.012613175992489  0.009886749335012  0.000000000000000  0.006016275685896
 -0.009614323518313  0.006663232588247  0.000000000000000 -0.347089289451006
 -0.269649225687786  0.228733356129210  0.000000000000000 -0.124204078940141
 -0.958747143845100  0.590425701099407  0.000000000000000 -0.006328193913977
  0.011044669462861 -0.004716475548884 -0.017433881743142  0.000000000000000
  0.000000000000000 -0.021907670394588 -0.036630932576333 -0.000487387927400
  0.003059566705196  0.000000000000000  0.129816124337199  0.002378924638095
 -0.000537238407966  0.000000000000000  0.222751626222167 -0.035352935010450
  0.072136640746451  0.000000000000000  1.361135188618470 -0.095771363174216
  0.210002781543591  0.000000000000000 -0.000663184138451  0.000169915420276
  0.000493268718175 -0.001599185462275  0.000000000000000  0.000000000000000
 -0.002045394936176 -0.012193637560685  0.003075735029902 -0.190029187225602
 -0.010315789030375  0.003253766536416  0.000000000000000  0.002045394936176
  0.012193637560685 -0.003075735029902  0.190029187225602 -0.010315789030375
  0.003253766536416  0.000000000000000
   21 Alpha Orbital Energy     0.049082 Occupation  0.000000 Symmetry Au      
  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000
  0.010540500675961  0.000000000000000  0.000000000000000  0.000000000000000
  0.024085368567394  0.000000000000000  0.000000000000000  0.000000000000000
 -0.027903584691689  0.000000000000000  0.000000000000000  0.000000000000000
  0.124127339443912  0.000000000000000  0.000000000000000  0.000000000000000
  0.000000000000000  0.003266991975876 -0.005621206170234  0.000000000000000
  0.000000000000000  0.000000000000000  0.000000000000000  0.072587070786928
  0.000000000000000  0.000000000000000  0.000000000000000  0.101409045291614
  0.000000000000000  0.000000000000000  0.000000000000000  0.217934071374966
  0.000000000000000  0.000000000000000  0.000000000000000 -0.695055202420468
  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000
  0.006268298689646  0.008734600015839  0.000000000000000  0.000000000000000
  0.000000000000000  0.000000000000000  0.072587070786928  0.000000000000000
  0.000000000000000  0.000000000000000  0.101409045291614  0.000000000000000
  0.000000000000000  0.000000000000000  0.217934071374966  0.000000000000000
  0.000000000000000  0.000000000000000 -0.695055202420468  0.000000000000000
  0.000000000000000  0.000000000000000  0.000000000000000 -0.006268298689646
 -0.008734600015839  0.000000000000000  0.000000000000000  0.000000000000000
  0.000000000000000  0.010540500675961  0.000000000000000  0.000000000000000
  0.000000000000000  0.024085368567394  0.000000000000000  0.000000000000000
  0.000000000000000 -0.027903584691689  0.000000000000000  0.000000000000000
  0.000000000000000  0.124127339443912  0.000000000000000  0.000000000000000
  0.000000000000000  0.000000000000000 -0.003266991975876  0.005621206170234
  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000
  0.000000000000000  0.000000000000000 -0.005285017419896  0.000000000000000
  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000
  0.000000000000000 -0.005285017419896
   22 Alpha Orbital Energy     0.061418 Occupation  0.000000 Symmetry Ag      
  0.012768959799722  0.021406180672492  0.017070269820381  0.015141422309785
  0.000000000000000 -0.076041810476323  0.028694522843134  0.015111277648370
  0.000000000000000 -0.165550795635720 -0.020925275513290  0.112511229457507
  0.000000000000000 -1.744206957805850 -0.131977087004821  0.218447492983759
  0.000000000000000 -0.004231632221064  0.000603686225351  0.003627945995713
  0.000508297711154  0.000000000000000  0.000000000000000 -0.002822997319467
 -0.003636825127066 -0.048612292285522 -0.019851561829466  0.000000000000000
 -0.016503965894865 -0.079179145955621 -0.034106666561513  0.000000000000000
  0.471840349589599 -0.260482919407628  0.253227483397430  0.000000000000000
  3.092270813590984 -0.238935596034676  1.130079048844484  0.000000000000000
 -0.013275125260041 -0.009998405136338  0.023273530396379  0.000948603238824
  0.000000000000000  0.000000000000000 -0.002822997319467 -0.003636825127066
  0.048612292285522  0.019851561829466  0.000000000000000 -0.016503965894865
  0.079179145955621  0.034106666561513  0.000000000000000  0.471840349589599
  0.260482919407628 -0.253227483397430  0.000000000000000  3.092270813590984
  0.238935596034676 -1.130079048844484  0.000000000000000 -0.013275125260041
 -0.009998405136338  0.023273530396379  0.000948603238824  0.000000000000000
  0.000000000000000  0.012768959799722  0.021406180672492 -0.017070269820381
 -0.015141422309785  0.000000000000000 -0.076041810476323 -0.028694522843134
 -0.015111277648370  0.000000000000000 -0.165550795635720  0.020925275513290
 -0.112511229457507  0.000000000000000 -1.744206957805850  0.131977087004821
 -0.218447492983759  0.000000000000000 -0.004231632221064  0.000603686225351
  0.003627945995713  0.000508297711154  0.000000000000000  0.000000000000000
 -0.021834255664193 -0.039589948696299 -0.340773554560990 -1.707624990593497
  0.007471569947936  0.009575013757028  0.000000000000000 -0.021834255664193
 -0.039589948696299 -0.340773554560990 -1.707624990593497 -0.007471569947936
 -0.009575013757028  0.000000000000000
   23 Alpha Orbital Energy     0.084650 Occupation  0.000000 Symmetry Ag      
  0.003925952797180  0.006716229506661  0.040003442556206  0.022711485789872
  0.000000000000000 -0.026326855539246  0.069211116720849  0.037293411795316
  0.000000000000000 -0.025837135670050  0.005099870584469  0.035105857495396
  0.000000000000000 -0.436494678287406  0.406004536287476  0.182429808232123
  0.000000000000000  0.004087856484170 -0.002782038490874 -0.001305817993296
 -0.001241009062512  0.000000000000000  0.000000000000000 -0.002668726881844
 -0.004023431275726  0.014878459942878  0.009465459857902  0.000000000000000
  0.005861188051814  0.020432925377670  0.023147415071363  0.000000000000000
  0.205360729948782  0.002521016806108  0.057279997797087  0.000000000000000
  2.335347979856834 -2.326673117365609 -0.305737088875421  0.000000000000000
  0.002351298126619  0.005472610399173 -0.007823908525792  0.009939415944494
  0.000000000000000  0.000000000000000 -0.002668726881844 -0.004023431275726
 -0.014878459942878 -0.009465459857902  0.000000000000000  0.005861188051814
 -0.020432925377670 -0.023147415071363  0.000000000000000  0.205360729948782
 -0.002521016806108 -0.057279997797087  0.000000000000000  2.335347979856834
  2.326673117365609  0.305737088875421  0.000000000000000  0.002351298126619
  0.005472610399173 -0.007823908525792  0.009939415944494  0.000000000000000
  0.000000000000000  0.003925952797180  0.006716229506661 -0.040003442556206
 -0.022711485789872  0.000000000000000 -0.026326855539246 -0.069211116720849
 -0.037293411795316  0.000000000000000 -0.025837135670050 -0.005099870584469
 -0.035105857495396  0.000000000000000 -0.436494678287406 -0.406004536287476
 -0.182429808232123  0.000000000000000  0.004087856484170 -0.002782038490874
 -0.001305817993296 -0.001241009062512  0.000000000000000  0.000000000000000
  0.001633326544094  0.030641728243276 -0.083923202712716 -1.789240324642087
 -0.013448987266759  0.003480499094338  0.000000000000000  0.001633326544094
  0.030641728243276 -0.083923202712716 -1.789240324642087  0.013448987266759
 -0.003480499094338  0.000000000000000
   24 Alpha Orbital Energy     0.091237 Occupation  0.000000 Symmetry Bg      
  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000
 -0.010216316883805  0.000000000000000  0.000000000000000  0.000000000000000
 -0.004370800073563  0.000000000000000  0.000000000000000  0.000000000000000
 -0.082378055799576  0.000000000000000  0.000000000000000  0.000000000000000
  0.183002313934845  0.000000000000000  0.000000000000000  0.000000000000000
  0.000000000000000  0.006194256354327 -0.005830984313141  0.000000000000000
  0.000000000000000  0.000000000000000  0.000000000000000  0.093865435597582
  0.000000000000000  0.000000000000000  0.000000000000000  0.137413582231981
  0.000000000000000  0.000000000000000  0.000000000000000  0.321708213640677
  0.000000000000000  0.000000000000000  0.000000000000000 -2.109695532217289
  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000
 -0.003142473396894  0.007852637005545  0.000000000000000  0.000000000000000
  0.000000000000000  0.000000000000000 -0.093865435597582  0.000000000000000
  0.000000000000000  0.000000000000000 -0.137413582231981  0.000000000000000
  0.000000000000000  0.000000000000000 -0.321708213640677  0.000000000000000
  0.000000000000000  0.000000000000000  2.109695532217289  0.000000000000000
  0.000000000000000  0.000000000000000  0.000000000000000 -0.003142473396894
  0.007852637005545  0.000000000000000  0.000000000000000  0.000000000000000
  0.000000000000000  0.010216316883805  0.000000000000000  0.000000000000000
  0.000000000000000  0.004370800073563  0.000000000000000  0.000000000000000
  0.000000000000000  0.082378055799576  0.000000000000000  0.000000000000000
  0.000000000000000 -0.183002313934845  0.000000000000000  0.000000000000000
  0.000000000000000  0.000000000000000  0.006194256354327 -0.005830984313141
  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000
  0.000000000000000  0.000000000000000 -0.001962395740821  0.000000000000000
  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000
  0.000000000000000  0.001962395740821
   25 Alpha Orbital Energy     0.099583 Occupation  0.000000 Symmetry Ag      
 -0.002740721274756 -0.004534637687517 -0.011207299971469  0.011233322529573
  0.000000000000000  0.013184600272918 -0.017924171499371  0.020869146360900
  0.000000000000000  0.020054811272131  0.000690045605745 -0.024199979093085
  0.000000000000000 -0.120088133089030 -0.187918319483687  0.349360675948728
  0.000000000000000  0.001283974788712 -0.004624041420519  0.003340066631807
  0.001541540048371  0.000000000000000  0.000000000000000  0.017475137152300
  0.029926184298852  0.015748565218331  0.024002794975338  0.000000000000000
 -0.121634339006658  0.049406475025451  0.045587474528088  0.000000000000000
 -0.132297751185487 -0.065905784602461  0.030511182971375  0.000000000000000
  4.915339349464038 -0.564464018617024 -4.141860948570078  0.000000000000000
 -0.008448305416098 -0.013705082400017  0.022153387816115 -0.004076530330564
  0.000000000000000  0.000000000000000  0.017475137152300  0.029926184298852
 -0.015748565218331 -0.024002794975338  0.000000000000000 -0.121634339006658
 -0.049406475025451 -0.045587474528088  0.000000000000000 -0.132297751185487
  0.065905784602461 -0.030511182971375  0.000000000000000  4.915339349464038
  0.564464018617024  4.141860948570078  0.000000000000000 -0.008448305416098
 -0.013705082400017  0.022153387816115 -0.004076530330564  0.000000000000000
  0.000000000000000 -0.002740721274756 -0.004534637687517  0.011207299971469
 -0.011233322529573  0.000000000000000  0.013184600272918  0.017924171499371
 -0.020869146360900  0.000000000000000  0.020054811272131 -0.000690045605745
  0.024199979093085  0.000000000000000 -0.120088133089030  0.187918319483687
 -0.349360675948728  0.000000000000000  0.001283974788712 -0.004624041420519
  0.003340066631807  0.001541540048371  0.000000000000000  0.000000000000000
 -0.025589267683183  0.092547559986522 -1.196083265762900 -3.959378100894719
 -0.005195041205972 -0.004237581624476  0.000000000000000 -0.025589267683183
  0.092547559986522 -1.196083265762900 -3.959378100894719  0.005195041205972
  0.004237581624476  0.000000000000000
Beta Molecular Orbitals
    1 Beta Orbital Energy   -19.175999 Occupation  1.000000 Symmetry Bu      
  0.389826010468300  0.332164982384275  0.000415775660208 -0.000695090070964
  0.000000000000000  0.009633419035062  0.000452311566582 -0.000578711099288
  0.000000000000000 -0.005850746004350 -0.000539732936479  0.000649708999023
  0.000000000000000  0.001734492798977 -0.000258832639622  0.000274492238501
  0.000000000000000 -0.000019019711492  0.000158015110885 -0.000138995399393
 -0.000265821313825  0.000000000000000  0.000000000000000 -0.000018739548133
  0.000071698859780 -0.000258920468837  0.000292888638206  0.000000000000000
  0.000167054266879  0.001001184616059 -0.001089161193623  0.000000000000000
  0.002200888177085 -0.000773114093256  0.001447362206180  0.000000000000000
 -0.000024324484633  0.000774481657001 -0.000508590474375  0.000000000000000
  0.000513237776759 -0.000670515560494  0.000157277783735  0.000650232012782
  0.000000000000000  0.000000000000000  0.000018739548133 -0.000071698859780
 -0.000258920468837  0.000292888638206  0.000000000000000 -0.000167054266879
  0.001001184616059 -0.001089161193623  0.000000000000000 -0.002200888177085
 -0.000773114093256  0.001447362206180  0.000000000000000  0.000024324484633
  0.000774481657001 -0.000508590474375  0.000000000000000 -0.000513237776759
  0.000670515560494 -0.000157277783735 -0.000650232012782  0.000000000000000
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    2 Beta Orbital Energy   -19.175999 Occupation  1.000000 Symmetry Ag      
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  0.000000000000000  0.009716783945295  0.000186085459906 -0.000468177104116
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    3 Beta Orbital Energy   -10.300071 Occupation  1.000000 Symmetry Ag      
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    4 Beta Orbital Energy   -10.299842 Occupation  1.000000 Symmetry Bu      
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    5 Beta Orbital Energy    -1.109379 Occupation  1.000000 Symmetry Ag      
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    6 Beta Orbital Energy    -1.096183 Occupation  1.000000 Symmetry Bu      
  0.077661537115484  0.124237210973122 -0.029471890936176  0.047901837171149
  0.000000000000000 -0.358751115349419 -0.042182907072863  0.069471729513659
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  0.006940187065582 -0.000328904652005 -0.000502320999564  0.001927134962975
 -0.002531607122226  0.000000000000000
    7 Beta Orbital Energy    -0.722584 Occupation  1.000000 Symmetry Ag      
 -0.040336603524734 -0.065266627928282 -0.026272335337836  0.009785766750556
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  0.008673137526218  0.000000000000000
    8 Beta Orbital Energy    -0.615058 Occupation  1.000000 Symmetry Bu      
  0.022211726110187  0.036111333344919 -0.020884987522897 -0.059887469486191
  0.000000000000000 -0.109099044644475 -0.032156755884700 -0.084248332596586
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  0.016424313754428  0.000000000000000
    9 Beta Orbital Energy    -0.517410 Occupation  1.000000 Symmetry Ag      
 -0.014763831927382 -0.023962617877371  0.058338486704514  0.102726453976979
  0.000000000000000  0.071853652453921  0.088186659419380  0.147076407720740
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  0.000000000000000  0.037397681836370 -0.008873825305613 -0.007984354940591
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  0.012252835052881  0.000000000000000
   10 Beta Orbital Energy    -0.507655 Occupation  1.000000 Symmetry Bu      
  0.037785054844939  0.061300010777448  0.119031411712783 -0.121638986185585
  0.000000000000000 -0.184191356270606  0.168233672217509 -0.169731443729677
  0.000000000000000 -0.268319738512097  0.104633544027408 -0.093879115800414
  0.000000000000000 -0.077991547276581 -0.001292637574964 -0.001058779380984
  0.000000000000000  0.002808771476645  0.005587747844233 -0.008396519320878
 -0.012877193680530  0.000000000000000  0.000000000000000 -0.023339330690184
 -0.036770406663328 -0.018053872259568  0.105863130185655  0.000000000000000
  0.117744722868864 -0.028771050612569  0.154984197923277  0.000000000000000
  0.097580729802286 -0.001150582238877  0.080447746496549  0.000000000000000
 -0.005059863729640 -0.000207157520346  0.001410183116344  0.000000000000000
 -0.009067364165436  0.012964745031716 -0.003897380866281 -0.001775758396553
  0.000000000000000  0.000000000000000  0.023339330690184  0.036770406663328
 -0.018053872259568  0.105863130185655  0.000000000000000 -0.117744722868864
 -0.028771050612569  0.154984197923277  0.000000000000000 -0.097580729802286
 -0.001150582238877  0.080447746496549  0.000000000000000  0.005059863729640
 -0.000207157520346  0.001410183116344  0.000000000000000  0.009067364165436
 -0.012964745031716  0.003897380866281  0.001775758396553  0.000000000000000
  0.000000000000000 -0.037785054844939 -0.061300010777448  0.119031411712783
 -0.121638986185585  0.000000000000000  0.184191356270606  0.168233672217509
 -0.169731443729677  0.000000000000000  0.268319738512097  0.104633544027408
 -0.093879115800414  0.000000000000000  0.077991547276581 -0.001292637574964
 -0.001058779380984  0.000000000000000 -0.002808771476645 -0.005587747844233
  0.008396519320878  0.012877193680530  0.000000000000000  0.000000000000000
 -0.035672460829571 -0.048082764598276 -0.003931797417868 -0.002537122828872
 -0.004871981915224 -0.003516773577110  0.000000000000000  0.035672460829571
  0.048082764598276  0.003931797417868  0.002537122828872 -0.004871981915224
 -0.003516773577110  0.000000000000000
   11 Beta Orbital Energy    -0.474936 Occupation  1.000000 Symmetry Ag      
 -0.026070176980713 -0.042263368070148 -0.108152702262311  0.134333754116230
  0.000000000000000  0.125522759286275 -0.153224053036940  0.186648369146579
  0.000000000000000  0.208810615105392 -0.095419931159719  0.111733564571224
  0.000000000000000  0.070201807535748  0.001386084315799  0.004521150869137
  0.000000000000000 -0.001571470180148 -0.006076327481150  0.007647797661298
  0.013038404947786  0.000000000000000  0.000000000000000  0.007294116627883
  0.011370208495941  0.028897239721528 -0.122637757388508  0.000000000000000
 -0.047329589225988  0.042354139812805 -0.176220391876340  0.000000000000000
 -0.013678875348316  0.011778444452457 -0.091607248503421  0.000000000000000
 -0.016066699985868 -0.005555263338602  0.014459060216674  0.000000000000000
  0.004635033120664 -0.008780057678878  0.004145024558214  0.022380338380154
  0.000000000000000  0.000000000000000  0.007294116627883  0.011370208495941
 -0.028897239721528  0.122637757388508  0.000000000000000 -0.047329589225988
 -0.042354139812805  0.176220391876340  0.000000000000000 -0.013678875348316
 -0.011778444452457  0.091607248503421  0.000000000000000 -0.016066699985868
  0.005555263338602 -0.014459060216674  0.000000000000000  0.004635033120664
 -0.008780057678878  0.004145024558214  0.022380338380154  0.000000000000000
  0.000000000000000 -0.026070176980713 -0.042263368070148  0.108152702262311
 -0.134333754116230  0.000000000000000  0.125522759286275  0.153224053036940
 -0.186648369146579  0.000000000000000  0.208810615105392  0.095419931159719
 -0.111733564571224  0.000000000000000  0.070201807535748 -0.001386084315799
 -0.004521150869137  0.000000000000000 -0.001571470180148 -0.006076327481150
  0.007647797661298  0.013038404947786  0.000000000000000  0.000000000000000
  0.068628969995824  0.094791364847643  0.033749049716243  0.014395507153881
  0.006500351236443  0.004563896323488  0.000000000000000  0.068628969995824
  0.094791364847643  0.033749049716243  0.014395507153881 -0.006500351236443
 -0.004563896323488  0.000000000000000
   12 Beta Orbital Energy    -0.466018 Occupation  1.000000 Symmetry Au      
  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000
  0.148537289717943  0.000000000000000  0.000000000000000  0.000000000000000
  0.219633078227611  0.000000000000000  0.000000000000000  0.000000000000000
  0.171063115400330  0.000000000000000  0.000000000000000  0.000000000000000
  0.001766822566244  0.000000000000000  0.000000000000000  0.000000000000000
  0.000000000000000  0.009488996921975 -0.014638897230797  0.000000000000000
  0.000000000000000  0.000000000000000  0.000000000000000  0.129194910239499
  0.000000000000000  0.000000000000000  0.000000000000000  0.204947072810729
  0.000000000000000  0.000000000000000  0.000000000000000  0.129469098104602
  0.000000000000000  0.000000000000000  0.000000000000000  0.009482844016123
  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000
 -0.001311066188854  0.022897243040157  0.000000000000000  0.000000000000000
  0.000000000000000  0.000000000000000  0.129194910239499  0.000000000000000
  0.000000000000000  0.000000000000000  0.204947072810729  0.000000000000000
  0.000000000000000  0.000000000000000  0.129469098104602  0.000000000000000
  0.000000000000000  0.000000000000000  0.009482844016123  0.000000000000000
  0.000000000000000  0.000000000000000  0.000000000000000  0.001311066188854
 -0.022897243040157  0.000000000000000  0.000000000000000  0.000000000000000
  0.000000000000000  0.148537289717943  0.000000000000000  0.000000000000000
  0.000000000000000  0.219633078227611  0.000000000000000  0.000000000000000
  0.000000000000000  0.171063115400330  0.000000000000000  0.000000000000000
  0.000000000000000  0.001766822566244  0.000000000000000  0.000000000000000
  0.000000000000000  0.000000000000000 -0.009488996921975  0.014638897230797
  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000
  0.000000000000000  0.000000000000000  0.008211928459729  0.000000000000000
  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000
  0.000000000000000  0.008211928459729
   13 Beta Orbital Energy    -0.414944 Occupation  1.000000 Symmetry Bg      
  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000
  0.182489648105337  0.000000000000000  0.000000000000000  0.000000000000000
  0.268829047380883  0.000000000000000  0.000000000000000  0.000000000000000
  0.220400961381679  0.000000000000000  0.000000000000000  0.000000000000000
  0.026402388597842  0.000000000000000  0.000000000000000  0.000000000000000
  0.000000000000000  0.009198212320599 -0.014894292616920  0.000000000000000
  0.000000000000000  0.000000000000000  0.000000000000000  0.102046901901786
  0.000000000000000  0.000000000000000  0.000000000000000  0.158950481511984
  0.000000000000000  0.000000000000000  0.000000000000000  0.113924049426626
  0.000000000000000  0.000000000000000  0.000000000000000  0.005120874667224
  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000
 -0.023074953359684  0.029636056516739  0.000000000000000  0.000000000000000
  0.000000000000000  0.000000000000000 -0.102046901901786  0.000000000000000
  0.000000000000000  0.000000000000000 -0.158950481511984  0.000000000000000
  0.000000000000000  0.000000000000000 -0.113924049426626  0.000000000000000
  0.000000000000000  0.000000000000000 -0.005120874667224  0.000000000000000
  0.000000000000000  0.000000000000000  0.000000000000000 -0.023074953359684
  0.029636056516739  0.000000000000000  0.000000000000000  0.000000000000000
  0.000000000000000 -0.182489648105337  0.000000000000000  0.000000000000000
  0.000000000000000 -0.268829047380883  0.000000000000000  0.000000000000000
  0.000000000000000 -0.220400961381679  0.000000000000000  0.000000000000000
  0.000000000000000 -0.026402388597842  0.000000000000000  0.000000000000000
  0.000000000000000  0.000000000000000  0.009198212320599 -0.014894292616920
  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000
  0.000000000000000  0.000000000000000  0.005880106457395  0.000000000000000
  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000
  0.000000000000000 -0.005880106457395
   14 Beta Orbital Energy    -0.346271 Occupation  1.000000 Symmetry Bu      
  0.000173822352014  0.000412070030423  0.156356952160865  0.132205977362696
  0.000000000000000 -0.002431568764979  0.226511824327428  0.192393976715598
  0.000000000000000 -0.000708841637979  0.202502407612297  0.165029779519730
  0.000000000000000  0.010834742944720  0.028528150887845  0.019659671096627
  0.000000000000000  0.009465267976849 -0.011137047378116  0.001671779401267
 -0.002859730150164  0.000000000000000  0.000000000000000 -0.020127446820107
 -0.032341486770990  0.041275078599147 -0.036335938294780  0.000000000000000
  0.091408515721708  0.050200636958123 -0.055466683676876  0.000000000000000
  0.189970803399767  0.089742591038301 -0.011667322012705  0.000000000000000
 -0.002523471844796  0.027456037796715  0.023167838003571  0.000000000000000
 -0.039417879083227  0.036801854187331  0.002616024895896  0.022042440036485
  0.000000000000000  0.000000000000000  0.020127446820107  0.032341486770990
  0.041275078599147 -0.036335938294780  0.000000000000000 -0.091408515721708
  0.050200636958123 -0.055466683676876  0.000000000000000 -0.189970803399767
  0.089742591038301 -0.011667322012705  0.000000000000000  0.002523471844796
  0.027456037796715  0.023167838003571  0.000000000000000  0.039417879083227
 -0.036801854187331 -0.002616024895896 -0.022042440036485  0.000000000000000
  0.000000000000000 -0.000173822352014 -0.000412070030423  0.156356952160865
  0.132205977362696  0.000000000000000  0.002431568764979  0.226511824327428
  0.192393976715598  0.000000000000000  0.000708841637979  0.202502407612297
  0.165029779519730  0.000000000000000 -0.010834742944720  0.028528150887845
  0.019659671096627  0.000000000000000 -0.009465267976849  0.011137047378116
 -0.001671779401267  0.002859730150164  0.000000000000000  0.000000000000000
  0.061508065566455  0.096454851725244  0.088175871550698  0.039951092248332
 -0.001763255080602  0.000372163802287  0.000000000000000 -0.061508065566455
 -0.096454851725244 -0.088175871550698 -0.039951092248332 -0.001763255080602
  0.000372163802287  0.000000000000000
   15 Beta Orbital Energy    -0.284560 Occupation  1.000000 Symmetry Ag      
  0.000245010313508  0.000489492911478  0.170522685900271  0.078929882792236
  0.000000000000000 -0.004954812502975  0.245497702699304  0.114105403143618
  0.000000000000000  0.041100387973061  0.250178378431451  0.098282184930517
  0.000000000000000  0.074811412716837  0.061171579097653  0.012017724953837
  0.000000000000000  0.003949020837046 -0.002450646353522 -0.001498374483524
 -0.003234735296575  0.000000000000000  0.000000000000000  0.013910243577027
  0.022541187425308 -0.091334100212101 -0.019727421212206  0.000000000000000
 -0.073300911036899 -0.137268944325177 -0.032876598276571  0.000000000000000
 -0.170627658187040 -0.057987393004716 -0.088901028367732  0.000000000000000
 -0.102800486416683  0.033262430399994  0.010121185036928  0.000000000000000
 -0.037023385186807  0.040646288592964 -0.003622903406158  0.023118692540627
  0.000000000000000  0.000000000000000  0.013910243577027  0.022541187425308
  0.091334100212101  0.019727421212206  0.000000000000000 -0.073300911036899
  0.137268944325177  0.032876598276571  0.000000000000000 -0.170627658187040
  0.057987393004716  0.088901028367732  0.000000000000000 -0.102800486416683
 -0.033262430399994 -0.010121185036928  0.000000000000000 -0.037023385186807
  0.040646288592964 -0.003622903406158  0.023118692540627  0.000000000000000
  0.000000000000000  0.000245010313508  0.000489492911478 -0.170522685900271
 -0.078929882792236  0.000000000000000 -0.004954812502975 -0.245497702699304
 -0.114105403143618  0.000000000000000  0.041100387973061 -0.250178378431451
 -0.098282184930517  0.000000000000000  0.074811412716837 -0.061171579097653
 -0.012017724953837  0.000000000000000  0.003949020837046 -0.002450646353522
 -0.001498374483524 -0.003234735296575  0.000000000000000  0.000000000000000
  0.078555638287712  0.136242784828097  0.128286619469215  0.065214684740851
 -0.002759826706928 -0.000479160426450  0.000000000000000  0.078555638287712
  0.136242784828097  0.128286619469215  0.065214684740851  0.002759826706928
  0.000479160426450  0.000000000000000
   16 Beta Orbital Energy    -0.129899 Occupation  0.000000 Symmetry Au      
  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000
 -0.164984089284952  0.000000000000000  0.000000000000000  0.000000000000000
 -0.239508673820702  0.000000000000000  0.000000000000000  0.000000000000000
 -0.274597585715842  0.000000000000000  0.000000000000000  0.000000000000000
 -0.134712876678750  0.000000000000000  0.000000000000000  0.000000000000000
  0.000000000000000  0.001555769454685 -0.001046744105204  0.000000000000000
  0.000000000000000  0.000000000000000  0.000000000000000  0.138601411619512
  0.000000000000000  0.000000000000000  0.000000000000000  0.219037945237219
  0.000000000000000  0.000000000000000  0.000000000000000  0.296737467812957
  0.000000000000000  0.000000000000000  0.000000000000000  0.072649197160245
  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000
  0.034062882147568 -0.022188558716820  0.000000000000000  0.000000000000000
  0.000000000000000  0.000000000000000  0.138601411619512  0.000000000000000
  0.000000000000000  0.000000000000000  0.219037945237219  0.000000000000000
  0.000000000000000  0.000000000000000  0.296737467812957  0.000000000000000
  0.000000000000000  0.000000000000000  0.072649197160245  0.000000000000000
  0.000000000000000  0.000000000000000  0.000000000000000 -0.034062882147568
  0.022188558716820  0.000000000000000  0.000000000000000  0.000000000000000
  0.000000000000000 -0.164984089284952  0.000000000000000  0.000000000000000
  0.000000000000000 -0.239508673820702  0.000000000000000  0.000000000000000
  0.000000000000000 -0.274597585715842  0.000000000000000  0.000000000000000
  0.000000000000000 -0.134712876678750  0.000000000000000  0.000000000000000
  0.000000000000000  0.000000000000000 -0.001555769454685  0.001046744105204
  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000
  0.000000000000000  0.000000000000000  0.014029250920370  0.000000000000000
  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000
  0.000000000000000  0.014029250920370
   17 Beta Orbital Energy    -0.009518 Occupation  0.000000 Symmetry Bg      
  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000
 -0.112232717971529  0.000000000000000  0.000000000000000  0.000000000000000
 -0.164734108052795  0.000000000000000  0.000000000000000  0.000000000000000
 -0.207344081581905  0.000000000000000  0.000000000000000  0.000000000000000
 -0.352609766698194  0.000000000000000  0.000000000000000  0.000000000000000
  0.000000000000000  0.002294390284867 -0.009664697179848  0.000000000000000
  0.000000000000000  0.000000000000000  0.000000000000000  0.181971015922530
  0.000000000000000  0.000000000000000  0.000000000000000  0.270652709446221
  0.000000000000000  0.000000000000000  0.000000000000000  0.561176751320349
  0.000000000000000  0.000000000000000  0.000000000000000  0.657203042828667
  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000
 -0.013206222580098 -0.026996795876823  0.000000000000000  0.000000000000000
  0.000000000000000  0.000000000000000 -0.181971015922530  0.000000000000000
  0.000000000000000  0.000000000000000 -0.270652709446221  0.000000000000000
  0.000000000000000  0.000000000000000 -0.561176751320349  0.000000000000000
  0.000000000000000  0.000000000000000 -0.657203042828667  0.000000000000000
  0.000000000000000  0.000000000000000  0.000000000000000 -0.013206222580098
 -0.026996795876823  0.000000000000000  0.000000000000000  0.000000000000000
  0.000000000000000  0.112232717971529  0.000000000000000  0.000000000000000
  0.000000000000000  0.164734108052795  0.000000000000000  0.000000000000000
  0.000000000000000  0.207344081581905  0.000000000000000  0.000000000000000
  0.000000000000000  0.352609766698194  0.000000000000000  0.000000000000000
  0.000000000000000  0.000000000000000  0.002294390284867 -0.009664697179848
  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000
  0.000000000000000  0.000000000000000  0.026364181954423  0.000000000000000
  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000
  0.000000000000000 -0.026364181954423
   18 Beta Orbital Energy     0.001869 Occupation  0.000000 Symmetry Ag      
  0.009540550012578  0.015867289379308 -0.005757566623191 -0.023025050161168
  0.000000000000000 -0.054089590461714 -0.007228913486164 -0.038261820641487
  0.000000000000000 -0.110747984351785 -0.035532546146204  0.013042859174024
  0.000000000000000 -0.353925193431286 -0.014228464872161 -0.184343850757332
  0.000000000000000  0.001250166034226 -0.002658237116920  0.001408071082694
  0.000624752533552  0.000000000000000  0.000000000000000  0.012381139165836
  0.020716254102147  0.019980093186310  0.042611387759835  0.000000000000000
 -0.077087274135939  0.020749978407257  0.070302494812965  0.000000000000000
 -0.112901047087070  0.027062265110069  0.176904636646444  0.000000000000000
 -1.224153585201943  0.214173424595498  1.154798329171894  0.000000000000000
 -0.001401929083175 -0.006341516200906  0.007743445284080 -0.004887177694682
  0.000000000000000  0.000000000000000  0.012381139165836  0.020716254102147
 -0.019980093186310 -0.042611387759835  0.000000000000000 -0.077087274135939
 -0.020749978407257 -0.070302494812965  0.000000000000000 -0.112901047087070
 -0.027062265110069 -0.176904636646444  0.000000000000000 -1.224153585201943
 -0.214173424595498 -1.154798329171894  0.000000000000000 -0.001401929083175
 -0.006341516200906  0.007743445284080 -0.004887177694682  0.000000000000000
  0.000000000000000  0.009540550012578  0.015867289379308  0.005757566623191
  0.023025050161168  0.000000000000000 -0.054089590461714  0.007228913486164
  0.038261820641487  0.000000000000000 -0.110747984351785  0.035532546146204
 -0.013042859174024  0.000000000000000 -0.353925193431286  0.014228464872161
  0.184343850757332  0.000000000000000  0.001250166034226 -0.002658237116920
  0.001408071082694  0.000624752533552  0.000000000000000  0.000000000000000
 -0.021892730150926 -0.029459103536586  0.166570860337742  1.986819091008636
 -0.004725796921353 -0.011421560885481  0.000000000000000 -0.021892730150926
 -0.029459103536586  0.166570860337742  1.986819091008636  0.004725796921353
  0.011421560885481  0.000000000000000
   19 Beta Orbital Energy     0.005200 Occupation  0.000000 Symmetry Bu      
 -0.001334482728149 -0.002343437389202  0.008323135751404  0.000872110488580
  0.000000000000000  0.009330472839699  0.011410117595590 -0.002002170266299
  0.000000000000000 -0.001619621006282  0.011514577991202  0.011805404733863
  0.000000000000000 -0.052024886506226 -0.087411204007663 -0.096910672621173
  0.000000000000000  0.002963368863704 -0.002527428515124 -0.000435940348580
 -0.001346175539071  0.000000000000000  0.000000000000000  0.021624496433075
  0.035485720751711  0.010491644805076  0.051963307306283  0.000000000000000
 -0.111972340005475  0.016967263402804  0.082234063285636  0.000000000000000
 -0.340699450056520  0.006130958545328  0.155004678704502  0.000000000000000
 -0.468556424843771  0.783567411692187  0.663496050802116  0.000000000000000
  0.001638498490206  0.003325594481387 -0.004964092971593  0.011778101481813
  0.000000000000000  0.000000000000000 -0.021624496433075 -0.035485720751711
  0.010491644805076  0.051963307306283  0.000000000000000  0.111972340005475
  0.016967263402804  0.082234063285636  0.000000000000000  0.340699450056520
  0.006130958545328  0.155004678704502  0.000000000000000  0.468556424843771
  0.783567411692187  0.663496050802116  0.000000000000000 -0.001638498490206
 -0.003325594481387  0.004964092971593 -0.011778101481813  0.000000000000000
  0.000000000000000  0.001334482728149  0.002343437389202  0.008323135751404
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   20 Beta Orbital Energy     0.035118 Occupation  0.000000 Symmetry Bu      
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  0.003925952797185  0.006716229506670  0.040003442556219  0.022711485789871
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  0.030641728243195 -0.083923202712022 -1.789240324639674  0.013448987266756
 -0.003480499094350  0.000000000000000
   24 Beta Orbital Energy     0.091237 Occupation  0.000000 Symmetry Bg      
  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000
 -0.010216316883805  0.000000000000000  0.000000000000000  0.000000000000000
 -0.004370800073564  0.000000000000000  0.000000000000000  0.000000000000000
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  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000
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   25 Beta Orbital Energy     0.099583 Occupation  0.000000 Symmetry Ag      
 -0.002740721274752 -0.004534637687509 -0.011207299971431  0.011233322529608
  0.000000000000000  0.013184600272883 -0.017924171499314  0.020869146360942
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 -0.020869146360942  0.000000000000000  0.020054811272185 -0.000690045605820
  0.024199979092981  0.000000000000000 -0.120088133089051  0.187918319483425
 -0.349360675948269  0.000000000000000  0.001283974788713 -0.004624041420523
  0.003340066631809  0.001541540048372  0.000000000000000  0.000000000000000
 -0.025589267683190  0.092547559986482 -1.196083265763278 -3.959378100895021
 -0.005195041205981 -0.004237581624464  0.000000000000000 -0.025589267683190
  0.092547559986482 -1.196083265763278 -3.959378100895021  0.005195041205981
  0.004237581624464  0.000000000000000
&

To submit the job from the command line, download the input file (below) and enter the following command:

$SCHRODINGER/jaguar run -jobname=opt_deltascf_0001 opt-deltascf-0001.in

Click a button to download the file. The Output files are those produced when the job is run.

Files generated with release version: 2024-4

Input file: opt-deltascf-0001.in
Output files

Example input file (opt_prop-esp-0001.in):

&gen
basis=6-31G**
igeopt=1
icfit=1
dftname=B3LYP-D3
&
&zmat
O1   0.0000000000      0.0000000000     -0.0667079824
H2   0.0000000000      0.7594973815      0.5293520449
H3   0.0000000000     -0.7594973815      0.5293520449
&

To submit the job from the command line, download the input file (below) and enter the following command:

$SCHRODINGER/jaguar run -jobname=opt_prop_esp_0001 opt_prop-esp-0001.in

Click a button to download the file. The Output files are those produced when the job is run.

Files generated with release version: 2024-4

Input file: opt_prop-esp-0001.in
Output files

Note: The comment lines in the input file describe what each ipN keyword is adding to the output file.

Example input file (opt_prop-freq_moreprint-0001.in):

&gen
basis=6-31G**
dftname=B3LYP-D3
igeopt=1
ifreq=1
! gaussian function list for basis set  
ip1=2 
! memory, disk, and i/o information
ip5=2
! detailed timing information
ip6=2
! gaussian function list for derivatives of basis functions
ip8=2
! bond lengths and angles (3,4,5 adds all possible bonds, angles, torsions) 
ip11=2
! connectivity table 
ip12=2
! overlap matrix
ip18=2
! one-electron Hamiltonian  
ip19=2
! all keyword setting including internal ones
ip24=2
! multiple moments in atomic units 
ip25=2 
! geometries in bohr as well as angstroms
ip26=2
! diagonal force constants in internal coords (3,4 is all force constants)
ip192=2
&
&zmat
O1   0.0000000000      0.0000000000     -0.0667079824
H2   0.0000000000      0.7594973815      0.5293520449
H3   0.0000000000     -0.7594973815      0.5293520449
&

To submit the job from the command line, download the input file (below) and enter the following command:

$SCHRODINGER/jaguar run -jobname=opt_prop_freq_moreprint_0001 opt_prop-freq_moreprint-0001.in

Click a button to download the file. The Output files are those produced when the job is run.

Files generated with release version: 2024-4

Input file: opt_prop-freq_moreprint-0001.in
Output files

Example input file (opt_prop-solv_esp-0001.in):

&gen
igeopt=1
icfit=1
solvent=ethanol
isolv=7
dftname=B3LYP-D3
basis=6-31G**
&
&zmat
O1   0.0000000000      0.0000000000     -0.0667079824
H2   0.0000000000      0.7594973815      0.5293520449
H3   0.0000000000     -0.7594973815      0.5293520449
&

To submit the job from the command line, download the input file (below) and enter the following command:

$SCHRODINGER/jaguar run -jobname=opt_prop_solv_esp_0001 opt_prop-solv_esp-0001.in

Click a button to download the file. The Output files are those produced when the job is run.

Files generated with release version: 2024-4

Input file: opt_prop-solv_esp-0001.in
Output files

Example input file (opt-solv-0001.in):

&gen
igeopt=1
solvent=ethanol
isolv=7
dftname=B3LYP-D3
basis=6-31G**
&
&zmat
O1   0.0000000000      0.0000000000     -0.0667079824
H2   0.0000000000      0.7594973815      0.5293520449
H3   0.0000000000     -0.7594973815      0.5293520449
&

To submit the job from the command line, download the input file (below) and enter the following command:

$SCHRODINGER/jaguar run -jobname=opt_solv_0001 opt-solv-0001.in

Click a button to download the file. The Output files are those produced when the job is run.

Files generated with release version: 2024-4

Input file: opt-solv-0001.in
Output files

Example input file (opt_prop-solv_esp-0001.in):

&gen
igeopt=1
icfit=1
solvent=ethanol
isolv=7
dftname=B3LYP-D3
basis=6-31G**
&
&zmat
O1   0.0000000000      0.0000000000     -0.0667079824
H2   0.0000000000      0.7594973815      0.5293520449
H3   0.0000000000     -0.7594973815      0.5293520449
&

To submit the job from the command line, download the input file (below) and enter the following command:

$SCHRODINGER/jaguar run -jobname=opt_prop_solv_esp_0001 opt_prop-solv_esp-0001.in

Click a button to download the file. The Output files are those produced when the job is run.

Files generated with release version: 2024-4

Input file: opt_prop-solv_esp-0001.in
Output files

Note: The `ifreq=1` keyword provided in the `&gen` section launches a SECOND frequency calculation for the SECOND optimized geometry following perturbation. The Hessian calculation used to check the geometry after the initial optimization is launched by setting `check_min` to `1`.

Example input file (opt_freq-check_min-0001.in):

&gen
igeopt=1
check_min=1
ifreq=1
dftname=B3LYP-D3
basis=6-31G**
ip11=2
isymm=0
&
&zmat
H1
O2 H1 r1
O3 O2 r2 H1 a1
H4 O3 r3 O2 a2 H1 d1
&
&zvar
r1 = 0.94
r2 = 1.45
r3 = 0.94
a1 = 100.6
a2 = 100.6
d1 = 0.0
&

To submit the job from the command line, download the input file (below) and enter the following command:

$SCHRODINGER/jaguar run -jobname=opt_freq_check_min_0001 opt_freq-check_min-0001.in

Click a button to download the file. The Output files are those produced when the job is run.

Files generated with release version: 2024-4

Input file: opt_freq-check_min-0001.in
Output files

Note: The `ifreq=1` keyword provided in the `&gen` section launches a SECOND frequency calculation for the SECOND optimized geometry following perturbation. The Hessian calculation used to check the geometry after the initial optimization is launched by setting `check_min` to `1`.

Example input file (opt_freq-check_min-0003.in):

&gen
igeopt=1
check_min=1
ifreq=1
solvent=water
isolv=7
dftname=B3LYP-D3
basis=6-31G**
ip11=2
isymm=0
&
&zmat
H1
O2 H1 r1
O3 O2 r2 H1 a1
H4 O3 r3 O2 a2 H1 d1
&
&zvar
r1 = 0.94
r2 = 1.45
r3 = 0.94
a1 = 100.6
a2 = 100.6
d1 = 0.0
&

To submit the job from the command line, download the input file (below) and enter the following command:

$SCHRODINGER/jaguar run -jobname=opt_freq_check_min_0003 opt_freq-check_min-0003.in

Click a button to download the file. The Output files are those produced when the job is run.

Files generated with release version: 2025-2

Input file: opt_freq-check_min-0003.in
Output files

Note: With xTB, all frequency calculations are done numerically with finite-difference of gradients.

Example input file (opt_freq-xtb-0001.in):

&gen
xtb=1
igeopt=1
ifreq=1
&
&zmat
C1     -1.5933590000000  -1.0264000000000  -2.1954570000000
C2     -0.5656280000000  -0.4807620000000  -1.2027750000000
H3     -1.5602110000000  -0.4934300000000  -3.1469390000000
H4     -2.6061140000000  -0.9442130000000  -1.7994750000000
H5     -1.4133670000000  -2.0815530000000  -2.4040480000000
H6     -0.5883360000000  -1.0257360000000  -0.2566760000000
N7      0.7496070000000  -0.5200290000000  -1.7798490000000
O8     -0.7722320000000   0.8823370000000  -0.9690390000000
H9     -1.5254740000000   1.1673140000000  -1.4657350000000
H10     1.3540870000000   0.0547150000000  -1.2090720000000
H11     1.1215960000000  -1.4577370000000  -1.7356190000000
&

To submit the job from the command line, download the input file (below) and enter the following command:

$SCHRODINGER/jaguar run -jobname=opt_freq_xtb_0001 opt_freq-xtb-0001.in

Click a button to download the file. The Output files are those produced when the job is run.

Files generated with release version: 2024-4

Input file: opt_freq-xtb-0001.in
Output files

Note: With QRNN, all frequencies calculations are done numerically with finite-difference of gradients.

Example input file (opt_freq-qrnn-0001.in):

&gen
igeopt=1
ifreq=1
qrnn=3
qrnn_solv=1
&
&zmat
C1     -1.5933590000000  -1.0264000000000  -2.1954570000000
C2     -0.5656280000000  -0.4807620000000  -1.2027750000000
H3     -1.5602110000000  -0.4934300000000  -3.1469390000000
H4     -2.6061140000000  -0.9442130000000  -1.7994750000000
H5     -1.4133670000000  -2.0815530000000  -2.4040480000000
H6     -0.5883360000000  -1.0257360000000  -0.2566760000000
N7      0.7496070000000  -0.5200290000000  -1.7798490000000
O8     -0.7722320000000   0.8823370000000  -0.9690390000000
H9     -1.5254740000000   1.1673140000000  -1.4657350000000
H10     1.3540870000000   0.0547150000000  -1.2090720000000
H11     1.1215960000000  -1.4577370000000  -1.7356190000000
&

To submit the job from the command line, download the input file (below) and enter the following command:

$SCHRODINGER/jaguar run -jobname=opt_freq_qrnn_0001 opt_freq-qrnn-0001.in

Click a button to download the file. The Output files are those produced when the job is run.

Files generated with release version: 2024-4

Input file: opt_freq-qrnn-0001.in
Output files

Example input file (opt-mlff-0001.in):

&gen
igeopt=1
mlff=Organic_MPNICE
&
&zmat
C1     -1.5933590000000  -1.0264000000000  -2.1954570000000
C2     -0.5656280000000  -0.4807620000000  -1.2027750000000
H3     -1.5602110000000  -0.4934300000000  -3.1469390000000
H4     -2.6061140000000  -0.9442130000000  -1.7994750000000
H5     -1.4133670000000  -2.0815530000000  -2.4040480000000
H6     -0.5883360000000  -1.0257360000000  -0.2566760000000
N7      0.7496070000000  -0.5200290000000  -1.7798490000000
O8     -0.7722320000000   0.8823370000000  -0.9690390000000
H9     -1.5254740000000   1.1673140000000  -1.4657350000000
H10     1.3540870000000   0.0547150000000  -1.2090720000000
H11     1.1215960000000  -1.4577370000000  -1.7356190000000
&

To submit the job from the command line, download the input file (below) and enter the following command:

$SCHRODINGER/jaguar run opt-mlff-0001.in -jobname=opt_mlff_0001

Click a button to download the file. The Output files are those produced when the job is run.

Files generated with release version: 2025-3

Input file: opt-mlff-0001.in
Output files

Note: Periodic boundary condition (PBC) cell vectors are taken from the input .mae file in this example. Only atoms in the cell are optimized, not the cell vectors themselves.

Example input file (opt-mlff-0002.in):

MAEFILE: opt-mlff-0002.mae
&gen
igeopt=1
mlff=Organic_MPNICE
mlff_use_pbc=1
&
entry_name: NPB
&zmat
N 4.830000 1.441000 2.320000    
N 8.716883 -14.677671 4.517000  
C 5.335000 2.572000 1.642000    
C 6.285000 3.385000 2.241000    
C 6.759000 4.506000 1.588000    
C 6.321000 4.884000 0.331000    
C 5.374000 4.054000 -0.244000   
C 4.882000 2.926000 0.389000    
C 5.577000 0.774000 3.309000    
C 4.985000 0.368000 4.481000    
C 5.739000 -0.244000 5.451000   
C 7.083000 -0.431000 5.282000   
C 7.673000 -0.050000 4.114000   
C 6.914000 0.515000 3.120000    
C 3.574000 0.873000 1.945000    
C 2.393000 1.598000 2.147000    
C 2.370000 2.888000 2.724000    
C 1.187000 3.532000 2.919000    
C -0.024000 2.949000 2.551000   
C -0.027000 1.733000 1.994000   
C 1.155000 0.987000 1.788000    
C 1.161000 -0.329000 1.247000   
C 2.327000 -1.000000 1.078000   
C 3.536000 -0.393000 1.421000   
C 8.798883 -13.479671 5.250000  
C 9.185883 -13.454671 6.569000  
C 9.282883 -12.257671 7.241000  
C 8.974883 -11.031671 6.678000  
C 8.600883 -11.082671 5.344000  
C 8.521883 -12.263671 4.652000  
C 7.885883 -14.796671 3.370000  
C 6.589883 -14.306671 3.394000  
C 5.826883 -14.348671 2.244000  
C 6.302883 -14.901671 1.081000  
C 7.576883 -15.414671 1.088000  
C 8.354883 -15.366671 2.216000  
C 9.440883 -15.828671 4.955000  
C 8.773883 -16.939671 5.381000  
C 9.460883 -18.073671 5.829000  
C 10.805883 -18.083671 5.859000 
C 11.542883 -16.961671 5.421000 
C 12.954883 -16.969671 5.433000 
C 13.635883 -15.891671 4.978000 
C 12.970883 -14.772671 4.493000 
C 11.606883 -14.717671 4.469000 
C 10.860883 -15.820671 4.946000 
H 6.605000 3.196000 3.161000    
H 7.428000 5.041000 2.056000    
H 5.035000 4.244000 -1.071000   
H 4.183000 2.367000 -0.083000   
H 4.063000 0.564000 4.648000    
H 5.313000 -0.382000 6.259000   
H 7.629000 -0.847000 5.958000   
H 8.625000 -0.287000 4.011000   
H 7.301000 0.811000 2.331000    
H 3.216000 3.287000 3.024000    
H 1.210000 4.462000 3.267000    
H -0.883000 3.399000 2.620000   
H -0.760000 1.141000 1.654000   
H 0.290000 -0.796000 1.032000   
H 2.285000 -1.936000 0.737000   
H 4.444000 -0.933000 1.328000   
H 9.368883 -14.251671 7.045000  
H 9.506883 -12.286671 8.102000  
H 8.351883 -10.252671 4.906000  
H 8.269883 -12.278671 3.775000  
H 6.253883 -13.883671 4.174000  
H 4.923883 -13.978671 2.218000  
H 5.665883 -14.940671 0.241000  
H 7.880883 -15.880671 0.318000  
H 9.252883 -15.723671 2.183000  
H 7.784883 -16.922671 5.334000  
H 8.929883 -18.846671 6.056000  
H 11.352883 -18.934671 6.120000 
H 13.373883 -17.808671 5.851000 
H 14.643883 -15.965671 5.023000 
H 13.454883 -14.026671 4.139000 
H 11.113883 -13.928671 4.111000 
N 8.315059 9.552835 -2.320000   
N 9.319129 -6.115410 9.575970   
C 7.810059 8.421835 -1.642000    
C 6.860059 7.608835 -2.241000    
C 6.386059 6.487835 -1.588000    
C 6.824059 6.109835 -0.331000    
C 7.771059 6.939835 0.244000     
C 8.263059 8.067835 -0.389000    
C 7.568059 10.219835 -3.309000   
C 8.160059 10.625835 -4.481000  
C 7.406059 11.237835 -5.451000  
C 6.062059 11.424835 -5.282000  
C 5.472059 11.043835 -4.114000  
C 6.231059 10.478835 -3.120000  
C 9.571059 10.120835 -1.945000  
C 10.752059 9.395835 -2.147000  
C 10.775059 8.105835 -2.724000  
C 11.958059 7.461835 -2.919000  
C 13.169059 8.044835 -2.551000  
C 13.172059 9.260835 -1.994000  
C 11.990059 10.006835 -1.788000 
C  11.984059 11.322835 -1.247000
C  10.818059 11.993835 -1.078000
C  9.609059 11.386835 -1.421000 
C  9.237129 -7.313410 8.842970  
C  8.850129 -7.338410 7.523970  
C  8.753129 -8.535410 6.851970  
C  9.061129 -9.761410 7.414970  
C  9.435129 -9.710410 8.748970  
C  9.514129 -8.529410 9.440970  
C  10.150129 -5.996410 10.722970
C  11.446129 -6.486410 10.698970
C  12.209129 -6.444410 11.848970
C  11.733129 -5.891410 13.011970
C  10.459129 -5.378410 13.004970
C  9.681129 -5.426410 11.876970 
C  8.595129 -4.964410 9.137970  
C  9.262129 -3.853410 8.711970  
C   8.575129 -2.719410 8.263970
C  7.230129 -2.709410 8.233970  
C  6.493129 -3.831410 8.671970  
C  5.081129 -3.823410 8.659970  
C  4.400129 -4.901410 9.114970  
C  5.065129 -6.020410 9.599970  
C 6.429129 -6.075410 9.623970   
C 7.175129 -4.972410 9.146970   
H 6.540059 7.797835 -3.161000   
H 5.717059 5.952835 -2.056000   
H 8.110059 6.749835 1.071000    
H 8.962059 8.626835 0.083000    
H 9.082059 10.429835 -4.648000  
H 7.832059 11.375835 -6.259000  
H 5.516059 11.840835 -5.958000  
H 4.520059 11.280835 -4.011000  
H 5.844059 10.182835 -2.331000  
H 9.929059 7.706835 -3.024000   
H 11.935059 6.531835 -3.267000  
H 14.028059 7.594835 -2.620000  
H 13.905059 9.852835 -1.654000  
H 12.855059 11.789835 -1.032000 
H 10.860059 12.929835 -0.737000 
H 8.701059 11.926835 -1.328000  
H 8.667129 -6.541410 7.047970   
H 8.529129 -8.506410 5.990970   
H 9.684129 -10.540410 9.186970  
H 9.766129 -8.514410 10.317970  
H 11.782129 -6.909410 9.918970  
H 13.112129 -6.814410 11.874970 
H 12.370129 -5.852410 13.851970 
H 10.155129 -4.912410 13.774970 
H 8.783129 -5.069410 11.909970  
H 10.251129 -3.870410 8.758970  
H 9.106129 -1.946410 8.036970   
H 6.683129 -1.858410 7.972970   
H 4.662129 -2.984410 8.241970   
H 3.392129 -4.827410 9.069970   
H 4.581129 -6.766410 9.953970   
H 6.922129 -6.864410 9.981970   
&

Example input structure file (opt-mlff-0002.mae):

{ 
 s_m_m2io_version
 :::
 2.0.0 
} 

f_m_ct { 
 s_m_title
 i_m_Source_File_Index
 i_pdb_PDB_CRYST1_z
 r_pdb_PDB_CRYST1_a
 r_pdb_PDB_CRYST1_alpha
 r_pdb_PDB_CRYST1_b
 r_pdb_PDB_CRYST1_beta
 r_pdb_PDB_CRYST1_c
 r_pdb_PDB_CRYST1_gamma
 s_pdb_PDB_CRYST1_Space_Group
 s_pdb_PDB_format_version
 i_m_ct_format
 :::
 NPB 
 1
 1
 10.308
 82.34
 11.354
 77.66
 14.478
 75.53
 "P -1" 
 3.0 
  2
 m_atom[156] { 
  # First column is atom index #
  i_m_mmod_type
  r_m_x_coord
  r_m_y_coord
  r_m_z_coord
  i_m_residue_number
  i_m_color
  s_m_pdb_residue_name
  s_m_pdb_atom_name
  i_m_atomic_number
  i_m_representation
  s_m_color_rgb
  s_m_atom_name
  b_matsci_ASU_Atom
  i_m_pdb_convert_problem
  i_pdb_PDB_serial
  r_m_pdb_occupancy
  :::
  1 26 4.830000 1.441000 2.320000 1 38 "LIG " " N  " 7 3 2E2EFF  N1  1 4 1 1
  2 26 8.716883 -14.677671 4.517000 2 38 "LIG " " N  " 7 3 2E2EFF  N2  1 4 2 1
  3 4 5.335000 2.572000 1.642000 1 24 "LIG " " C  " 6 3 808080  C3  1 4 3 1
  4 4 6.285000 3.385000 2.241000 1 24 "LIG " " C  " 6 3 808080  C4  1 4 4 1
  5 4 6.759000 4.506000 1.588000 1 24 "LIG " " C  " 6 3 808080  C5  1 4 5 1
  6 5 6.321000 4.884000 0.331000 1 24 "LIG " " C  " 6 3 808080  C6  1 4 6 1
  7 4 5.374000 4.054000 -0.244000 1 24 "LIG " " C  " 6 3 808080  C7  1 4 7 1
  8 4 4.882000 2.926000 0.389000 1 24 "LIG " " C  " 6 3 808080  C8  1 4 8 1
  9 4 5.577000 0.774000 3.309000 1 24 "LIG " " C  " 6 3 808080  C9  1 4 9 1
  10 4 4.985000 0.368000 4.481000 1 24 "LIG " " C  " 6 3 808080  C10  1 4 10 1
  11 4 5.739000 -0.244000 5.451000 1 24 "LIG " " C  " 6 3 808080  C11  1 4 11 1
  12 4 7.083000 -0.431000 5.282000 1 24 "LIG " " C  " 6 3 808080  C12  1 4 12 1
  13 4 7.673000 -0.050000 4.114000 1 24 "LIG " " C  " 6 3 808080  C13  1 4 13 1
  14 4 6.914000 0.515000 3.120000 1 24 "LIG " " C  " 6 3 808080  C14  1 4 14 1
  15 4 3.574000 0.873000 1.945000 1 24 "LIG " " C  " 6 3 808080  C15  1 4 15 1
  16 4 2.393000 1.598000 2.147000 1 24 "LIG " " C  " 6 3 808080  C16  1 4 16 1
  17 4 2.370000 2.888000 2.724000 1 24 "LIG " " C  " 6 3 808080  C17  1 4 17 1
  18 4 1.187000 3.532000 2.919000 1 24 "LIG " " C  " 6 3 808080  C18  1 4 18 1
  19 4 -0.024000 2.949000 2.551000 1 24 "LIG " " C  " 6 3 808080  C19  1 4 19 1
  20 4 -0.027000 1.733000 1.994000 1 24 "LIG " " C  " 6 3 808080  C20  1 4 20 1
  21 4 1.155000 0.987000 1.788000 1 24 "LIG " " C  " 6 3 808080  C21  1 4 21 1
  22 4 1.161000 -0.329000 1.247000 1 24 "LIG " " C  " 6 3 808080  C22  1 4 22 1
  23 4 2.327000 -1.000000 1.078000 1 24 "LIG " " C  " 6 3 808080  C23  1 4 23 1
  24 4 3.536000 -0.393000 1.421000 1 24 "LIG " " C  " 6 3 808080  C24  1 4 24 1
  25 4 8.798883 -13.479671 5.250000 2 24 "LIG " " C  " 6 3 808080  C25  1 4 25 1
  26 4 9.185883 -13.454671 6.569000 2 24 "LIG " " C  " 6 3 808080  C26  1 4 26 1
  27 4 9.282883 -12.257671 7.241000 2 24 "LIG " " C  " 6 3 808080  C27  1 4 27 1
  28 5 8.974883 -11.031671 6.678000 2 24 "LIG " " C  " 6 3 808080  C28  1 4 28 1
  29 4 8.600883 -11.082671 5.344000 2 24 "LIG " " C  " 6 3 808080  C29  1 4 29 1
  30 4 8.521883 -12.263671 4.652000 2 24 "LIG " " C  " 6 3 808080  C30  1 4 30 1
  31 4 7.885883 -14.796671 3.370000 2 24 "LIG " " C  " 6 3 808080  C31  1 4 31 1
  32 4 6.589883 -14.306671 3.394000 2 24 "LIG " " C  " 6 3 808080  C32  1 4 32 1
  33 4 5.826883 -14.348671 2.244000 2 24 "LIG " " C  " 6 3 808080  C33  1 4 33 1
  34 4 6.302883 -14.901671 1.081000 2 24 "LIG " " C  " 6 3 808080  C34  1 4 34 1
  35 4 7.576883 -15.414671 1.088000 2 24 "LIG " " C  " 6 3 808080  C35  1 4 35 1
  36 4 8.354883 -15.366671 2.216000 2 24 "LIG " " C  " 6 3 808080  C36  1 4 36 1
  37 4 9.440883 -15.828671 4.955000 2 24 "LIG " " C  " 6 3 808080  C37  1 4 37 1
  38 4 8.773883 -16.939671 5.381000 2 24 "LIG " " C  " 6 3 808080  C38  1 4 38 1
  39 4 9.460883 -18.073671 5.829000 2 24 "LIG " " C  " 6 3 808080  C39  1 4 39 1
  40 4 10.805883 -18.083671 5.859000 2 24 "LIG " " C  " 6 3 808080  C40  1 4 40 1
  41 4 11.542883 -16.961671 5.421000 2 24 "LIG " " C  " 6 3 808080  C41  1 4 41 1
  42 4 12.954883 -16.969671 5.433000 2 24 "LIG " " C  " 6 3 808080  C42  1 4 42 1
  43 4 13.635883 -15.891671 4.978000 2 24 "LIG " " C  " 6 3 808080  C43  1 4 43 1
  44 4 12.970883 -14.772671 4.493000 2 24 "LIG " " C  " 6 3 808080  C44  1 4 44 1
  45 4 11.606883 -14.717671 4.469000 2 24 "LIG " " C  " 6 3 808080  C45  1 4 45 1
  46 4 10.860883 -15.820671 4.946000 2 24 "LIG " " C  " 6 3 808080  C46  1 4 46 1
  47 41 6.605000 3.196000 3.161000 1 21 "LIG " " H  " 1 3 FFFFFF  H47  1 4 47 1
  48 41 7.428000 5.041000 2.056000 1 21 "LIG " " H  " 1 3 FFFFFF  H48  1 4 48 1
  49 41 5.035000 4.244000 -1.071000 1 21 "LIG " " H  " 1 3 FFFFFF  H49  1 4 49 1
  50 41 4.183000 2.367000 -0.083000 1 21 "LIG " " H  " 1 3 FFFFFF  H50  1 4 50 1
  51 41 4.063000 0.564000 4.648000 1 21 "LIG " " H  " 1 3 FFFFFF  H51  1 4 51 1
  52 41 5.313000 -0.382000 6.259000 1 21 "LIG " " H  " 1 3 FFFFFF  H52  1 4 52 1
  53 41 7.629000 -0.847000 5.958000 1 21 "LIG " " H  " 1 3 FFFFFF  H53  1 4 53 1
  54 41 8.625000 -0.287000 4.011000 1 21 "LIG " " H  " 1 3 FFFFFF  H54  1 4 54 1
  55 41 7.301000 0.811000 2.331000 1 21 "LIG " " H  " 1 3 FFFFFF  H55  1 4 55 1
  56 41 3.216000 3.287000 3.024000 1 21 "LIG " " H  " 1 3 FFFFFF  H56  1 4 56 1
  57 41 1.210000 4.462000 3.267000 1 21 "LIG " " H  " 1 3 FFFFFF  H57  1 4 57 1
  58 41 -0.883000 3.399000 2.620000 1 21 "LIG " " H  " 1 3 FFFFFF  H58  1 4 58 1
  59 41 -0.760000 1.141000 1.654000 1 21 "LIG " " H  " 1 3 FFFFFF  H59  1 4 59 1
  60 41 0.290000 -0.796000 1.032000 1 21 "LIG " " H  " 1 3 FFFFFF  H60  1 4 60 1
  61 41 2.285000 -1.936000 0.737000 1 21 "LIG " " H  " 1 3 FFFFFF  H61  1 4 61 1
  62 41 4.444000 -0.933000 1.328000 1 21 "LIG " " H  " 1 3 FFFFFF  H62  1 4 62 1
  63 41 9.368883 -14.251671 7.045000 2 21 "LIG " " H  " 1 3 FFFFFF  H63  1 4 63 1
  64 41 9.506883 -12.286671 8.102000 2 21 "LIG " " H  " 1 3 FFFFFF  H64  1 4 64 1
  65 41 8.351883 -10.252671 4.906000 2 21 "LIG " " H  " 1 3 FFFFFF  H65  1 4 65 1
  66 41 8.269883 -12.278671 3.775000 2 21 "LIG " " H  " 1 3 FFFFFF  H66  1 4 66 1
  67 41 6.253883 -13.883671 4.174000 2 21 "LIG " " H  " 1 3 FFFFFF  H67  1 4 67 1
  68 41 4.923883 -13.978671 2.218000 2 21 "LIG " " H  " 1 3 FFFFFF  H68  1 4 68 1
  69 41 5.665883 -14.940671 0.241000 2 21 "LIG " " H  " 1 3 FFFFFF  H69  1 4 69 1
  70 41 7.880883 -15.880671 0.318000 2 21 "LIG " " H  " 1 3 FFFFFF  H70  1 4 70 1
  71 41 9.252883 -15.723671 2.183000 2 21 "LIG " " H  " 1 3 FFFFFF  H71  1 4 71 1
  72 41 7.784883 -16.922671 5.334000 2 21 "LIG " " H  " 1 3 FFFFFF  H72  1 4 72 1
  73 41 8.929883 -18.846671 6.056000 2 21 "LIG " " H  " 1 3 FFFFFF  H73  1 4 73 1
  74 41 11.352883 -18.934671 6.120000 2 21 "LIG " " H  " 1 3 FFFFFF  H74  1 4 74 1
  75 41 13.373883 -17.808671 5.851000 2 21 "LIG " " H  " 1 3 FFFFFF  H75  1 4 75 1
  76 41 14.643883 -15.965671 5.023000 2 21 "LIG " " H  " 1 3 FFFFFF  H76  1 4 76 1
  77 41 13.454883 -14.026671 4.139000 2 21 "LIG " " H  " 1 3 FFFFFF  H77  1 4 77 1
  78 41 11.113883 -13.928671 4.111000 2 21 "LIG " " H  " 1 3 FFFFFF  H78  1 4 78 1
  79 26 8.315059 9.552835 -2.320000 1 38 "LIG " " N  " 7 3 2E2EFF  N1  0 4 1 1
  80 26 9.319129 -6.115410 9.575970 2 38 "LIG " " N  " 7 3 2E2EFF  N2  0 4 2 1
  81 4 7.810059 8.421835 -1.642000 1 24 "LIG " " C  " 6 3 808080  C3  0 4 3 1
  82 4 6.860059 7.608835 -2.241000 1 24 "LIG " " C  " 6 3 808080  C4  0 4 4 1
  83 4 6.386059 6.487835 -1.588000 1 24 "LIG " " C  " 6 3 808080  C5  0 4 5 1
  84 5 6.824059 6.109835 -0.331000 1 24 "LIG " " C  " 6 3 808080  C6  0 4 6 1
  85 4 7.771059 6.939835 0.244000 1 24 "LIG " " C  " 6 3 808080  C7  0 4 7 1
  86 4 8.263059 8.067835 -0.389000 1 24 "LIG " " C  " 6 3 808080  C8  0 4 8 1
  87 4 7.568059 10.219835 -3.309000 1 24 "LIG " " C  " 6 3 808080  C9  0 4 9 1
  88 4 8.160059 10.625835 -4.481000 1 24 "LIG " " C  " 6 3 808080  C10  0 4 10 1
  89 4 7.406059 11.237835 -5.451000 1 24 "LIG " " C  " 6 3 808080  C11  0 4 11 1
  90 4 6.062059 11.424835 -5.282000 1 24 "LIG " " C  " 6 3 808080  C12  0 4 12 1
  91 4 5.472059 11.043835 -4.114000 1 24 "LIG " " C  " 6 3 808080  C13  0 4 13 1
  92 4 6.231059 10.478835 -3.120000 1 24 "LIG " " C  " 6 3 808080  C14  0 4 14 1
  93 4 9.571059 10.120835 -1.945000 1 24 "LIG " " C  " 6 3 808080  C15  0 4 15 1
  94 4 10.752059 9.395835 -2.147000 1 24 "LIG " " C  " 6 3 808080  C16  0 4 16 1
  95 4 10.775059 8.105835 -2.724000 1 24 "LIG " " C  " 6 3 808080  C17  0 4 17 1
  96 4 11.958059 7.461835 -2.919000 1 24 "LIG " " C  " 6 3 808080  C18  0 4 18 1
  97 4 13.169059 8.044835 -2.551000 1 24 "LIG " " C  " 6 3 808080  C19  0 4 19 1
  98 4 13.172059 9.260835 -1.994000 1 24 "LIG " " C  " 6 3 808080  C20  0 4 20 1
  99 4 11.990059 10.006835 -1.788000 1 24 "LIG " " C  " 6 3 808080  C21  0 4 21 1
  100 4 11.984059 11.322835 -1.247000 1 24 "LIG " " C  " 6 3 808080  C22  0 4 22 1
  101 4 10.818059 11.993835 -1.078000 1 24 "LIG " " C  " 6 3 808080  C23  0 4 23 1
  102 4 9.609059 11.386835 -1.421000 1 24 "LIG " " C  " 6 3 808080  C24  0 4 24 1
  103 4 9.237129 -7.313410 8.842970 2 24 "LIG " " C  " 6 3 808080  C25  0 4 25 1
  104 4 8.850129 -7.338410 7.523970 2 24 "LIG " " C  " 6 3 808080  C26  0 4 26 1
  105 4 8.753129 -8.535410 6.851970 2 24 "LIG " " C  " 6 3 808080  C27  0 4 27 1
  106 5 9.061129 -9.761410 7.414970 2 24 "LIG " " C  " 6 3 808080  C28  0 4 28 1
  107 4 9.435129 -9.710410 8.748970 2 24 "LIG " " C  " 6 3 808080  C29  0 4 29 1
  108 4 9.514129 -8.529410 9.440970 2 24 "LIG " " C  " 6 3 808080  C30  0 4 30 1
  109 4 10.150129 -5.996410 10.722970 2 24 "LIG " " C  " 6 3 808080  C31  0 4 31 1
  110 4 11.446129 -6.486410 10.698970 2 24 "LIG " " C  " 6 3 808080  C32  0 4 32 1
  111 4 12.209129 -6.444410 11.848970 2 24 "LIG " " C  " 6 3 808080  C33  0 4 33 1
  112 4 11.733129 -5.891410 13.011970 2 24 "LIG " " C  " 6 3 808080  C34  0 4 34 1
  113 4 10.459129 -5.378410 13.004970 2 24 "LIG " " C  " 6 3 808080  C35  0 4 35 1
  114 4 9.681129 -5.426410 11.876970 2 24 "LIG " " C  " 6 3 808080  C36  0 4 36 1
  115 4 8.595129 -4.964410 9.137970 2 24 "LIG " " C  " 6 3 808080  C37  0 4 37 1
  116 4 9.262129 -3.853410 8.711970 2 24 "LIG " " C  " 6 3 808080  C38  0 4 38 1
  117 4 8.575129 -2.719410 8.263970 2 24 "LIG " " C  " 6 3 808080  C39  0 4 39 1
  118 4 7.230129 -2.709410 8.233970 2 24 "LIG " " C  " 6 3 808080  C40  0 4 40 1
  119 4 6.493129 -3.831410 8.671970 2 24 "LIG " " C  " 6 3 808080  C41  0 4 41 1
  120 4 5.081129 -3.823410 8.659970 2 24 "LIG " " C  " 6 3 808080  C42  0 4 42 1
  121 4 4.400129 -4.901410 9.114970 2 24 "LIG " " C  " 6 3 808080  C43  0 4 43 1
  122 4 5.065129 -6.020410 9.599970 2 24 "LIG " " C  " 6 3 808080  C44  0 4 44 1
  123 4 6.429129 -6.075410 9.623970 2 24 "LIG " " C  " 6 3 808080  C45  0 4 45 1
  124 4 7.175129 -4.972410 9.146970 2 24 "LIG " " C  " 6 3 808080  C46  0 4 46 1
  125 41 6.540059 7.797835 -3.161000 1 21 "LIG " " H  " 1 3 FFFFFF  H47  0 4 47 1
  126 41 5.717059 5.952835 -2.056000 1 21 "LIG " " H  " 1 3 FFFFFF  H48  0 4 48 1
  127 41 8.110059 6.749835 1.071000 1 21 "LIG " " H  " 1 3 FFFFFF  H49  0 4 49 1
  128 41 8.962059 8.626835 0.083000 1 21 "LIG " " H  " 1 3 FFFFFF  H50  0 4 50 1
  129 41 9.082059 10.429835 -4.648000 1 21 "LIG " " H  " 1 3 FFFFFF  H51  0 4 51 1
  130 41 7.832059 11.375835 -6.259000 1 21 "LIG " " H  " 1 3 FFFFFF  H52  0 4 52 1
  131 41 5.516059 11.840835 -5.958000 1 21 "LIG " " H  " 1 3 FFFFFF  H53  0 4 53 1
  132 41 4.520059 11.280835 -4.011000 1 21 "LIG " " H  " 1 3 FFFFFF  H54  0 4 54 1
  133 41 5.844059 10.182835 -2.331000 1 21 "LIG " " H  " 1 3 FFFFFF  H55  0 4 55 1
  134 41 9.929059 7.706835 -3.024000 1 21 "LIG " " H  " 1 3 FFFFFF  H56  0 4 56 1
  135 41 11.935059 6.531835 -3.267000 1 21 "LIG " " H  " 1 3 FFFFFF  H57  0 4 57 1
  136 41 14.028059 7.594835 -2.620000 1 21 "LIG " " H  " 1 3 FFFFFF  H58  0 4 58 1
  137 41 13.905059 9.852835 -1.654000 1 21 "LIG " " H  " 1 3 FFFFFF  H59  0 4 59 1
  138 41 12.855059 11.789835 -1.032000 1 21 "LIG " " H  " 1 3 FFFFFF  H60  0 4 60 1
  139 41 10.860059 12.929835 -0.737000 1 21 "LIG " " H  " 1 3 FFFFFF  H61  0 4 61 1
  140 41 8.701059 11.926835 -1.328000 1 21 "LIG " " H  " 1 3 FFFFFF  H62  0 4 62 1
  141 41 8.667129 -6.541410 7.047970 2 21 "LIG " " H  " 1 3 FFFFFF  H63  0 4 63 1
  142 41 8.529129 -8.506410 5.990970 2 21 "LIG " " H  " 1 3 FFFFFF  H64  0 4 64 1
  143 41 9.684129 -10.540410 9.186970 2 21 "LIG " " H  " 1 3 FFFFFF  H65  0 4 65 1
  144 41 9.766129 -8.514410 10.317970 2 21 "LIG " " H  " 1 3 FFFFFF  H66  0 4 66 1
  145 41 11.782129 -6.909410 9.918970 2 21 "LIG " " H  " 1 3 FFFFFF  H67  0 4 67 1
  146 41 13.112129 -6.814410 11.874970 2 21 "LIG " " H  " 1 3 FFFFFF  H68  0 4 68 1
  147 41 12.370129 -5.852410 13.851970 2 21 "LIG " " H  " 1 3 FFFFFF  H69  0 4 69 1
  148 41 10.155129 -4.912410 13.774970 2 21 "LIG " " H  " 1 3 FFFFFF  H70  0 4 70 1
  149 41 8.783129 -5.069410 11.909970 2 21 "LIG " " H  " 1 3 FFFFFF  H71  0 4 71 1
  150 41 10.251129 -3.870410 8.758970 2 21 "LIG " " H  " 1 3 FFFFFF  H72  0 4 72 1
  151 41 9.106129 -1.946410 8.036970 2 21 "LIG " " H  " 1 3 FFFFFF  H73  0 4 73 1
  152 41 6.683129 -1.858410 7.972970 2 21 "LIG " " H  " 1 3 FFFFFF  H74  0 4 74 1
  153 41 4.662129 -2.984410 8.241970 2 21 "LIG " " H  " 1 3 FFFFFF  H75  0 4 75 1
  154 41 3.392129 -4.827410 9.069970 2 21 "LIG " " H  " 1 3 FFFFFF  H76  0 4 76 1
  155 41 4.581129 -6.766410 9.953970 2 21 "LIG " " H  " 1 3 FFFFFF  H77  0 4 77 1
  156 41 6.922129 -6.864410 9.981970 2 21 "LIG " " H  " 1 3 FFFFFF  H78  0 4 78 1
  :::
 } 
 m_bond[170] { 
  # First column is bond index #
  i_m_from
  i_m_to
  i_m_order
  i_m_from_rep
  i_m_to_rep
  :::
  1 1 9 1 3 3
  2 1 3 1 3 3
  3 1 15 1 3 3
  4 2 25 1 3 3
  5 2 31 1 3 3
  6 2 37 1 3 3
  7 3 8 1 3 3
  8 3 4 1 3 3
  9 4 47 1 3 3
  10 4 5 1 3 3
  11 5 48 1 3 3
  12 5 6 1 3 3
  13 6 7 1 3 3
  14 6 84 1 3 3
  15 7 49 1 3 3
  16 7 8 1 3 3
  17 8 50 1 3 3
  18 9 10 1 3 3
  19 9 14 1 3 3
  20 10 51 1 3 3
  21 10 11 1 3 3
  22 11 52 1 3 3
  23 11 12 1 3 3
  24 12 53 1 3 3
  25 12 13 1 3 3
  26 13 54 1 3 3
  27 13 14 1 3 3
  28 14 55 1 3 3
  29 15 24 1 3 3
  30 15 16 1 3 3
  31 16 17 1 3 3
  32 16 21 1 3 3
  33 17 56 1 3 3
  34 17 18 1 3 3
  35 18 57 1 3 3
  36 18 19 1 3 3
  37 19 58 1 3 3
  38 19 20 1 3 3
  39 20 59 1 3 3
  40 20 21 1 3 3
  41 21 22 1 3 3
  42 22 60 1 3 3
  43 22 23 1 3 3
  44 23 61 1 3 3
  45 23 24 1 3 3
  46 24 62 1 3 3
  47 25 26 1 3 3
  48 25 30 1 3 3
  49 26 63 1 3 3
  50 26 27 1 3 3
  51 27 64 1 3 3
  52 27 28 1 3 3
  53 28 29 1 3 3
  54 28 106 1 3 3
  55 29 65 1 3 3
  56 29 30 1 3 3
  57 30 66 1 3 3
  58 31 36 1 3 3
  59 31 32 1 3 3
  60 32 67 1 3 3
  61 32 33 1 3 3
  62 33 68 1 3 3
  63 33 34 1 3 3
  64 34 69 1 3 3
  65 34 35 1 3 3
  66 35 70 1 3 3
  67 35 36 1 3 3
  68 36 71 1 3 3
  69 37 38 1 3 3
  70 37 46 1 3 3
  71 38 72 1 3 3
  72 38 39 1 3 3
  73 39 73 1 3 3
  74 39 40 1 3 3
  75 40 74 1 3 3
  76 40 41 1 3 3
  77 41 46 1 3 3
  78 41 42 1 3 3
  79 42 75 1 3 3
  80 42 43 1 3 3
  81 43 76 1 3 3
  82 43 44 1 3 3
  83 44 77 1 3 3
  84 44 45 1 3 3
  85 45 78 1 3 3
  86 45 46 1 3 3
  87 79 87 1 3 3
  88 79 81 1 3 3
  89 79 93 1 3 3
  90 80 103 1 3 3
  91 80 109 1 3 3
  92 80 115 1 3 3
  93 81 86 1 3 3
  94 81 82 1 3 3
  95 82 125 1 3 3
  96 82 83 1 3 3
  97 83 126 1 3 3
  98 83 84 1 3 3
  99 84 85 1 3 3
  100 85 127 1 3 3
  101 85 86 1 3 3
  102 86 128 1 3 3
  103 87 88 1 3 3
  104 87 92 1 3 3
  105 88 129 1 3 3
  106 88 89 1 3 3
  107 89 130 1 3 3
  108 89 90 1 3 3
  109 90 131 1 3 3
  110 90 91 1 3 3
  111 91 132 1 3 3
  112 91 92 1 3 3
  113 92 133 1 3 3
  114 93 102 1 3 3
  115 93 94 1 3 3
  116 94 95 1 3 3
  117 94 99 1 3 3
  118 95 134 1 3 3
  119 95 96 1 3 3
  120 96 135 1 3 3
  121 96 97 1 3 3
  122 97 136 1 3 3
  123 97 98 1 3 3
  124 98 137 1 3 3
  125 98 99 1 3 3
  126 99 100 1 3 3
  127 100 138 1 3 3
  128 100 101 1 3 3
  129 101 139 1 3 3
  130 101 102 1 3 3
  131 102 140 1 3 3
  132 103 104 1 3 3
  133 103 108 1 3 3
  134 104 141 1 3 3
  135 104 105 1 3 3
  136 105 142 1 3 3
  137 105 106 1 3 3
  138 106 107 1 3 3
  139 107 143 1 3 3
  140 107 108 1 3 3
  141 108 144 1 3 3
  142 109 114 1 3 3
  143 109 110 1 3 3
  144 110 145 1 3 3
  145 110 111 1 3 3
  146 111 146 1 3 3
  147 111 112 1 3 3
  148 112 147 1 3 3
  149 112 113 1 3 3
  150 113 148 1 3 3
  151 113 114 1 3 3
  152 114 149 1 3 3
  153 115 116 1 3 3
  154 115 124 1 3 3
  155 116 150 1 3 3
  156 116 117 1 3 3
  157 117 151 1 3 3
  158 117 118 1 3 3
  159 118 152 1 3 3
  160 118 119 1 3 3
  161 119 124 1 3 3
  162 119 120 1 3 3
  163 120 153 1 3 3
  164 120 121 1 3 3
  165 121 154 1 3 3
  166 121 122 1 3 3
  167 122 155 1 3 3
  168 122 123 1 3 3
  169 123 156 1 3 3
  170 123 124 1 3 3
  :::
 } 
}

To submit the job from the command line, download the input files (below) and enter the following command:

$SCHRODINGER/jaguar run opt-mlff-0002.in -jobname=opt_mlff_0002

Click a button to download the file. The Output files are those produced when the job is run.

Files generated with release version: 2025-3

Input file: opt-mlff-0002.in
Input structure: opt-mlff-0002.mae
Output files

Note: With MPNICE, all frequencies calculations are done numerically with finite-difference of gradients.

Example input file (opt_freq-mlff-0001.in):

&gen
igeopt=1
ifreq=1
mlff=Organic_MPNICE
&
&zmat
C1     -1.5933590000000  -1.0264000000000  -2.1954570000000
C2     -0.5656280000000  -0.4807620000000  -1.2027750000000
H3     -1.5602110000000  -0.4934300000000  -3.1469390000000
H4     -2.6061140000000  -0.9442130000000  -1.7994750000000
H5     -1.4133670000000  -2.0815530000000  -2.4040480000000
H6     -0.5883360000000  -1.0257360000000  -0.2566760000000
N7      0.7496070000000  -0.5200290000000  -1.7798490000000
O8     -0.7722320000000   0.8823370000000  -0.9690390000000
H9     -1.5254740000000   1.1673140000000  -1.4657350000000
H10     1.3540870000000   0.0547150000000  -1.2090720000000
H11     1.1215960000000  -1.4577370000000  -1.7356190000000
&

To submit the job from the command line, download the input file (below) and enter the following command:

$SCHRODINGER/jaguar run opt_freq-mlff-0001.in -jobname=opt_freq_mlff_0001

Click a button to download the file. The Output files are those produced when the job is run.

Files generated with release version: 2025-3

Input file: opt_freq-mlff-0001.in
Output files