GauOpen: Interfacing to Gaussian 16 (v2)

Introduction

This documentation covers version 2 of the GauOpen interfacing facility (included with the Gaussian 16 product). See “Release History” for information about changes from earlier versions.

There are a variety of circumstances where it is useful to run one or more calculations in Gaussian as part of a larger task, with data passed between Gaussian and the other part(s) of the task:

Scripting to automate running multiple, related Gaussian jobs. This is typically done with shell scripts or programs in scripting languages such as Python and Perl. Some of the tools provided here for more closely integrated computations are also useful for this purpose.
Post-processing of Gaussian calculation results. In the past, the formatted checkpoint file (.fchk) has been the standard method to communicate results for this purpose. It is well suited to analysis tasks such as visualization, but is less suitable for numerically intensive follow-on calculations for reasons discussed below. Wavefunction (.wfn) files provide some additional information for these purposes but share some of the limitations of .fchk files.
Computations in other programs using intermediate data generated by Gaussian. This strategy avoids the need to program features in the other program which would duplicate functionality already in Gaussian. Typical uses fall in three main categories:
- Running production calculations combining Gaussian results with those of an independent program. These programs would typically be implemented in a compiled language such as Fortran or C. For example, SCF methods such as Valence Bond methods or unusual MCSCF methods can use one- and two-electron integrals computed by Gaussian. Similarly, post-SCF methods can use the required integrals over molecular orbitals produced by Gaussian.
- Gaussian’s infrastructure can also incorporate results from external programs. For example, geometry optimizations and ONIOM calculations can be done in Gaussian using energies and forces provided by an external program (e.g., computed using a theoretical method not available in Gaussian).
- Prototyping new models or methods, implemented in either a compiled language or an interpreted one such as Python. It can be convenient to have all the quantities computed by Gaussian available so that only the unique aspects of the new model need to be implemented and debugged.
- Classroom exercises, which created using interpreted languages such as Python or MatLab, so that the exercise can focus on a specific issue without having to provide code for unrelated parts (e.g., coding a simple SCF algorithm without having to evaluate integrals).

There are several methods available to facilitate this type of communication, with data flowing to Gaussian from another source, from Gaussian to another program, or both. The process can be controlled with Gaussian, by a script or by another program. In general, data interchange happens via a text file known as the matrix element file. Its structure is designed to be very general. Some interface routines are provided; they are implemented with open source software and hence are useful for communication between user programs and other quantum chemistry packages as well.

The matrix element file is the recommended tool for communicating intermediate results with external programs since all quantities are included to full precision. The formatted checkpoint file remains a simpler and machine-independent option for visualization, post-processing and other cases where a moderate number of significant figures is adequate or having a plain text file is desirable.

Description

In the past, some people have used functionality from Gaussian by linking the executables for their programs with Gaussian’s libraries, or by having their code called within a Gaussian link. However, this is problematic in many ways. It requires having Gaussian source code, that the user compile their own code with the same compiler and options as Gaussian, and that the user understand the internal data structures and calling conventions within Gaussian. It made the resulting code fragile in that internal changes in future versions of Gaussian, transparent to ordinary users, could break the user’s code. In addition, it created unnecessary complications with respect to code ownership and intellectual property.

Goals for a General Interface

Our goals for a general interface are to facilitate all of the above uses in clean and maintainable ways. It should:

Allow communication between other programs or scripts and standard Gaussian binaries without requiring recompilation, modification of Gaussian, or access to Gaussian source code.
Be as simple for the user as possible, in particular by providing an interface which does not require knowledge of Gaussian’s internal data structures or algorithms, and requiring as little knowledge of the internal structure of interface files as possible.
Be self-defining and upward compatible, so that new types of data and new functionality can be added without breaking user code which worked with a previous version of the interface.
Facilitate the use of Gaussian as either the controlling or the subordinate program.
Be as non-Gaussian-centric as possible, to allow code that uses the Gaussian interface to also use other quantum chemistry codes which provide the same interface.

Previously, we have provided the formatted checkpoint file as an interface mechanism, particularly for post-processing of results from Gaussian. This file is still supported and available. It is self-defining and extensible. Being an ordinary text file gives it a relatively simple format to process. However, while this design is suitable for post-processing results from Gaussian, especially for visualization, it is not adequate as a general interface for two reasons. First, the limited precision with which values are stored is not sufficient for intermediate data such as integrals. Second, reading and writing the file is expensive when large amounts of data are involved because of the conversion to and from text form. In addition, since the file was intended for post-processing and for moving data between Gaussian running on different types of hardware, it mirrors many of the internal Gaussian data structures.

Structure of the General Interface

There are three basic components of the GauOpen interface:

A binary data file which is self-defining but reasonably compact, and which attempts to store standard data in simple forms rather than using Gaussian’s internal data structures. These forms are supported in either Fortran unformatted form, which is useful for interfacing to programs in Fortran or Python, and as raw binary data, which is suitable for use in C, C++, and Perl programs. Data is organized in the same way in either type of file. Details of the file structure can be found in Matrix Element File. The formchk and unfchk utilities can convert between Gaussian checkpoint files and either type of binary interface file.
Functionality within Gaussian to use such binary data files as input or output for complete Gaussian jobs and as input/output between Gaussian and external programs being run from within Gaussian. A subordinate program is connected to Gaussian via the External interface. Such a program can be used:
- In lieu of a Gaussian SCF link.
- As a post-SCF step using orbitals generated within Gaussian.
- To compute derivatives for use in optimizations and frequency calculations controlled by Gaussian.
- To perform one or more of the sub-calculations within an ONIOM model.
Gaussian can also be run as a subordinate program, taking most or all of its input from a data file provided by the controlling program, and producing a new data file containing the results from Gaussian.
Libraries and scripts which provide easy-to-use interfaces for reading and writing these file. They are open source and hence can be easily incorporated in user programs.

The interface will continue to evolve as additional capabilities are required. The quantities which are currently available in the data file include the most common quantities used in SCF and post-SCF calculations, such as the location and identities of atoms, basis set, one and two electron integrals over atomic orbitals, molecular orbital coefficients, and two electron integrals over molecular orbitals.

About the Interface Libraries and Scripts

The open source interface libraries and scripts have reached varying degrees of maturity depending on their extent of use so far:

The Fortran interface routines (in qcmatrix.F and qcmatrixio.F) provide for convenient reading and writing data from the files with minimal knowledge of their structure. The Fortran interfaces have been tested with the PGI, Gnu and Intel Fortran compilers.
The Python modules import the Fortran interface via f2py but add higher-level functionality, including object interfaces for both the individual items in the file (atomic coordinates, operator matrices, etc. in QCOpMat.py) and for the entire file as an object (in QCMatEl.py). In addition to reading and writing the file, the file object also provides methods to transparently run Gaussian to generate additional data, so a Python user can request and consume results from Gaussian without any knowledge of Gaussian’s input or any knowledge of the structure of the interface file on disk. The actual data from the file are stored as NumPy arrays and hence are useful directly in NumPy and SciPy routines. The Python interface uses many features of Python3 and is not supported with Python2.
The Perl modules (OpMat.pm and MatEl.pm) provide transparent object interfaces to the data items and entire file in the same style as the Python modules, but do not include all of the higher level functionality.

Details of all the interfaces are in the comments in the source files.

The interface routines assume 4 byte integers in the data file. For the raw form of the file, a fixed integer size must be assumed because there is no reliable way to determine this when the file is read. Since both Perl and Python currently use 32-bit addressing and cannot handle arrays larger than 2 GB, this is not a limitation for these languages. Versions of the Fortran interface routines are built for both 4-byte and 8-byte integers (the latter have 8 appended to their filename).

There is not currently a separate C interface library; depending on the circumstances, C code can either read the raw binary files using the same logic as in the Perl modules, or can call the Fortran interface routines. Since the details of calling Fortran from C or C++ depend on the particular operating system and compilers, we have not attempted to standardize this.

Generating Interface Data Files in Gaussian

The binary matrix element file can be produced in three ways;

Using the formchk utility to convert the binary checkpoint file left after a Gaussian job.
Using an external script or program is to be run as part of the calculation in Gaussian via the External keyword.
Using the Output=MatrixElement or Output=RawMatrixElement keywords to cause a file to be generated at the end of the current Gaussian job step.

A formatted checkpoint file can similarly be produced in three ways:

Using the formchk utility to convert the binary checkpoint file left after a Gaussian job.
Generating it when an external script or program is to be run as part of the calculation in Gaussian (see External).
By using the -fchk switch on the g16 command line, which causes a formatted checkpoint file to be written or rewritten at each “interesting” point of a job step: for a new geometry during an optimization, the end of the job step, and the like.

Using Data Files as Input to Gaussian.

Either the formatted checkpoint file or the binary matrix element file can be used as input to Gaussian by converting it to a binary checkpoint file. This is done using the unfchk utility. You then specify the name of the generated binary checkpoint file with the %Chk or %OldChk Link 0 command to provide the file to the Gaussian job step.

In addition, a matrix element file can be specified as input using the %OldMatrixElement or %OldRawMatrixElement Link 0 commands. These take the data from the matrix element file and move it to the checkpoint file for the current job step, where it can be used to provide the geometry, initial wavefunction, etc.

Running Gaussian from within other programs.

There are at least two ways this can be accomplished:

The other program can generate an Gaussian input file. This input filspecifies that Gaussian take input from a data file and/or generate a data file containing its results. The controlling program can then run Gaussian in a subprocess using the UNIX system command, the fork/exec facility, or equivalent functionality.
The Python interface (QCMatEl.py) provides a matrix element class which includes methods which automatically run Gaussian and update a matrix element object with additonal data. This can be used directly by a Python program, or by a program in another language can create a subprocess running a simple Python script which in turn runs Gaussian.

Matrix Element File

The matrix element file is a simple unformatted file designed to exchange data, such as the overlap and core Hamiltonian matrix and two-electron integrals, in an extensible format. It can be written either as a Fortran unformatted file, suitable for processing by other Fortran programs, or as a raw binary fine without any flags or lengths for records, suitable for processing in C/C++/Perl/Python. This file format can be used as input to and/or output from a program run via the external interface (using the External keyword), or written as file by Gaussian for separate use by another program (using the Output=MatrixElement or Output=RawMatrixElement keywords). Various options to Output in combination with one of these will select various additional data within the file (e.g., the two-electron integrals over MOs). Finally, the data within any internal Gaussian file can be included within the matrix element file via the Output=Files option.

The structure of the unformatted matrix element is as follows. The initial section contains records relating to the molecular structure and other general job characteristics:

Record	Format and Description
1	Character64 LabFil, Integer IVers, Integer NLab, Character64 GVers
	A label for the file type, version number for the file format, the number of general data records which precede the matrix element data (including this record), and the version of Gaussian which wrote the file.
2	Character*64 Title, Integer NAtoms, Integer NBasis, NBsUse, ICharg, Multip, NE, Len12L, Len4L, IOpCl, ICGU
	The first 64 characters of the title section from the run which created the file, and the number of atoms and basis functions. NBsUse is the number of linearly independent basis functions. ICharg is the molecular charge, Multip the spin multiplicity (1=singlet, etc.), and NE is the number of electrons.
	Len12L is the number of bytes used for the integer labels for sparse 1D and 2D matrices, and Len4L is the number of bytes used for 4D matrices (2 electron integrals). Len12L and Len4L will be 4 if the file is written in raw mode (i.e., all integers will be I*4), for compatibility with other languages.
	IOpCl is the closed/open-shell flag, which set if the matrix element file is written after an initial guess or the SCF has completed (otherwise it is -1, meaning unspecified). ICGU encodes whether the calculation is complex and/or GHF in a simpler way than IOpCl. Its three-digit value is interpreted as klm, where k is 1 for the spin-aligned case and 2 for GHF; l is 1 for real and 2 for complex; and m is 1 for RHF/GHF and 2 for UHF (i.e., 1 vs. 2 spin blocks). When k=2, then NBasis is the number of spatial basis functions, but the operator matrices are over the spin orbital basis and hence have dimension k*NBasis. When the file is read back into Gaussian, IOpCl can be -1 to indicate that ICGU should be used to specify these parameters. If IOpCl≥0 and ICGU≥0, then they are checked for consistency.
3	Integer IAn(NAtoms)
	Atomic numbers, padded to an even number of integers if using I*4.
4	Integer IAtTyp(NAtoms)
	Atom type information. The main aspect of interest to other programs is that negative values indicate inactive atoms during an ONIOM model system calculation. By default, the file is written with inactive atoms omitted from all arrays and NAtoms set to the number of active atoms, but all atoms can optionally be included. It is padded to an even number of integers if using I*4.
5	Real*8 AtmChg(NAtoms)
	Nuclear charges; may be different from atomic numbers if ECPs were used.
6	Real*8 C(3,NAtoms)
	Cartesian nuclear coordinates in Bohr.
7	Integer IBfAtm(NBasis), IBfTyp(NBasis)
	IBfAtm is the map from basis functions to atoms. IBfTyp is a type flag for each basis function. Each is of the form lllmmm, where lll is the angular momentum and mmm is the component number. Negative values indicate pure functions, and positive values indicate Cartesian functions. Thus, Cartesian d functions are numbered 2001 through 2006, and pure d functions are -2001 through -2005.
8	Real*8 AtmWgt(NAtoms)
	Atomic weights.
9	NFC, NFV, ITran, IDum
	Window information for MO 2 electron integrals. The MOs include NFC frozen core orbitals and NFV frozen virtuals, so the MO 2 electron integrals will be over NBsUse–NFC–NFV orbitals. ITran=0 if no MO integrals were stored, ITran=4 if only MOs involving at least one occupied orbital were stored, or ITran=5 if a full transformation was done.
10 to NLab	Other scalar data about the calculation (if applicable).
	Record 10 is only present when NLab>9. It contains NLab-10 integers, each of which specifies the number of 32-bit words in the corresponding initial record (allowing programs to skip them when the file is stored without record marks/lengths). E.g., if NLab were to be 13, record 10 will contain 3 integers, specifying the lengths of the eleventh through thirteenth initial records. Currently, NLab’s maximum value is 11, and record 10 contains the single integer 16.
11	16 additional integers, of which only the first five are currently used:
	NShellAO:Number of contracted shells of AO basis functions, needed if shell data is provided. NPrimAO: Number of primitive AO shells. NShellDB: Number of contracted shells of density fitting functions, needed if fitting shell data is provided. NPrimDB: Number of primitive density fitting shells. NBTot: Total Number of bonds in connectivity data, if any.

In general, programs should read (or skip) NLab records at the beginning of the file in order to reach the matrix element data. Doing so will ensure that additional initial records added in subsequent versions of the matrix element file are handled properly.

These NLab records are followed by zero or more matrix sections, each of which has an initial record:

Character*64 Label, Integer NI, NR, NTot, NPerRec, N1, N2, N3, N4, N5, ISym

where the fields contain a label, the number of integers and number of reals for each element, the total number of elements, and number of elements per record. NI can be zero for dense matrices (stored with zeros included). NR is negative to flag complex rather than real data.

N1 through N5 are dimensions for the object as a matrix, with 0 for unused dimensions and negative values for ones which are lower triangular. For example, if NBasis=50 and NBsUse=49 then N1 … N5 would be –50 50 0 0 0 for the overlap matrix and 50 49 0 0 0 for the transformation to an orthogonal basis. ISym=-1 for anti-symmetric/Hermetian matrices.

The end of the file is marked with a record whose label is END and having all 0 values for the integers.

This initial record is followed by (NTot+NPerRec-1)/NPerRec records, each of the one of the following forms:

Integer ID(NI,NPerRec), Real*8 DX(NR,NPerRec)

or just:

Real*8 DX(NR,NPerRec)

If NI=0 or NR<0, then the format is:

Integer ID(NI,NPerRec), Complex*16 DX(-NR,NPerRec)

Complex*16 DX(NR,NPerRec)

with the labels (if any) in ID, and values in DX. All matrix elements are over pure or Cartesian basis functions in accord with that specified in the Gaussian route or defaulted for the particular basis set.

Labeled Sections

The possible labels and sections include the following:

OVERLAP

CORE HAMILTONIAN ALPHA

CORE HAMILTONIAN BETA

KINETIC ENERGY

Each is a lower triangular matrix stored dense (all N*(N+1)/2 elements with no labels). The two core Hamiltonians are identical unless a Fermi contact perturbation has been applied.

ORTHOGONAL BASIS

If present, this is an (NBasis,NBsUse) matrix giving the transformation from AOs to a linearly independent orthonormal set.

DIPOLE INTEGRALS

If present, this includes three lower-triangular matrices holding the X, Y, and Z dipole matrix elements.

QUADRUPOLE INTEGRALS

OCTOPOLE INTEGRALS

HEXADECAPOLE INTEGRALS

If present, these items are the 6, 10 or 15 matrices of the Cartesian multipole integrals (respectively).

DIP VEL INTEGRALS

R X DEL INTEGRALS

If present, these are the 3 matrices of the Del and RxDel one-electron operators.

GIAO D2H/DBDM

If present, each is a 9×NAtoms lower triangular matrices holding the GIAO core Hamiltonian second derivatives with respect to an external field and nuclear magnetic moments (the matrix elements required for the diamagnetic shielding term).

GIAO L/R3

If present, this each is a 3×NAtoms lower triangular matrices holding the GIAO magnetic perturbations (the matrices required for the paramagnetic shielding term).

ALPHA ORBITAL ENERGIES

If present, this is an NBsUse vector of initial guess or converged orbital energies.

ALPHA MO COEFFICIENTS

If present, this is an NBasis×NBsUse matrix of initial guess or converged orbitals.

BETA ORBITAL ENERGIES

If present, this is an NBsUse vector of initial guess or converged orbital energies.

BETA MO COEFFICIENTS

If present, this is an NBasis×NBsUse matrix of initial guess or converged orbitals.

ALPHA DENSITY MATRIX

If present, this is a lower-triangular matrix containing the alpha spin part of the density matrix selected by the options for population analysis, etc. If read back into Gaussian, it is stored in place of the SCF density.

BETA DENSITY MATRIX

If present, this is a lower-triangular matrix containing the beta spin part of the density matrix selected by the options for population analysis, etc. If read back into Gaussian, it is stored in place of the SCF density.

ALPHA SCF DENSITY MATRIX

If present, this is a lower-triangular matrix containing an initial guess or converged SCF density.

BETA SCF DENSITY MATRIX

If present, this is a lower-triangular matrix containing an initial guess or converged SCF density.

[ALPHA,BETA] [MP2,MP3,MP4,CI,QCI/CC] DENSITY MATRIX

If present, these are the alpha and beta densities computed including the indicated type of correlation.

[MULLIKEN,ESP,AIM,NPA,MBS] CHARGES

Atomic charges of the specific type. Multiple charge sections may be present depending on the options to the Population keyword. Note that all types of electrostatic potential-derived charges are labeled as “ESP CHARGES”.

GAUSSIAN SCALARS

This a vector of labeled reals. Labels between 1 and 1000 refer to elements of the Gaussian /Gen/ file (for a table, see below). Labels higher than 1000 are reserved for specific scalars to/from the external program.

ALPHA DENSITY DERIVATIVES

BETA DENSITY DERIVATIVES

If present, these hold the lower triangular AO density derivatives with respect to whatever perturbations were applied during the CPHF. The number of matrices is the number of perturbations, and it varies.

ALPHA MO DERIVATIVES

BETA MO DERIVATIVES

If present, these are the (NBasis,NAE,3) and (NBasis,NBE,3) MO coefficient derivatives with respect to a magnetic field.

ALPHA FOCK MATRIX

If present, this is the alpha-spin Fock matrix, or the only Fock matrix for closed-shell and GHF.

BETA FOCK MATRIX

If present, this is the beta-spin Fock matrix for unrestricted SCF calculations.

NUCLEAR GRADIENT

If present, there are the 3*NAtoms derivatives of the energy with respect to the nuclear coordinates. This is more likely to be a field returned by an external program than one used as input to the external program.

NUCLEAR FORCE CONSTANTS

If present, these are the second derivatives of the energy with respect to the nuclear coordinates. This is more likely to be a field returned by an external program than one used as input to the external program. They are stored as a lower triangular matrix of dimension 3*NAtoms.

ELECTRIC DIPOLE MOMENT

ELECTRIC DIPOLE DERIVATIVES

ELECTRIC DIPOLE POLARIZABILITY

DIPOLE POLARIZABILITY DERIVATIVES

ELECTRIC DIPOLE HYPERPOLARIZABILITY

ATOMIC AXIAL TENSORS

If present, these are derivatives with respect to static external fields. If provided back to Gaussian, only the properties in the file are updated in the Gaussian internal data; any other properties already present in the Gaussian internal data are unaltered.

SHELL TYPE

NUMBER OF PRIMITIVES PER SHELL

CONTRACTION COEFFICIENTS

P(S=P) CONTRACTION COEFFICIENTS

COORDINATES OF EACH SHELL

These specify the basis set and are in the same format as the same fields in the fchk file. The same field names prefixed with DENSITY specify the density fitting set, if any.

OVERLAP DERIVATIVES

CORE HAMILTONIAN DERIVATIVES

F(X)

DENSITY DERIVATIVES

FOCK DERIVATIVES

ALPHA UX

BETA UX

These records contain the results of a derivative SCF (CPHF) calculation and are in the notation of [Frisch90a]: Sx, Hx, F(x), Px, Fx, Ux, and Cx. F(x) and Fx contain all alpha followed by all beta Fock derivatives for open-shell, while the spin-cases of Ux and Cx are in separate records.

[Alpha,Beta] [SCF,MP2,MP3,MP4,CI Rho(1),CI,CC] DENSITY

These records hold post-SCF densities, alpha followed by beta for open-shell.

REGULAR 2E INTEGRALS or

RAFFENETTI 2E INTEGRALS

Only non-zero integrals are stored with 4 indices i≥j, i≥k, k≥l, j≥l if i=k. NR is 1 for regular integrals and 1, 2, or 3 for Raffenetti integral combinations:

The default is R1 only for closed-shell systems, R1 and R2 for UHF. The NoRaff keyword forces regular integrals, and IOp(3/11=N) can be used for force a particular set of Raffenetti integrals.

If MO 2 electron integrals were requested, then these are stored dense (zeroes included and no integer labels). For restricted calculations there will be one set labelled AA MO 2E INTEGRALS with integrals stored over the unique quartets of indices if a fill transformation (ITran=5 above) is done. That is, if

NROrb = NBsUse – NFC – NFV

is the number of active orbitals (included in the transformation) then there will NO4=(NOrbTT*(NOrbTT+1))/2 integrals, where NOrbTT=(NROrb*(NROrb+1))/2, when there was a full transformation. For unrestricted and a full transformation, there will be 3 sets of integrals, AA, BA, and BB. AA and BB are length NO4 and BA is NOrbTT², with the beta spin indices running fastest.

For a partial transformation (ITran=4) there will be one set of MO integrals for restricted, dimensioned (NOrbTT,NROrb,NOA) where NOA=NAE–NFC is the number of active occupieds. For restricted there will be AA, AB, BA and BB with dimensions (NOrbTT,NROrb,NOA), (NOrbTT,NROrb,NOB), (NOrbTT,NROrb,NOA), and (NOrbTT,NROrb,NOB), respectively.

TRANS MO COEFFICIENTS

If MO two-electron integrals are included, this record holds the MO coefficients used in the transformation (i.e., with any frozen core or virtual orbitals omitted), alpha followed by beta spins.

Gaussian Scalars

1		Virial ratio
2-4		Components of applied electric field, if any
5		2e SCF energy
6		SCRF g-factor
7		SCRF a0
8		Thermal energy
9		E(CI/CC/QCI/BD)
10		E(CCD+ST4(CCD)/QCISD(T)/BD(T)/CI+Davidson)
11		E(VAR1)
12		Zero-point energy
13		Multi-step (G1, G2, etc.) energy
14		Number of imaginary frequencies
15		D(PUHF)
16		EPUHF
17		ECBS2
18		ECBSI
19		EPMP2-0
20		EPMP3-0
21		Root-mean-squared force of optimized parameters
22		E(CIS-MP2)
23		RMS error in density matrix
24		S² after annihilation of first contaminant
25		CIS energy
26		UMP4D (=UMP4DQ – E4(R+Q))
27		Reference energy for BD
28		MP5
29		S4SD (computed in ANNIL in L502, used by PSCF spin projection routines)
30		Frozen-core part of total energy
31		'TAU' from SCFDM
32		SCF energy
33		UMP2 energy
34		UMP3 energy
35		UMP4(SDTQ) energy
36		CBS OIii
37		Total energy with RF from L116
38		MP4DQ energy
39		MP4SDQ energy
40		Used by L116
41		Nuclear repulsion energy
42		T (length of correction of reference determinant)
43		Updated energy for optimizations
44		<S²> of SCF wave function
45		<S²> corrected to first order (after DOUBAR)
46		<S²> corrected for doubles (not implemented)
47		A0
48		Used to accumulate energy during Opt=Simult
49		Temperature for thermochemistry
50		Pressure for thermochemistry
51		Scale factor for frequencies in thermochemistry
52		Nuclear repulsion contribution from inactive atom pairs
53		Singles contribution to E2 in ROMP2
54		E(2) with current orbitals for extrapolation
55		Nuclear term in the reaction field energy
56		Electronic term in the reaction field energy
57		Curvature from projected frequency jobs
58		Reaction coordinate for single-points along IRCs
59		Flag for status from external programs; see RunExt.
60		SCF energy at first iteration
61		Job status: -1=in progress; 0=undefined/old chk file; 1=finished successfully; 2=step in multi-step job completed successfully; 3=error termination in Link 9999
62		Highest order of nuclear coordinate derivatives available.
63		Number of iterations in most recent SCF.
64		Nuclear repulsion energy without external field contribution.

Structure of the Formatted Checkpoint File

This file is designed to be machine independent with a structure that makes it easy for post-processors to extract required data and ignore the remainder. The latter fact is important for extensibility as future additions will not interfere with applications designed for previous revisions. Typically a job is run specifying a .chk file, which is the binary file containing results from a calculation which are potentially useful in later calculations or for post-processing, and then after Gaussian has completed, the formchk utility is run to generate the text .fchk file from the binary .chk file. There is also a utility, unfchk, to reverse the process. For backwards compatibility, running formchk without any options produces a subset of the full information. This document describes the results of running formchk -3 chkfile fchkfile, which produces a version 3 formatted checkpoint file (the current and most full-featured version).

Here is a description of the data in Fortran formatted form, although there is no particular reason to use Fortran as opposed to other languages to read the data.

The first two lines in the file contain strings describing the job:

Initial 72 characters of the title section.     Complete route and title appear later.
Type, Method, Basis                    Format: A10,A30,A30

Type is one of the following keywords:

SP		Single point
FOPT		Full optimization to a minimum
POPT		Partial optimization to a minimum
FTS		Full optimization to a transition state
PTS		Partial optimization to a transition state
FSADDLE		Full optimization to a saddle point of order 2 or higher
PSADDLE		Partial optimization to a saddle point of order 2 or higher
FORCE		Energy+gradient calculation
FREQ		Vibrational frequency (2nd derivative) calculation
SCAN		Potential surface scan
GUESS=ONLY		Generate molecular orbitals only, also used with localized orbital generation
LST		Linear synchronous transit
STABILITY		Test of SCF/KS stability
REARCHIVE/MS-RESTART		Generate archive information from checkpoint file
MIXED		Mixed method model chemistry (CBS-x, G1, G2, etc.), with method and basis set implied by model

Method is the method of computing the energy (AM1, RHF, CASSCF, MP4, etc.), and Basis is the basis set.

All other data contained in the file is located in a labeled line/section set up in one of the following forms:

Scalar values appear on the same line as their data label. This line consists of a string describing the data item, a flag indicating the data type, and finally the value:
- Integer scalars: Name,I,IValue, using format A40,3X,A1,5X,I12.
- Real scalars: Name,R,Value, using format A40,3X,A1,5X,E22.15.
- Character string scalars: Name,C,Value, using format A40,3X,A1,5X,A12.
- Logical scalars: Name,L,Value, using format A40,3X,A1,5X,L1.
Vector and array data sections begin with a line naming the data and giving the type and number of values, followed by the data on one or more succeeding lines (as needed):
- Integer arrays: Name,I,Num, using format A40,3X,A1,3X,'N=',I12. The N= indicates that this is an array, and the string is followed by the number of values. The array elements then follow starting on the next line in format 6I12.
- Real arrays: Name,R,Num, using format A40,3X,A1,3X,'N=',I12, where the N= string again indicates an array and is followed by the number of elements. The elements themselves follow on succeeding lines in format 5E16.8. Note that the Real format has been chosen to ensure that at least one space is present between elements, to facilitate reading the data in C.
- Character string arrays (first type): Name,C,Num, using format A40,3X,A1,3X,'N=',I12, where the N= string indicates an array and is followed by the number of elements. The elements themselves follow on succeeding lines in format 5A12.
- Character string arrays (second type): Name,H,Num, using format A40,3X,A1,3X,'N=',I12, where the N= string indicates an array and is followed by the number of elements. The elements themselves follow on succeeding lines in format 9A8.
- Logical arrays: Name,H,Num, using format A40,3X,A1,3X,'N=',I12, where the N= string indicates an array and is followed by the number of elements. The elements themselves follow on succeeding lines in format 72L1.

All quantities are in atomic units and in the standard orientation, if that was determined by the Gaussian run. Standard orientation is seldom an interesting visual perspective, but it is the natural orientation for the vector fields. The field names are fairly verbose to make them informative and should not be an impediment as only the interface program needs to use them. An example program, demofc, is distributed with Gaussian and demonstrates how to extract a named field.

Basis Set Data

The basis set information is provided in a reasonably general way which does not assume the specific structure of Gaussian's Common /B/, which is rather obscure and reflects history more than clarity. The basis set data will include scalars giving the number of shells (NShell), largest degree of contraction, highest angular momentum present, and number of primitive shells (NPrim). There will then be arrays containing:

Shell types (NShell values): 0=s, 1=p, -1=sp, 2=6d, -2=5d, 3=10f, -3=7f
Number of primitives per shell (NShell values).
Shell to atom map (NShell values): number of the atom on which each shell is located.
Primitive exponents (NPrim values).
Contraction coefficients (NPrim values): contraction coefficients of each normalized primitive shell. Contains the S coefficient for any S=P shells.
P(S=P) Contraction coefficients (NPrim values): contraction coefficients for p portions of S=P shells. Not present if there are no S=P shells. Contains zeros for every primitive which is not part of an S=P shell.
Coordinates of each shell: (3,NShell) array of XYZ coordinates for each shell.

Other data, such as basis function indexing arrays, are easily derived from the above. The order of basis functions within shells is the usual Gaussian order:

S,X,Y,Z,XX,YY,ZZ,XY,XZ,YZ,XXX,YYY,ZZZ,XYY,XXY,XXZ,XZZ,YZZ,YYZ,XYZ

3ZZ-RR,XZ,YZ,XX-YY,XY,ZZZ-ZRR,XZZ-XRR,YZZ-YRR,XXZ-YYZ,XYZ,XXX-XYY,XXY-YYY

Available Items

The following items are among those currently defined:

Route
Full Title
Number of atoms
Charge
Multiplicity
Number of electrons
Number of alpha electrons
Number of beta electrons
Number of basis functions
Number of contracted shells
Highest angular momentum
Largest degree of contraction
Number of primitive shells
Virial Ratio
Atomic numbers
Nuclear charges
Current Cartesian coordinates
Alpha Orbital Energies
Beta Orbital Energies
Alpha MO coefficients
Beta MO coefficients
Shell types
Number of primitives per shell
Shell to atom map
Primitive exponents
Contraction coefficients
P(S=P) Contraction coefficients
Coordinates of each shell
Total SCF Density
Spin SCF Density
Total MP2 Density
Spin MP2 Density
Total CI Density
Spin CI Density
Total CC Density
Spin CC Density
Cartesian Forces
Cartesian Force Constants
Dipole Moment
Dipole Derivatives
Polarizability
Dipole 2nd Derivatives
Polarizability Derivatives
HyperPolarizability

Formatted Checkpoint File FAQ

Which energy should be used by default?

The Total Energy field has the energy at whatever level of theory the user requested. This is so other programs don't have to figure out where the energy is from the Method string. In particular, we can add new methods and you won't have to change logic to find the energy you'll normally want.

Why does the field descriptor include the data type information?

The purpose of including the data type for each field is to facilitate skipping that field if it's not of interest, as illustrated in the demo program below.

How are ECP atomic charges handled?

The “Nuclear charges” will differ from the atomic numbers if ECPs are in use.

Which density matrix will be present?

The total density will always be present; the spin density will be stored only for open-shell systems. By default this will be the SCF density. If a post-SCF density is desired, include the Density keyword in the Gaussian input.

When will force constants be present?

The force constants may be present and zero for cases for which only first derivatives were actually computed, or when they were computed at the first point of a geometry optimization but not at later points. They should only be used for vibrational analysis if the job type is Freq.

Why is there no mapping array between shells and primitives?

It was pointed out that the mapping from shells to primitives is not made explicit, so that the primitive data is stored separately for every atom, even if some have the same basis set. The information that atoms have the same basis set is discarded early in Gaussian. The basis set is only of interest if the orbitals or density is also used. Since the latter are quadratic in the size of the molecule, the potential savings for large molecules from removing redundant primitives seemed modest.

FChk File Example

Here is an example formatted checkpoint file for an APFD/6-311+G(2d,p) energy calculation on HOF (some sections are truncated; see gaussian.com/interfacing for the full file):

Example                                                                 
SP        RAPFD                                      6-311+G(2d,p)       
Number of atoms                            I                3
Info1-9                                    I   N=           9
           8           8           0           0           0         111
           1          18        -402
Full Title                                 C   N=           1
Example     
Route                                      C   N=           4
#p apfd/6-311+g(2d,p) geom=modela test          
Charge                                     I                0
Multiplicity                               I                1
Number of electrons                        I               18
Number of alpha electrons                  I                9
Number of beta electrons                   I                9
Number of basis functions                  I               60
Number of independent functions            I               60
Number of point charges in /Mol/           I                0
Number of translation vectors              I                0
Atomic numbers                             I   N=           3
           8           9           1
Nuclear charges                            R   N=           3
  8.00000000E+00  9.00000000E+00  1.00000000E+00
Current cartesian coordinates              R   N=           9
  9.50213801E-02  1.30811042E+00 -4.93038066E-32  9.50213801E-02 -1.37530068E+00
  4.93038066E-32 -1.61536346E+00  1.91282278E+00 -4.93038066E-32
Number of symbols in /Mol/                 I                0
Force Field                                I                0
Atom Types                                 C   N=           3
                                    
Int Atom Types                             I   N=           3
           0           0           0
MM charges                                 R   N=           3
  0.00000000E+00  0.00000000E+00  0.00000000E+00
Integer atomic weights                     I   N=           3
          16          19           1
Real atomic weights                        R   N=           3
  1.59949146E+01  1.89984032E+01  1.00782504E+00
Atom fragment info                         I   N=           3
           0           0           0
Atom residue num                           I   N=           3
           0           0           0
Nuclear spins                              I   N=           3
           0           1           1
Nuclear ZEff                               R   N=           3
 -5.60000000E+00 -6.75000000E+00 -1.00000000E+00
Nuclear ZNuc                               R   N=           3
  8.00000000E+00  9.00000000E+00  1.00000000E+00
Nuclear QMom                               R   N=           3
  0.00000000E+00  0.00000000E+00  0.00000000E+00
Nuclear GFac                               R   N=           3
  0.00000000E+00  2.62886700E+00  2.79284600E+00
MicOpt                                     I   N=           3
          -1          -1          -1
Number of residues                         I                0
Number of secondary structures             I                0
SymInf integers                            I   N=          26
           1           2           1           1           1           1
           1          -1           0           0           0           0
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0
RotTr to input orientation                 R   N=          12
 -1.00000000E+00  1.24776449E-17  2.19609195E-16 -2.19609195E-16 -1.21827362E-16
 -1.00000000E+00 -1.24776449E-17 -1.00000000E+00  1.21827362E-16  9.50213801E-02
  0.00000000E+00  1.30811042E+00
Number of contracted shells                I               18
Number of primitive shells                 I               34
Pure/Cartesian d shells                    I                0
Pure/Cartesian f shells                    I                0
Highest angular momentum                   I                2
Largest degree of contraction              I                6
Shell types                                I   N=          18
           0          -1          -1          -1          -1          -2
          -2           0          -1          -1          -1          -1
          -2          -2           0           0           0           1
Number of primitives per shell             I   N=          18
           6           3           1           1           1           1
           1           6           3           1           1           1
           1           1           3           1           1           1
Shell to atom map                          I   N=          18
           1           1           1           1           1           1
           1           2           2           2           2           2
           2           2           3           3           3           3
Primitive exponents                        R   N=          34
  8.58850000E+03  1.29723000E+03  2.99296000E+02  8.73771000E+01  2.56789000E+01
  3.74004000E+00  4.21175000E+01  9.62837000E+00  2.85332000E+00  9.05661000E-01
  2.55611000E-01  8.45000000E-02  2.58400000E+00  6.46000000E-01  1.14271000E+04
  1.72235000E+03  3.95746000E+02  1.15139000E+02  3.36026000E+01  4.91901000E+00
  5.54441000E+01  1.26323000E+01  3.71756000E+00  1.16545000E+00  3.21892000E-01
  1.07600000E-01  3.50000000E+00  8.75000000E-01  3.38650000E+01  5.09479000E+00
  1.15879000E+00  3.25840000E-01  1.02741000E-01  7.50000000E-01
Contraction coefficients                   R   N=          34
  1.89515008E-03  1.43859006E-02  7.07320031E-02  2.40001011E-01  5.94797026E-01
  2.80802012E-01  1.13889012E-01  9.20811101E-01 -3.27447036E-03  1.00000000E+00
  1.00000000E+00  1.00000000E+00  1.00000000E+00  1.00000000E+00  1.80093016E-03
  1.37419012E-02  6.81334059E-02  2.33325020E-01  5.89086051E-01  2.99505026E-01
  1.14536016E-01  9.20512125E-01 -3.37804046E-03  1.00000000E+00  1.00000000E+00
  1.00000000E+00  1.00000000E+00  1.00000000E+00  2.54938145E-02  1.90373109E-01
  8.52161486E-01  1.00000000E+00  1.00000000E+00  1.00000000E+00
P(S=P) Contraction coefficients            R   N=          34
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  3.65113974E-02  2.37152983E-01  8.19701941E-01  1.00000000E+00
  1.00000000E+00  1.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  3.54608874E-02  2.37450915E-01  8.20457708E-01  1.00000000E+00  1.00000000E+00
  1.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
Coordinates of each shell                  R   N=          54
  9.50213801E-02  1.30811042E+00 -1.61237057E-32  9.50213801E-02  1.30811042E+00
 -1.61237057E-32  9.50213801E-02  1.30811042E+00 -1.61237057E-32  9.50213801E-02
  1.30811042E+00 -1.61237057E-32  9.50213801E-02  1.30811042E+00 -1.61237057E-32
  9.50213801E-02  1.30811042E+00 -1.61237057E-32  9.50213801E-02  1.30811042E+00
 -1.61237057E-32  9.50213801E-02 -1.37530068E+00  1.69518897E-32  9.50213801E-02
 -1.37530068E+00  1.69518897E-32  9.50213801E-02 -1.37530068E+00  1.69518897E-32
  9.50213801E-02 -1.37530068E+00  1.69518897E-32  9.50213801E-02 -1.37530068E+00
  1.69518897E-32  9.50213801E-02 -1.37530068E+00  1.69518897E-32  9.50213801E-02
 -1.37530068E+00  1.69518897E-32 -1.61536346E+00  1.91282278E+00 -2.35773611E-32
 -1.61536346E+00  1.91282278E+00 -2.35773611E-32 -1.61536346E+00  1.91282278E+00
 -2.35773611E-32 -1.61536346E+00  1.91282278E+00 -2.35773611E-32
Num ILSW                                   I              100
ILSW                                       I   N=         100
           0           0           0           0           2           0
           0           0           0           0        3731          -1
           5           0           0           0           0           0
           0           0           0           0           0           0
           1           0           0           0           0           0
           0           0      100000           0          -1           0
           0           0           0           0           0           0
           0           0           0           1           0           0
           0 -2000000000           1           0           0           0
           0           0         211          52           0           0
           0           0          44           0           0           0
           0           0           0           3           0           1
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0           0           0
Num RLSW                                   I               52
RLSW                                       R   N=          52
  1.00000000E+00  1.00000000E+00  1.00000000E+00  1.00000000E+00  2.29450000E-01
  0.00000000E+00  0.00000000E+00  1.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  1.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  1.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  1.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  1.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  1.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  1.00000000E+00  1.00000000E+00
  0.00000000E+00  1.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00
MxBond                                     I                2
NBond                                      I   N=           3
           2           1           1
IBond                                      I   N=           6
           2           3           1           0           1           0
RBond                                      R   N=           6
  1.00000000E+00  1.00000000E+00  1.00000000E+00  0.00000000E+00  1.00000000E+00
  0.00000000E+00
Virial Ratio                               R      2.002512534176115E+00
SCF Energy                                 R     -1.754626954507162E+02
Total Energy                               R     -1.754626954507162E+02
RMS Density                                R      4.488893701372455E-09
Job Status                                 I                1
Nuclear derivative order                   I                0
External E-field                           R   N=          35
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
IOpCl                                      I                0
IROHF                                      I                0
Alpha Orbital Energies                     R   N=          60
 -2.47825247E+01 -1.92801781E+01 -1.28195154E+00 -1.00757835E+00 -6.04560094E-01
 -5.12982655E-01 -4.94596384E-01 -4.01954556E-01 -3.38230039E-01 -6.58462909E-02
  4.07532035E-02  1.39155686E-01  1.55117986E-01  1.60149436E-01  2.05024127E-01
  2.46056007E-01  2.69798844E-01  2.75685603E-01  4.34434634E-01  4.63470905E-01
  9.29907334E-01  9.57102470E-01  9.76415895E-01  1.14903972E+00  1.17020112E+00
  1.25751233E+00  1.27171430E+00  1.33085595E+00  1.35781975E+00  1.43155639E+00
  1.64048158E+00  1.77499818E+00  1.88891855E+00  1.89118130E+00  1.94124827E+00
  2.00276879E+00  2.11613032E+00  2.39300985E+00  2.43050550E+00  2.61793604E+00
  2.86301553E+00  2.97816502E+00  4.88767380E+00  5.10627675E+00  5.54646244E+00
  6.27544226E+00  6.27881599E+00  6.42218447E+00  6.71755388E+00  6.76899153E+00
  6.81635021E+00  6.90109776E+00  7.24649832E+00  9.02982340E+00  9.03495751E+00
  9.16099297E+00  9.20885688E+00  9.59815697E+00  4.98240319E+01  6.68532287E+01
Alpha MO coefficients                      R   N=        3600
  7.04073669E-07 -4.92616307E-07  2.07806755E-05  8.64419501E-05  0.00000000E+00
 -3.75517181E-04 -9.99575007E-05 -3.63516943E-04  0.00000000E+00  2.43894709E-03
 -4.77092936E-04 -1.40722936E-03  0.00000000E+00 -6.50159110E-03  5.98856667E-04
&hellip  2.61179608E-03  0.00000000E+00  2.82432268E-05  0.00000000E+00  0.00000000E+00
  6.81317360E-06 -1.13840320E-05 -4.24614472E-04  0.00000000E+00  0.00000000E+00
 -3.84770299E-04 -1.77613611E-07  5.47905673E-01  4.71853600E-01 -8.23472073E-05
  8.68977079E-04  0.00000000E+00  1.18464427E-02  1.19179384E-05 -5.88059875E-05
  0.00000000E+00 -8.21006488E-03  9.43336019E-05 -1.85209415E-03  0.00000000E+00
  8.28549614E-03 -1.34745907E-04  2.59614980E-03  0.00000000E+00 -1.18005370E-04
  0.00000000E+00  0.00000000E+00 -1.93993490E-04 -1.77731633E-05  3.02226140E-04
  0.00000000E+00  0.00000000E+00  5.05298915E-04  4.66757354E-05 -1.32368058E-06
 -8.32649802E-04  1.20728425E-03 -1.67136058E-04  2.53451457E-04  0.00000000E+00
  5.51575846E-01  4.69825106E-01 -1.23655916E-03 -1.05168828E-03  0.00000000E+00
  1.20447834E-02 -1.75057406E-04  4.55116980E-04  0.00000000E+00 -5.88595955E-03
 -3.72808113E-04  1.36625846E-03  0.00000000E+00  2.70203367E-03 -4.31321987E-04
 -1.45154889E-04  0.00000000E+00 -1.93659934E-04  0.00000000E+00  0.00000000E+00
 -1.04966900E-04 -4.52346153E-05  1.53742651E-04  0.00000000E+00  0.00000000E+00
  7.12178718E-04 -2.51553591E-04 -5.98766109E-06 -5.01121183E-06 -5.51174103E-06
 -2.68518873E-05  0.00000000E+00 -1.61104531E-04  2.50929158E-05  2.30878781E-04
  0.00000000E+00  1.38940517E-03 -6.09926082E-05  9.30854832E-04  0.00000000E+00
 -5.51708222E-05  8.61204851E-05  3.90768524E-04  0.00000000E+00 -1.27444434E-05
  0.00000000E+00  0.00000000E+00 -2.35124001E-05  1.08238777E-05 -7.21944869E-05
  0.00000000E+00  0.00000000E+00 -1.19146590E-04 -4.05788795E-05 -2.41597612E-04
 -3.57105763E-04 -1.29781885E-03 -1.01947921E-03  2.30699818E-04  0.00000000E+00
 -5.65136145E-02 -9.07632707E-02 -1.41304172E-02 -3.83255059E-02  0.00000000E+00
  2.62165232E-01 -2.07585672E-02 -6.58254845E-02  0.00000000E+00  1.50548698E-01
 -2.12443233E-03 -2.40360356E-02  0.00000000E+00  8.19958458E-02 -6.22215480E-03
 -3.24096882E-02  0.00000000E+00 -3.61601144E-03  0.00000000E+00  0.00000000E+00
 -3.13027097E-03 -2.32262902E-04 -7.93542730E-03  0.00000000E+00  0.00000000E+00
 -1.35607643E-02  3.65623576E-03 -1.08753713E-01 -1.76585582E-01 -2.44417163E-03
  3.81133534E-02  0.00000000E+00  5.23958957E-01 -3.79863484E-03  6.31087205E-02
  0.00000000E+00  4.13895266E-01 -5.26002703E-03  4.65348814E-02  0.00000000E+00
 -1.06837151E-01  1.53648192E-03 -4.61845381E-02  0.00000000E+00 -1.32167278E-03
  0.00000000E+00  0.00000000E+00 -2.29886519E-03 -1.21197993E-04 -9.44396867E-03
  0.00000000E+00  0.00000000E+00 -1.49378424E-02 -1.97370137E-03  3.61532905E-02
  3.39855117E-02 -1.26959135E-02  1.28284405E-02 -7.37744371E-03  0.00000000E+00
 -1.04210734E-01 -1.68441606E-01 -5.21434573E-02  2.52380633E-02  0.00000000E+00
  5.00043171E-01 -7.99071144E-02  3.24209935E-02  0.00000000E+00  3.72229392E-01
 -3.43921899E-02  5.88304234E-03  0.00000000E+00 -3.41391173E-02  6.02772009E-03
  1.25695909E-02  0.00000000E+00 -2.67683643E-03  0.00000000E+00  0.00000000E+00
  3.41783789E-03 -2.07351857E-03 -6.65673545E-03  0.00000000E+00  0.00000000E+00
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Orthonormal basis                          R   N=        3600
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  0.00000000E+00  7.30539779E-02  0.00000000E+00  9.28290174E-02  4.61959605E-01
  0.00000000E+00  0.00000000E+00  0.00000000E+00  7.07923639E-02  3.24928316E-01
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  1.25286810E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00
  7.93547974E-02  0.00000000E+00  0.00000000E+00  0.00000000E+00 -3.01005437E-02
  0.00000000E+00  0.00000000E+00  0.00000000E+00  4.40889245E-03  0.00000000E+00
 -1.93148557E-02  4.79020548E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00
 -1.33317349E-02  3.36807735E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  4.43894986E-02
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00 -3.42691957E-01
  0.00000000E+00  0.00000000E+00  0.00000000E+00 -4.83453708E-02  0.00000000E+00
  0.00000000E+00  0.00000000E+00  1.94214988E-01  0.00000000E+00  0.00000000E+00
  0.00000000E+00  6.30170601E-02  0.00000000E+00  5.62067471E-01 -3.80299577E-01
  0.00000000E+00  0.00000000E+00  0.00000000E+00  4.31952116E-03  1.65699892E-02
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  2.79142388E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00
  3.59972534E-02  0.00000000E+00  0.00000000E+00  0.00000000E+00 -2.45582447E-01
  0.00000000E+00  0.00000000E+00  0.00000000E+00 -2.18776566E-01  0.00000000E+00
 -5.94701953E-04 -1.03982881E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00
  1.99155158E-04  1.65035509E-02  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  5.50919338E-01
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  2.19424249E-01
  0.00000000E+00  0.00000000E+00  0.00000000E+00 -4.57140906E-02  0.00000000E+00
  0.00000000E+00  0.00000000E+00 -3.16869710E-01  0.00000000E+00  0.00000000E+00
  0.00000000E+00 -3.81774362E-01  0.00000000E+00  5.85467214E-01  2.18199043E-01
  0.00000000E+00  0.00000000E+00  0.00000000E+00 -2.98133126E-01 -1.46145170E-01
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00 -4.73935414E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00
  1.06132041E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00  4.60287631E-01
  0.00000000E+00  0.00000000E+00  0.00000000E+00  1.29356879E-01  0.00000000E+00
  6.87877905E-02  1.64757070E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00
 -4.19545506E-02 -1.03121273E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  3.71922344E-01
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  2.55571437E-01
  0.00000000E+00  0.00000000E+00  0.00000000E+00 -1.00302188E-01  0.00000000E+00
  0.00000000E+00  0.00000000E+00 -1.89303658E-01  0.00000000E+00  0.00000000E+00
  0.00000000E+00  1.30566565E-01  0.00000000E+00 -3.00234512E-02 -6.04262404E-01
  0.00000000E+00  0.00000000E+00  0.00000000E+00  2.16823978E-02  4.44244232E-01
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  7.42342261E-02  0.00000000E+00  0.00000000E+00  0.00000000E+00
 -3.31237340E-02  0.00000000E+00  0.00000000E+00  0.00000000E+00 -2.42220808E-02
  0.00000000E+00  0.00000000E+00  0.00000000E+00  1.91534667E-01  0.00000000E+00
 -8.09613499E-03  7.43394009E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00
  6.33051813E-03 -5.58516024E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00 -1.12041796E-02
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  7.05481285E-02
  0.00000000E+00  0.00000000E+00  0.00000000E+00 -3.80314435E-02  0.00000000E+00
  0.00000000E+00  0.00000000E+00 -2.27365455E-02  0.00000000E+00  0.00000000E+00
  0.00000000E+00  1.26032378E-01  0.00000000E+00  9.10823628E-02  1.29354027E-02
  0.00000000E+00  0.00000000E+00  0.00000000E+00 -1.15155424E-01 -5.36822173E-03
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  1.25875612E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00
 -6.88615976E-02  0.00000000E+00  0.00000000E+00  0.00000000E+00 -1.08607955E-01
  0.00000000E+00  0.00000000E+00  0.00000000E+00  5.25028305E-02  0.00000000E+00
  9.34763400E-01 -3.07802920E-02  0.00000000E+00  0.00000000E+00  0.00000000E+00
 -9.27068462E-01  2.99810939E-02  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00 -1.40994521E-01
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  5.63935783E-01
  0.00000000E+00  0.00000000E+00  0.00000000E+00 -3.83720939E-01  0.00000000E+00
  0.00000000E+00  0.00000000E+00 -4.01918276E-01  0.00000000E+00  0.00000000E+00
  0.00000000E+00  4.66741095E-01  0.00000000E+00  3.53608570E-01  2.02260789E-01
  0.00000000E+00  0.00000000E+00  0.00000000E+00 -4.22072489E-01 -2.24818467E-01
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  5.03730282E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00
 -3.50209532E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00 -3.80892706E-01
  0.00000000E+00  0.00000000E+00  0.00000000E+00  3.87362331E-01  0.00000000E+00
 -1.89060683E-01 -1.57481940E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00
  2.18007017E-01  1.73729583E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00 -8.91815698E-02
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  3.88829498E-01
  0.00000000E+00  0.00000000E+00  0.00000000E+00 -3.77629124E-01  0.00000000E+00
  0.00000000E+00  0.00000000E+00 -2.42959467E-01  0.00000000E+00  0.00000000E+00
  0.00000000E+00  8.66867930E-03  0.00000000E+00 -6.20129431E-02 -5.53649824E-01
  0.00000000E+00  0.00000000E+00  0.00000000E+00  1.07706951E-01  8.72688121E-01
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00 -3.35810130E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00
  3.38422008E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00  1.70756897E-01
  0.00000000E+00  0.00000000E+00  0.00000000E+00  1.03645956E-01  0.00000000E+00
  1.25073882E-02 -5.48017075E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00
 -1.88828235E-02  8.62711884E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  8.34332352E-02
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  3.45612252E-01
  0.00000000E+00  0.00000000E+00  0.00000000E+00 -4.09175394E-01  0.00000000E+00
  0.00000000E+00  0.00000000E+00 -3.10915766E-01  0.00000000E+00  0.00000000E+00
  0.00000000E+00 -4.78824881E-02  0.00000000E+00 -5.44531224E-01  2.04948040E-01
  0.00000000E+00  0.00000000E+00  0.00000000E+00  1.06777311E+00 -3.97983762E-01
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  1.41205802E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00
 -1.68697992E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00 -2.12283935E-02
  0.00000000E+00  0.00000000E+00  0.00000000E+00  1.83277973E-01  0.00000000E+00
  9.29680913E-02  1.97594411E-02  0.00000000E+00  0.00000000E+00  0.00000000E+00
 -1.53122308E-01 -4.61023406E-02  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  1.00284554E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00 -4.34623463E-01
  0.00000000E+00  0.00000000E+00  0.00000000E+00  5.92287720E-01  0.00000000E+00
  0.00000000E+00  0.00000000E+00 -2.31201468E-01  0.00000000E+00  0.00000000E+00
  0.00000000E+00 -8.69015585E-01  0.00000000E+00 -1.40598889E-02 -1.73132087E-01
  0.00000000E+00  0.00000000E+00  0.00000000E+00  3.05853557E-02  3.39206173E-01
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  6.28569483E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00
 -8.65929980E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00  2.94738491E-01
  0.00000000E+00  0.00000000E+00  0.00000000E+00  8.83621120E-01  0.00000000E+00
  2.13608435E-03 -1.39657536E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00
 -3.78713272E-03  2.67546573E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  3.29254425E-02
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  6.20302974E-01
  0.00000000E+00  0.00000000E+00  0.00000000E+00 -1.23513090E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  1.35008826E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00 -5.27089009E-01  0.00000000E+00  4.35677581E-02 -3.26245580E-02
  0.00000000E+00  0.00000000E+00  0.00000000E+00 -1.30555692E-01  1.18545677E-01
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  4.84046610E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00
 -9.71351303E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00  1.03519495E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00 -6.86646650E-01  0.00000000E+00
 -5.10156632E-03  2.48700941E-02  0.00000000E+00  0.00000000E+00  0.00000000E+00
  1.12779782E-02 -7.42177460E-02  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00 -1.93803469E-01
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00 -3.31855492E-01
  0.00000000E+00  0.00000000E+00  0.00000000E+00  8.14380253E-01  0.00000000E+00
  0.00000000E+00  0.00000000E+00 -1.46194810E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  1.50824214E+00  0.00000000E+00 -2.65658137E-02 -5.90131629E-02
  0.00000000E+00  0.00000000E+00  0.00000000E+00  9.22105536E-02  1.93857095E-01
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  4.06935720E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00
 -9.90406933E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00  1.69957572E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00 -1.59476060E+00  0.00000000E+00
  2.86208750E-03 -6.21044518E-02  0.00000000E+00  0.00000000E+00  0.00000000E+00
 -6.97219864E-03  1.79400391E-01  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  1.53464066E-01
Total SCF Density                          R   N=        1830
  6.40568834E-01  5.70209538E-01  5.25464326E-01 -1.11527780E-02 -1.76447153E-02
  1.44465166E-01 -8.81828504E-03 -1.34955538E-02  6.78493651E-03  7.51162892E-02
  0.00000000E+00  1.70026412E-34 -1.13767723E-34 -9.27295157E-34  1.95251644E-01
&hellip -1.40981451E-01 -2.38276269E-01  5.42211714E-02  3.97175193E-02  0.00000000E+00
  7.42323009E-01 -1.34573037E-02 -2.25626597E-02  2.09978882E-01  9.42163273E-03
  1.61938408E-34  7.42030479E-02  3.05251016E-01 -9.17106942E-03 -1.54132345E-02
  1.09808552E-02  1.16469681E-01 -1.06595649E-32  5.11630011E-02  1.53411166E-02
  1.80773573E-01  0.00000000E+00  1.94689587E-34 -1.79153250E-34 -1.43756510E-33
  2.88268882E-01 -6.46112199E-34 -2.52772371E-34 -2.23140664E-33  4.25611329E-01
 -1.28193674E-01 -2.02807054E-01  1.11995928E-01  4.60003477E-02  0.00000000E+00
  5.89748004E-01  1.59006787E-01  6.38849157E-02  0.00000000E+00  5.08633376E-01
 -1.62227683E-02 -2.65716958E-02  1.45049648E-01  1.38520180E-02  1.44581168E-34
  8.32498656E-02  2.10636305E-01  2.15368936E-02  2.13411310E-34  1.34911886E-01
  1.47316370E-01 -6.46834383E-03 -1.17891316E-02  2.24287213E-02  8.01143607E-02
 -9.51702791E-33  4.19218980E-02  3.22655462E-02  1.24251118E-01 -1.40477589E-32
  5.41048861E-02  3.00375679E-02  8.82670438E-02  0.00000000E+00  1.50855396E-34
 -3.06714186E-34 -9.90375410E-34  2.57371011E-01 -5.34094068E-34 -4.41644468E-34
 -1.53600609E-33  3.79896533E-01 -6.95038221E-34 -4.00973323E-34 -1.09424146E-33
  3.39853069E-01 -3.52112606E-03 -8.01171527E-03  3.10772400E-02 -1.08538759E-02
  0.00000000E+00  3.11617709E-02  4.52355197E-02 -1.74288522E-02  0.00000000E+00
  3.14746487E-02  3.21949366E-02 -4.66456588E-03  0.00000000E+00  2.43516291E-02
 -2.73068794E-03 -4.10288057E-03  9.09282585E-03  3.48666468E-03  2.80864493E-35
  1.14631674E-02  1.31398970E-02  5.36609985E-03  4.14188045E-35  1.41266192E-02
  9.54141504E-03  4.23551835E-03  3.73594944E-35  3.41847207E-04  8.82583409E-04
 -1.52959108E-03 -2.44326315E-03  1.01742864E-02  1.33044213E-02 -1.84878519E-33
  7.93775093E-03  1.46153772E-02  2.08333219E-02 -2.72638494E-33  1.55705649E-02
  1.10273340E-02  1.37774991E-02 -2.45918162E-33 -4.25328601E-03  1.55181078E-03
  4.58588678E-03  0.00000000E+00  3.09714466E-35 -1.27304619E-34 -1.64717008E-34
  4.99970913E-02 -1.00231669E-34 -1.82889551E-34 -2.57909942E-34  7.37302081E-02
 -1.94868989E-34 -1.37912823E-34 -1.70704361E-34  6.65041719E-02  5.23544848E-35
 -1.93116606E-35 -5.68491424E-35  1.34040881E-02  3.31098868E-04  6.83237463E-04
  2.64566754E-03  1.06615987E-03 -6.71032775E-36 -2.41794943E-03  3.85652550E-03
  1.72754067E-03 -1.00075858E-35 -2.00098582E-04  2.59076980E-03  1.36176922E-03
 -8.13813198E-36  6.15795019E-05  1.89818357E-04  4.53382681E-04 -1.00989949E-36
  8.71550884E-05  0.00000000E+00 -8.77874825E-36 -5.31310547E-36  1.67227519E-35
 -2.69362014E-03  2.75739315E-35 -7.80627266E-36  2.55259379E-35 -3.97627885E-03
  1.94735720E-35 -3.25469535E-36  1.71197421E-35 -3.55462865E-03 -5.33441793E-36
  7.09826605E-37  2.05409751E-36 -6.93781394E-04 -4.64483436E-38  3.71873253E-05
  0.00000000E+00 -2.53173029E-35 -1.40280632E-34 -5.34740031E-36 -1.15687903E-03
  8.51406909E-35 -2.04572987E-34 -1.09552023E-35 -1.72208640E-03 -8.20826480E-36
 -1.35673778E-34 -2.02763724E-35 -1.42590017E-03 -2.28632507E-35 -7.77857734E-36
 -1.17932522E-35 -1.97014964E-04 -3.41781590E-36  1.52935803E-05  2.32193237E-05
 -1.04112674E-04 -6.88518142E-05 -3.73237424E-03  2.62131924E-03 -4.42920776E-35
 -1.12967548E-04 -5.44775054E-03  4.06380000E-03 -6.59127821E-35 -1.27015461E-03
 -3.52004314E-03  2.26335743E-03 -5.47235838E-35 -1.66925482E-03 -8.38649357E-05
  3.49579001E-04 -7.67493056E-36 -2.55279704E-05  7.88296269E-37  3.54463134E-36
  2.12711477E-04  4.45114713E-04  7.56014215E-04  6.59301673E-04 -1.33454964E-03
  9.89544046E-35 -2.38602501E-03  9.66157703E-04 -2.03189371E-03  1.46066860E-34
 -1.57087279E-03  4.85284533E-04 -1.34225373E-03  1.30641526E-34  4.64873069E-04
 -4.43244275E-05 -1.44274716E-04  2.55438723E-35  9.63863854E-06 -6.24872993E-37
 -1.20621071E-36 -6.91471020E-05  5.24674249E-05  1.55700843E-03  2.35725786E-03
  4.84286039E-03  3.98978497E-03 -1.98593420E-35 -6.21818347E-03  7.07508848E-03
  6.36035152E-03 -2.99721426E-35 -1.50538930E-03  4.83748232E-03  4.72852936E-03
 -2.15902834E-35 -2.28023068E-04  3.93724650E-04  1.11573475E-03 -4.89588292E-37
  1.95923051E-04  2.43110789E-37  8.75644459E-37  2.56159483E-05 -1.97171172E-05
  4.98321536E-04  0.00000000E+00 -2.44018636E-35  6.43786014E-35  8.27880774E-35
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  5.39582348E-07 -1.42174962E-37 -1.84562049E-38  2.56008479E-07  1.15639390E-05
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  3.67899692E-03  1.35417427E-04  1.02047980E-03  2.93785873E-36  6.66976299E-05
 -1.16999408E-38  6.92763705E-37  1.17700049E-04  1.21671591E-05  4.21351998E-04
  0.00000000E+00  1.25754225E-35 -7.80070555E-35 -1.34193954E-35 -2.65395114E-04
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 -6.05085007E-36  2.90051185E-06 -1.35966672E-36  3.18545561E-06  1.32593789E-05
  1.50761396E-36  8.38919387E-37 -3.11991285E-36  2.04386783E-05  8.14817098E-05
  3.52583772E-36  1.03459129E-35  0.00000000E+00 -6.18671654E-36 -9.77383892E-35
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  3.56428224E-35 -1.72856764E-35 -7.41915159E-35  1.14349794E-02  2.90060148E-35
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  8.44506599E-03 -5.68557029E-35 -7.22322176E-36 -1.57338785E-35  3.95539815E-04
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 -6.59950913E-36 -6.38091873E-05  7.34060336E-04  2.20664034E-03  3.65062111E-03
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  1.19222832E-02  4.93773859E-34 -6.38710900E-03 -9.59800695E-05  7.75011678E-03
  4.22684223E-34 -2.69959297E-03  2.45743310E-04  1.69576022E-03  6.90932288E-35
  1.92116682E-04 -4.48403336E-36 -4.63593104E-36  3.18234884E-04 -8.54753898E-05
  5.97383804E-04 -2.37724978E-35 -2.39817406E-35  1.22736470E-03 -5.20651241E-04
  2.30087034E-03  3.28391023E-03 -1.07478254E-03 -9.68974007E-03  2.63207344E-34
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 -1.25553232E-03 -1.08183190E-02  3.11388138E-34  6.01745030E-03 -1.76009630E-04
  1.66871697E-03  1.45039233E-35  1.11082674E-04 -5.94191885E-38  3.56606854E-36
  1.97341959E-04  3.63175318E-07  6.82827161E-04 -2.65050692E-37 -1.02117027E-35
  1.14343798E-03 -5.93350243E-04 -9.55650062E-04  6.35412878E-03  1.24783359E-03
  1.48732751E-35  3.00772096E-03  9.27759191E-03  1.93542443E-03  2.23654031E-35
  5.11766387E-03  6.36172913E-03  1.99604499E-03  1.67442872E-35  2.61877057E-04
  5.12303931E-04  5.28923603E-04  9.42373837E-37  1.14675257E-04 -1.85939219E-37
 -5.60844873E-37 -1.16170975E-04 -7.06915358E-05  2.66453122E-04 -1.11710090E-36
 -3.37804100E-36 -2.62124873E-04 -8.57675676E-04  3.85529973E-04  5.85932790E-04
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  6.34787004E-35  5.78073807E-04  1.12802885E-03 -3.96233966E-05  8.27195732E-36
  6.34920596E-06 -1.54435706E-38  4.09769535E-37  6.70127534E-06  8.48411732E-05
  1.12529400E-04 -7.89840069E-36 -3.58731402E-36  4.47580352E-05  6.47058431E-04
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  6.99927728E-02 -1.37182420E-01  2.86739516E-02  0.00000000E+00  9.66327818E-03
 -8.87686545E-02  1.01637097E-02  0.00000000E+00 -2.13774408E-02 -4.02172249E-03
 -3.01309454E-03  0.00000000E+00 -1.95203751E-03  0.00000000E+00  0.00000000E+00
  3.31338853E-03 -1.21194671E-03 -3.25587361E-03  0.00000000E+00  0.00000000E+00
  7.30359440E-03  1.66663809E-04  9.22310656E-04  1.50496824E-03  1.68709631E-02
 -1.17441187E-02  0.00000000E+00 -4.69432181E-03  2.40428760E-02 -1.72340452E-02
  0.00000000E+00 -1.82821757E-03  2.37573504E-02 -1.31329519E-02  0.00000000E+00
  3.27154553E-03  7.73782980E-03  5.68052103E-04  0.00000000E+00  8.17166739E-05
  0.00000000E+00  0.00000000E+00  1.61989705E-04 -3.37509509E-04  1.52305449E-04
  0.00000000E+00  0.00000000E+00  5.72426137E-04 -3.44201889E-03  8.15479121E-02
 -4.92981275E-03 -7.07579162E-03 -1.31586490E-01  1.61882751E-02  0.00000000E+00
  1.55903565E-02 -1.91561795E-01  2.37387556E-02  0.00000000E+00 -5.16735448E-02
 -1.28179727E-01  3.50053851E-03  0.00000000E+00 -3.00622243E-02 -6.90904242E-03
 -6.66853833E-03  0.00000000E+00 -2.50399448E-03  0.00000000E+00  0.00000000E+00
  4.18841733E-03 -1.37161472E-03 -4.07960352E-03  0.00000000E+00  0.00000000E+00
  9.67845150E-03  8.38404528E-04 -3.69548190E-03 -5.36728713E-03  3.39097941E-02
 -1.15845748E-02  0.00000000E+00  1.43616206E-02  4.85978434E-02 -1.70603643E-02
  0.00000000E+00  1.67900622E-02  4.60356960E-02 -1.01060082E-02  0.00000000E+00
  1.33011933E-03  1.30032668E-02  1.52446791E-03  0.00000000E+00  1.64832387E-04
  0.00000000E+00  0.00000000E+00  2.98048184E-04 -4.30241869E-04  3.82763142E-04
  0.00000000E+00  0.00000000E+00  1.05892321E-03 -4.60985171E-03  1.00861740E-01
  1.33322294E-01  3.66197833E-03  7.19537788E-03 -4.31917778E-02  7.24888276E-04
  0.00000000E+00 -2.63121796E-02 -6.26071988E-02  1.14120454E-03  0.00000000E+00
 -4.11914703E-02 -4.39923019E-02 -4.13562171E-03  0.00000000E+00 -1.46684660E-02
 -2.34270339E-03 -2.25415910E-03  0.00000000E+00 -7.04232736E-04  0.00000000E+00
  0.00000000E+00  1.30482831E-03 -4.70493445E-04 -1.09207189E-03  0.00000000E+00
  0.00000000E+00  3.18733949E-03 -5.59714631E-04  4.15334666E-03  5.70467109E-03
  3.10356268E-02  4.72255951E-04  0.00000000E+00 -1.31145698E-02  4.48189977E-02
  5.02867288E-04  0.00000000E+00 -8.08665788E-03  3.98946320E-02  2.08462243E-03
  0.00000000E+00  1.78141033E-03  7.92266609E-03  2.22800727E-03  0.00000000E+00
  8.56032062E-05  0.00000000E+00  0.00000000E+00  1.37575956E-04 -2.32278518E-05
  4.10346195E-04  0.00000000E+00  0.00000000E+00  5.76099788E-04 -7.34546462E-04
  2.85644974E-02  4.18230084E-02  1.69907920E-02 -6.56738381E-03 -9.68749190E-03
 -1.51916133E-02  4.40982388E-03 -5.11861487E-35  2.53777502E-02 -2.22862011E-02
  6.33851711E-03 -7.34791240E-35  1.22486465E-02 -1.37113962E-02  2.94205655E-03
 -3.34033082E-35 -2.63953895E-03 -5.21755671E-04 -4.35004180E-04  5.47068410E-36
 -3.78891046E-04 -1.53488355E-37 -6.14490673E-38  5.67231002E-04 -2.41855778E-04
 -6.64282732E-04 -7.79087686E-37 -1.92101523E-37  1.12408120E-03 -1.74130735E-05
 -4.69508492E-04 -6.11542747E-04  1.09739713E-03 -2.23709348E-03  2.73453777E-35
  1.15012354E-03  1.51896990E-03 -3.20762193E-03  3.92201200E-35  8.16676233E-04
  1.79338160E-03 -2.87104594E-03  3.50142555E-35 -3.62272333E-06  9.24905289E-04
 -4.43562968E-04  5.27439092E-36 -6.17650597E-06  1.39011934E-39  5.29782337E-38
 -5.14736415E-06 -6.21124088E-05 -8.75588971E-05 -1.19660655E-38  4.93219423E-37
 -8.22406520E-05 -6.05626849E-04  1.53184980E-02  1.76206437E-02  4.19260531E-03
  3.12549425E-03  1.02132189E-03  1.40566138E-03  9.50914047E-03  4.48209272E-03
 -5.72297629E-35 -3.00840316E-03  1.38515794E-02  7.11425773E-03 -9.05795791E-35
  3.18308597E-03  9.60150809E-03  5.76548207E-03 -7.30680268E-35  8.64088520E-04
  7.02279037E-04  1.44570396E-03 -1.79661798E-35  2.74865282E-04  1.01033418E-35
  4.04487318E-36 -8.81888589E-05 -9.57137136E-06  6.46873538E-04  5.12832989E-35
  1.26450462E-35  6.30257811E-05 -6.56512044E-04  6.96867577E-04  9.03905439E-04
 -4.54788802E-04 -6.12740227E-03  7.56209377E-35 -1.70197107E-03 -6.17194474E-04
 -9.23537255E-03  1.13963509E-34 -1.04373710E-03 -8.32351729E-04 -7.10898775E-03
  8.77986765E-35  3.21236139E-03 -5.62970159E-04  5.50981443E-04 -6.67392924E-36
  5.42935200E-05 -9.15043413E-38 -3.48728217E-36  9.55827409E-05  5.05036935E-05
  3.83014447E-04  7.87663990E-37 -3.24660748E-35  5.80852539E-04  4.84105586E-04
 -6.01428204E-03 -8.10456763E-03 -2.48391507E-03 -1.07932762E-03  9.51903925E-04
 -1.12187403E-35  0.00000000E+00  1.11128920E-35 -7.31504007E-34  1.97822185E-02
  0.00000000E+00  1.64032568E-35 -1.07974126E-33  2.91996727E-02  0.00000000E+00
  1.46750640E-35 -9.65983300E-34  2.61232920E-02  0.00000000E+00  2.87227226E-36
 -1.89066775E-34  5.11297304E-03 -3.30893559E-36 -2.73226822E-04 -1.09386366E-04
  9.68681375E-37  1.68429870E-37 -7.83475573E-36 -1.38686517E-03 -3.41962676E-04
 -1.01134766E-36  8.09576825E-36 -8.49161174E-36  0.00000000E+00 -1.79504476E-36
  1.18158480E-34 -3.19538493E-03  0.00000000E+00 -2.56216294E-36  1.68653889E-34
 -4.56094300E-03  0.00000000E+00 -2.68063537E-36  1.76452314E-34 -4.77183748E-03
  0.00000000E+00 -1.52702013E-36  1.00515810E-34 -2.71827044E-03 -6.67930820E-37
  2.47457137E-06  9.43073137E-05 -1.17707445E-36 -6.09548795E-37 -4.70275186E-36
 -2.13009649E-05  8.77986969E-04 -7.14240406E-36 -5.84072204E-36  7.09361529E-35
  9.62206607E-35  2.97419964E-35  1.37797510E-35 -8.57597515E-35  2.00800692E-03
Grdnt Energy                               R      0.000000000000000E+00
Grdnt NVar                                 I                3
Grdnt IGetFC                               I                0
Internal Forces                            R   N=           3
  0.00000000E+00  0.00000000E+00  0.00000000E+00
Internal Force Constants                   R   N=           6
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00
Mulliken Charges                           R   N=           3
 -2.77802219E-01 -2.02518456E-02  2.98054065E-01
ONIOM Charges                              I   N=          16
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0           0           0
ONIOM Multiplicities                       I   N=          16
           1           0           0           0           0           0
           0           0           0           0           0           0
           0           0           0           0
Atom Layers                                I   N=           3
           1           1           1
Atom Modifiers                             I   N=           3
           0           0           0
Force Field                                I                0
Atom Modified Types                        C   N=           3
                                    
Int Atom Modified Types                    I   N=           3
           0           0           0
Link Atoms                                 I   N=           3
           0           0           0
Atom Modified MM Charges                   R   N=           3
  0.00000000E+00  0.00000000E+00  0.00000000E+00
Link Distances                             R   N=          12
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00
Cartesian Gradient                         R   N=           9
  0.00000000E+00 -0.00000000E+00  0.00000000E+00  0.00000000E+00 -0.00000000E+00
  0.00000000E+00  0.00000000E+00 -0.00000000E+00  0.00000000E+00
Nonadiabatic coupling                      R   N=           9
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
Dipole Moment                              R   N=           3
 -6.93821359E-01  4.40200507E-01 -3.08148791E-32
Quadrupole Moment                          R   N=           6
  5.73854220E-01  3.90460996E-01 -9.64315217E-01 -1.47854898E+00  2.46519033E-32
  4.93038066E-32
QEq coupling tensors                       R   N=          18
  3.36257316E-01  3.84493196E-01 -3.53301870E+00 -6.16297582E-33  0.00000000E+00
  3.19676139E+00  2.57085837E+00  4.02724474E-01 -5.36804341E+00 -1.23259516E-32
  1.97215226E-31  2.79718504E+00 -4.24598100E-01  2.00606872E-01  1.24168477E-01
 -6.16297582E-33 -9.24446373E-33  3.00429623E-01
ClPar MaxAn                                I              200
ClPar NIntPar                              I                4
ClPar NRealPar                             I               16
ClPar NBits                                I               30
ClPar LenBitVec                            I                1
ClPar Read BitMap                          I   N=         200
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0           0           0           0           0
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           0           0           0           0           0           0
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           0           0           0           0           0           0
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           0           0           0           0           0           0
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           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0
ClPar Default BitMap                       I   N=         200
        2016        2016        2016        2016        2016        2016
        2016        2016        2016        2016        2016        2016
        2016        2016        2016        2016        2016        2016
        2016        2016        2016        2016        2016        2016
        2016        2016        2016        2016        2016        2016
        2016        2016        2016        2016        2016        2016
        2016        2016        2016        2016        2016        2016
        2016        2016        2016        2016        2016        2016
        2016        2016        2016        2016        2016        2016
        2016        2016        2016        2016        2016        2016
        2016        2016        2016        2016        2016        2016
        2016        2016        2016        2016        2016        2016
        2016        2016        2016        2016        2016        2016
        2016        2016        2016        2016        2016        2016
        2016        2016         480         480         480         480
         480         480         480         480         480         480
         480         480         480         480         480         480
         480         480         480         480         480         480
         480         480         480         480         480         480
         480         480         480         480         480         480
         480         480         480         480         480         480
         480         480         480         480         480         480
         480         480         480         480         480         480
         480         480         480         480         480         480
         480         480         480         480         480         480
         480         480         480         480         480         480
         480         480         480         480         480         480
         480         480         480         480         480         480
         480         480         480         480         480         480
         480         480         480         480         480         480
         480         480         480         480         480         480
         480         480         480         480         480         480
         480         480         480         480         480         480
         480         480
ClPar Int Params                           I   N=         800
           0           0           0           0           0           0
           0           0           0           0           0           0
&hellip           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0           0           0           0           0
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           0           0           0           0           0           0
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           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0           0           0           0           0
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           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0           0           0           0           0
           0           0
ClPar Real Params                          R   N=        3200
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
&hellip  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  2.26000000E-01  4.43000000E-01  1.01000000E-01  1.47000000E-01  1.92000000E-01
  2.40000000E-01  2.75000000E-01  3.03000000E-01  3.25000000E-01  4.13000000E-01
  9.60000000E-02  1.35000000E-01  1.73000000E-01  2.11000000E-01  2.48000000E-01
  2.86000000E-01  3.23000000E-01  3.60000000E-01  8.20000000E-02  1.04000000E-01
  1.17000000E-01  1.23000000E-01  1.29000000E-01  1.34000000E-01  1.40000000E-01
  1.44000000E-01  1.48000000E-01  1.52000000E-01  1.55000000E-01  1.76000000E-01
  1.98000000E-01  2.19000000E-01  2.39000000E-01  2.60000000E-01  2.80000000E-01
  3.00000000E-01  7.90000000E-02  9.90000000E-02  1.19000000E-01  1.26000000E-01
  1.33000000E-01  1.40000000E-01  1.47000000E-01  1.53000000E-01  1.58000000E-01
  1.63000000E-01  1.57000000E-01  1.70000000E-01  1.87000000E-01  2.03000000E-01
  2.19000000E-01  2.34000000E-01  2.50000000E-01  2.65000000E-01  7.40000000E-02
  9.20000000E-02  1.05000000E-01  1.06000000E-01  1.07000000E-01  1.08000000E-01
  1.09000000E-01  1.10000000E-01  1.11000000E-01  1.12000000E-01  1.13000000E-01
  1.14000000E-01  1.15000000E-01  1.16000000E-01  1.17000000E-01  1.17000000E-01
  1.26000000E-01  1.36000000E-01  1.46000000E-01  1.55000000E-01  1.65000000E-01
  1.73000000E-01  1.82000000E-01  1.90000000E-01  1.62000000E-01  1.78000000E-01
  1.10000000E-01  1.35000000E-01  1.59000000E-01  1.83000000E-01  2.07000000E-01
  2.31000000E-01  6.90000000E-02  9.40000000E-02  1.02000000E-01  1.03000000E-01
  1.05000000E-01  1.07000000E-01  1.09000000E-01  1.11000000E-01  1.13000000E-01
  1.15000000E-01  1.17000000E-01  1.19000000E-01  1.20000000E-01  1.22000000E-01
  1.24000000E-01  1.26000000E-01  1.28000000E-01  1.28000000E-01  1.28000000E-01
  1.28000000E-01  1.28000000E-01  1.28000000E-01  1.28000000E-01  1.28000000E-01
  1.28000000E-01  1.28000000E-01  1.28000000E-01  1.28000000E-01  1.28000000E-01
  1.28000000E-01  1.28000000E-01  1.28000000E-01  1.28000000E-01  1.28000000E-01
  1.28000000E-01  1.28000000E-01  1.28000000E-01  1.28000000E-01  1.28000000E-01
  1.28000000E-01  1.28000000E-01  1.28000000E-01  1.28000000E-01  1.28000000E-01
  1.28000000E-01  1.28000000E-01  1.28000000E-01  1.28000000E-01  1.28000000E-01
  1.28000000E-01  1.28000000E-01  1.28000000E-01  1.28000000E-01  1.28000000E-01
  1.28000000E-01  1.28000000E-01  1.28000000E-01  1.28000000E-01  1.28000000E-01
  1.28000000E-01  1.28000000E-01  1.28000000E-01  1.28000000E-01  1.28000000E-01
  1.28000000E-01  1.28000000E-01  1.28000000E-01  1.28000000E-01  1.28000000E-01
  1.28000000E-01  1.28000000E-01  1.28000000E-01  1.28000000E-01  1.28000000E-01
  1.28000000E-01  1.28000000E-01  1.28000000E-01  1.28000000E-01  1.28000000E-01
  1.28000000E-01  1.28000000E-01  1.28000000E-01  1.28000000E-01  1.28000000E-01
  1.28000000E-01  1.28000000E-01  1.28000000E-01  1.28000000E-01  1.28000000E-01
  1.28000000E-01  1.28000000E-01  1.28000000E-01  1.28000000E-01  1.28000000E-01
  1.28000000E-01  1.28000000E-01  1.28000000E-01  1.28000000E-01  1.28000000E-01
  1.28000000E-01  1.28000000E-01  1.28000000E-01  1.28000000E-01  1.28000000E-01
  1.28000000E-01  1.28000000E-01  1.28000000E-01  1.28000000E-01  1.28000000E-01
  1.28000000E-01  1.28000000E-01  1.28000000E-01  1.28000000E-01  1.28000000E-01
  5.47000000E-01  5.92000000E-01  5.99000000E-01  6.68000000E-01  6.98000000E-01
  7.18000000E-01  7.26000000E-01  7.36000000E-01  7.43000000E-01  7.45000000E-01
  6.07000000E-01  6.66000000E-01  6.93000000E-01  7.09000000E-01  7.20000000E-01
  7.29000000E-01  7.35000000E-01  7.40000000E-01  6.08000000E-01  7.34000000E-01
  7.46000000E-01  7.55000000E-01  7.61000000E-01  7.65000000E-01  7.67000000E-01
  7.60000000E-01  7.49000000E-01  7.33000000E-01  7.08000000E-01  6.48000000E-01
  6.88000000E-01  7.09000000E-01  7.22000000E-01  7.31000000E-01  7.38000000E-01
  7.44000000E-01  6.09000000E-01  7.30000000E-01  7.41000000E-01  7.52000000E-01
  7.58000000E-01  7.63000000E-01  7.66000000E-01  7.58000000E-01  7.48000000E-01
  7.33000000E-01  7.01000000E-01  6.45000000E-01  6.86000000E-01  7.08000000E-01
  7.22000000E-01  7.31000000E-01  7.38000000E-01  7.44000000E-01  6.08000000E-01
  7.28000000E-01  7.32000000E-01  7.32000000E-01  7.32000000E-01  7.32000000E-01
  7.32000000E-01  7.32000000E-01  7.32000000E-01  7.32000000E-01  7.32000000E-01
  7.31000000E-01  7.31000000E-01  7.31000000E-01  7.31000000E-01  7.46000000E-01
  7.37000000E-01  7.46000000E-01  7.51000000E-01  7.55000000E-01  7.58000000E-01
  7.47000000E-01  7.32000000E-01  7.11000000E-01  7.41000000E-01  7.07000000E-01
  7.47000000E-01  7.43000000E-01  7.42000000E-01  7.42000000E-01  7.43000000E-01
  7.44000000E-01  6.05000000E-01  7.24000000E-01  7.26000000E-01  7.26000000E-01
  7.27000000E-01  7.27000000E-01  7.27000000E-01  7.28000000E-01  7.28000000E-01
  7.28000000E-01  7.28000000E-01  7.28000000E-01  7.29000000E-01  7.29000000E-01
  7.29000000E-01  7.29000000E-01  7.29000000E-01  7.29000000E-01  7.29000000E-01
  7.29000000E-01  7.29000000E-01  7.29000000E-01  7.29000000E-01  7.29000000E-01
  7.29000000E-01  7.29000000E-01  7.29000000E-01  7.29000000E-01  7.29000000E-01
  7.29000000E-01  7.29000000E-01  7.29000000E-01  7.29000000E-01  7.29000000E-01
  7.29000000E-01  7.29000000E-01  7.29000000E-01  7.29000000E-01  7.29000000E-01
  7.29000000E-01  7.29000000E-01  7.29000000E-01  7.29000000E-01  7.29000000E-01
  7.29000000E-01  7.29000000E-01  7.29000000E-01  7.29000000E-01  7.29000000E-01
  7.29000000E-01  7.29000000E-01  7.29000000E-01  7.29000000E-01  7.29000000E-01
  7.29000000E-01  7.29000000E-01  7.29000000E-01  7.29000000E-01  7.29000000E-01
  7.29000000E-01  7.29000000E-01  7.29000000E-01  7.29000000E-01  7.29000000E-01
  7.29000000E-01  7.29000000E-01  7.29000000E-01  7.29000000E-01  7.29000000E-01
  7.29000000E-01  7.29000000E-01  7.29000000E-01  7.29000000E-01  7.29000000E-01
  7.29000000E-01  7.29000000E-01  7.29000000E-01  7.29000000E-01  7.29000000E-01
  7.29000000E-01  7.29000000E-01  7.29000000E-01  7.29000000E-01  7.29000000E-01
  7.29000000E-01  7.29000000E-01  7.29000000E-01  7.29000000E-01  7.29000000E-01
  7.29000000E-01  7.29000000E-01  7.29000000E-01  7.29000000E-01  7.29000000E-01
  7.29000000E-01  7.29000000E-01  7.29000000E-01  7.29000000E-01  7.29000000E-01
  7.29000000E-01  7.29000000E-01  7.29000000E-01  7.29000000E-01  7.29000000E-01
  7.29000000E-01  7.29000000E-01  7.29000000E-01  7.29000000E-01  7.29000000E-01
  7.29000000E-01  7.29000000E-01  7.29000000E-01  7.29000000E-01  7.29000000E-01
  1.00000000E+00  1.70400000E+00  3.23000000E-01  3.89000000E-01  4.67000000E-01
  5.67000000E-01  6.36000000E-01  6.64000000E-01  6.96000000E-01  8.79000000E-01
  3.07000000E-01  3.48000000E-01  4.00000000E-01  4.54000000E-01  5.09000000E-01
  5.65000000E-01  6.21000000E-01  6.77000000E-01  2.56000000E-01  3.50000000E-01
  3.64000000E-01  3.62000000E-01  3.62000000E-01  3.62000000E-01  3.62000000E-01
  3.65000000E-01  3.69000000E-01  3.75000000E-01  3.86000000E-01  4.46000000E-01
  4.55000000E-01  4.74000000E-01  4.96000000E-01  5.20000000E-01  5.45000000E-01
  5.70000000E-01  2.45000000E-01  3.22000000E-01  3.55000000E-01  3.59000000E-01
  3.64000000E-01  3.70000000E-01  3.76000000E-01  3.85000000E-01  3.95000000E-01
  4.08000000E-01  3.76000000E-01  4.23000000E-01  4.22000000E-01  4.32000000E-01
  4.45000000E-01  4.59000000E-01  4.75000000E-01  4.91000000E-01  2.28000000E-01
  2.92000000E-01  2.89000000E-01  2.92000000E-01  2.95000000E-01  2.98000000E-01
  3.00000000E-01  3.03000000E-01  3.06000000E-01  3.09000000E-01  3.12000000E-01
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Gaussian Version                           C   N=           2
ES64L-G16RevA.03+

License

Gaussian Interface Code Open Source Public License, v. 1.0

Based on the Mozilla Public License version 2.0

1. Definitions

1.1. “CONTRIBUTOR” means each individual or legal entity that creates, contributes to the creation of, or owns Covered Software.

1.2. “CONTRIBUTION” means Covered Software of a particular CONTRIBUTOR.

1.3. “CONTRIBUTOR VERSION” means the combination of the CONTRIBUTIONS of others (if any) used by a CONTRIBUTOR and that particular CONTRIBUTOR’s Contribution.

1.4. “COVERED SOFTWARE” means Source Code Form to which the initial CONTRIBUTOR has attached the notice in Exhibit A, the Executable Form of such Source Code Form, and Modifications of such Source Code Form, in each case including portions thereof.

1.5. “EXECUTABLE FORM” means any form of the work other than Source Code Form.

1.6. “LARGER WORK” means a work that combines COVERED SOFTWARE with other material, in a separate file or files, that is not COVERED SOFTWARE.

1.7. “LICENSE” means this document.

1.8. “LICENSABLE” means having the right to grant, to the maximum extent possible, whether at the time of the initial grant or subsequently, any and all of the rights conveyed by this LICENSE.

1.9. “MODIFICATIONS” means any of the following:

Any file in Source Code Form that results from an addition to, deletion from, or modification of the contents of Covered Software; or
Any new file in Source Code Form that contains any COVERED SOFTWARE.

1.10. “PATENT CLAIMS” of a CONTRIBUTOR means any patent claim(s), including without limitation, method, process, and apparatus claims, in any patent LICENSABLE by such CONTRIBUTOR that would be infringed, but for the grant of the LICENSE, by the making, using, selling, offering for sale, having made, import, or transfer of either its CONTRIBUTIONS or its CONTRIBUTOR VERSION.

1.11. “SOURCE CODE FORM” means the form of the work preferred for making modifications.

1.12. “YOU” (OR “YOUR”) means an individual or a legal entity exercising rights under this LICENSE. For legal entities, “YOU” includes any entity that controls, is controlled by, or is under common control with YOU. For purposes of this definition, “control” means (a) the power, direct or indirect, to cause the direction or management of such entity, whether by contract or otherwise, or (b) ownership of more than fifty percent (50%) of the outstanding shares or beneficial ownership of such entity.

2. License Grants and Conditions

2.1. Grants: Each CONTRIBUTOR hereby grants YOU a world-wide, royalty-free, non-exclusive license:

Under intellectual property rights (other than patent or trademark) LICENSABLE by such CONTRIBUTOR to use, reproduce, make available, modify, display, perform, distribute, and otherwise exploit its CONTRIBUTIONS, either on an unmodified basis, with MODIFICATIONS, or as part of a LARGER WORK; and
Under PATENT CLAIMS of such CONTRIBUTOR to make, use, sell, offer for sale, have made, import, and otherwise transfer either its CONTRIBUTIONS or its CONTRIBUTOR VERSION.

2.2. Effective Date: The licenses granted in Section 2.1 with respect to any CONTRIBUTION become effective for each CONTRIBUTION on the date the CONTRIBUTOR first distributes such CONTRIBUTION.

2.3. Limitations on Grant Scope: The licenses granted in this Section 2 are the only rights granted under this LICENSE. No additional rights or licenses will be implied from the distribution or licensing of COVERED SOFTWARE under this LICENSE. Notwithstanding Section 2.1(1) above, no patent license is granted by a CONTRIBUTOR:

For any code that a CONTRIBUTOR has removed from COVERED SOFTWARE; or
For infringements caused by: (i) YOUR and any other third party’s modifications of COVERED SOFTWARE, or (ii) the combination of its CONTRIBUTIONS with other software (except as part of its CONTRIBUTOR Version); or
Under PATENT CLAIMS infringed by COVERED SOFTWARE in the absence of its CONTRIBUTIONS.

This LICENSE does not grant any rights in the trademarks, service marks, or logos of Gaussian, Inc. or any CONTRIBUTOR (except as may be necessary to comply with the notice requirements in Section 3.4).

2.4. Representation: Each CONTRIBUTOR represents that the CONTRIBUTOR believes its CONTRIBUTIONS are its original creation(s) or it has sufficient rights to grant the rights to its CONTRIBUTIONS conveyed by this LICENSE.

2.5. Fair Use: This License is not intended to limit any rights YOU have under applicable copyright doctrines of fair use, fair dealing, or other equivalents.

2.6. Conditions: Sections 3.1, 3.2, 3.3, and 3.4 are conditions of the licenses granted in Section 2.1.

3. Responsibilities

3.1. Distribution of Source Form: All distribution of COVERED SOFTWARE in SOURCE CODE FORM, including any MODIFICATIONS that YOU create or to which YOU contribute, must be under the terms of this License. YOU must inform recipients that the SOURCE CODE FORM of the COVERED SOFTWARE is governed by the terms of this License, and how they can obtain a copy of this License. YOU may not attempt to alter or restrict the recipients’ rights in the SOURCE CODE FORM.

3.2. Distribution of EXECUTABLE FORM: If YOU distribute COVERED SOFTWARE in EXECUTABLE FORM, including any MODIFICATIONS that YOU create or to which YOU contribute, then:

Such COVERED SOFTWARE must also be made available in Source Code Form, as described in Section 3.1, and YOU must inform recipients of the EXECUTABLE FORM how they can obtain a copy of such Source Code Form by reasonable means in a timely manner, at a charge no more than the cost of distribution to the recipient; and
YOU may distribute such EXECUTABLE FORM under the terms of this License, or sublicense it under different terms, provided that the license for the EXECUTABLE FORM does not attempt to limit or alter the recipients’ rights in the SOURCE CODE FORM, including any MODIFICATIONS that YOU create or to which YOU contribute, under this License.

3.3. Notices: YOU may not remove or alter the substance of any license notices (including copyright notices, patent notices, disclaimers of warranty, or limitations of liability) contained within the SOURCE CODE FORM of the COVERED SOFTWARE, except that YOU may alter any license notices to the extent required to remedy known factual inaccuracies.

3.4. Application of Additional Terms: YOU may choose to offer, and to charge a fee for, warranty, support, indemnity or liability obligations to one or more recipients of COVERED SOFTWARE. However, YOU may do so only on YOUR own behalf, and not on behalf of any CONTRIBUTOR. YOU must make it absolutely clear that any such warranty, support, indemnity, or liability obligation is offered by YOU alone, and YOU hereby agree to indemnify every CONTRIBUTOR for any liability incurred by such CONTRIBUTOR as a result of warranty, support, indemnity or liability terms YOU offer. YOU may include additional disclaimers of warranty and limitations of liability specific to any jurisdiction.

4. Inability to Comply Due to Statute or Regulation

If it is impossible for YOU to comply with any of the terms of this License with respect to some or all of the COVERED SOFTWARE due to statute, judicial order, or regulation then YOU must: (a) comply with the terms of this License to the maximum extent possible; and (b) describe the limitations and the code they affect. Such description must be placed in a text file included with all distributions of the COVERED SOFTWARE under this License. Except to the extent prohibited by statute or regulation, such description must be sufficiently detailed for a recipient of ordinary skill to be able to understand it.

5. Termination

5.1. The rights granted under this License will terminate automatically if YOU fail to comply with any of its terms. However, if YOU become compliant, then the rights granted under this License from a particular CONTRIBUTOR are reinstated (a) provisionally, unless and until such CONTRIBUTOR explicitly and finally terminates YOUR grants, and (b) on an ongoing basis, if such CONTRIBUTOR fails to notify YOU of the non-compliance by some reasonable means prior to 60 days after YOU have come back into compliance. Moreover, YOUR grants from a particular CONTRIBUTOR are reinstated on an ongoing basis if such CONTRIBUTOR notifies YOU of the non-compliance by some reasonable means, this is the first time YOU have received notice of non-compliance with this License from such CONTRIBUTOR, and YOU become compliant prior to 30 days after YOUR receipt of the notice.

5.2. If YOU initiate litigation against any entity by asserting a patent infringement claim (excluding declaratory judgment actions, counter-claims, and cross-claims) alleging that a CONTRIBUTOR VERSION directly or indirectly infringes any patent, then the rights granted to YOU by any and all CONTRIBUTORs for the COVERED SOFTWARE under Section 2.1 of this License shall terminate.

5.3. In the event of termination under Sections 5.1 or 5.2 above, all end user license agreements (excluding distributors and resellers) which have been validly granted by YOU or YOUR distributors under this License prior to termination shall survive termination.

6. Disclaimer of Warranty

COVERED SOFTWARE is provided under this License on an “as is” basis, without warranty of any kind, either expressed, implied, or statutory, including, without limitation, warranties that the COVERED SOFTWARE is free of defects, merchantable, fit for a particular purpose or non-infringing. The entire risk as to the quality and performance of the COVERED SOFTWARE is with YOU. Should any COVERED SOFTWARE prove defective in any respect, YOU (not any CONTRIBUTOR) assume the cost of any necessary servicing, repair, or correction. This disclaimer of warranty constitutes an essential part of this License. No use of any COVERED SOFTWARE is authorized under this License except under this disclaimer.

7. Limitation of Liability

Under no circumstances and under no legal theory, whether tort (including negligence), contract, or otherwise, shall any CONTRIBUTOR, or anyone who distributes COVERED SOFTWARE as permitted above, be liable to YOU for any direct, indirect, special, incidental, or consequential damages of any character including, without limitation, damages for lost profits, loss of goodwill, work stoppage, computer failure or malfunction, or any and all other commercial damages or losses, even if such party shall have been informed of the possibility of such damages. This limitation of liability shall not apply to liability for death or personal injury resulting from such party’s negligence to the extent applicable law prohibits such limitation. Some jurisdictions do not allow the exclusion or limitation of incidental or consequential damages, so this exclusion and limitation may not apply to YOU.

8. Litigation

Any litigation relating to this License may be brought only in the courts of a jurisdiction where the defendant maintains its principal place of business and such litigation shall be governed by laws of that jurisdiction, without reference to its conflict-of-law provisions. Nothing in this Section shall prevent a party’s ability to bring cross-claims or counter-claims.

9. Miscellaneous

This License represents the complete agreement concerning the subject matter hereof. If any provision of this License is held to be unenforceable, such provision shall be reformed only to the extent necessary to make it enforceable. Any law or regulation which provides that the language of a contract shall be construed against the drafter shall not be used to construe this License against a CONTRIBUTOR.

10. Versions of the License

This is the sole applicable version of this License. It is a modification of the Mozilla Public License version 2.0, but the Mozilla Foundation is not responsible for this version of the license and no modifications made to the Mozilla Public License apply to this contract.

Exhibit A – SOURCE CODE FORM License Notice

This source code is subject to the terms of the Gaussian Interface Code Public License, v. 1.0. A copy of this license should have been distributed with this file, but is also available on the Gaussian website, https://gaussian.com/public-licensev1.0.

If it is not possible or desirable to put the notice in a particular file, then YOU may include the notice in a location (such as a LICENSE file in a relevant directory) where a recipient would be likely to look for such a notice.

Downloads

You can download the Gaussian interfacing package here (gaussian.com/g16/gauopen_v2.zip). This is version 2 for Rev B.01; see the note for Rev A.03 below. You may need to right-click on the link to save the file in some browser configurations.

You can download the precompiled shared libraries for Python interface here (gaussian.com/g16/gauopen_v2-so.zip).

Once you unzip the archive, the resulting gauopen folder will contain descriptions of the structure of the interface files, the procedures for using them, open source code for use in interfacing, and example programs which illustrate the interfaces.

General documentation about the interfaces:

interface.txt: Description of the interfacing methods and examples.
unfdat.txt: Description of the matrix element file, which provides the basic interface between Gaussian and other programs.
LICENSE.txt: Modified version of the Mozilla open source license, which applies to all files in the directory.

Routines which provide access to the files in various languages. Details about the objects, methods, and calling sequences are in the comments in each file:

qcmatrixio.F: Low-level Fortran routines to read and write the matrix element file, used by both the Fortran and Python interfaces.
qcmatrix.F: Higher-level interfacing routines for use in Fortran programs.
QCMatEl.py, QCOpMat.py: Python object-oriented interface. QCOpMat.py provides an operator matrix object class for individual operator objects in the file, and QMatEl.py provides a class for the complete data file to matrix element files. Both of these use f2py to wrap the low-level Fortran routines and work with the Fortran unformatted version of the matrix element file. The matrix element file class also provides for running a Gaussian job to populate a matrix element object with additional data. Details on the objects and methods are in the comments in the files.
MatEl.pm, OpMat.pm, GauComplex.pm: Modules which provide a Perl object-oriented interface to matrix element files. These do raw C-style read and write calls to the file and work with the raw binary form of the matrix element file.
qc.make: Makefile which compiles the Fortran and Python interfaces and the example programs. In interface version 2, qc.makee tries to set the correct .so file name if Python 3.6 rather than 3.4 is used.

Example programs and scripts:

readmat.F, readmat.py, readmat.pl: Simple programs to read a matrix element file and print the contents.
writemat.F, writemat.py, writemat.pl: Simple programs which use internally stored data to create a matrix element file.
domp2.F, domp2.py, domp2.pl: Recover orbital energies and MO integrals from the file and compute the MP2 energy.
f2o2a.gjf, f2o2b.gjf, f2o2c.gjf, f2o2d.gjf, f2o2e.gjf, f2o2.gjf: Input files for Gaussian to produce matrix element files read by the domp2 examples.
pyquante2-interface.py: A replacement for the one and two electron integral modules in the PyQuante2’s program which generates a minimal matrix element file from PyQuante2 data on a molecule. It runs Gaussian to add one and two electron integrals to the file, and then returns the integrals in the form used by PyQuante2.

Python library file name utility:

cksoname: Python library file names vary considerably between Python 3.4 and 3.6, between different hardware/operating system environments, and according to the exact installation method used to install the software. This script tries to find a .so in the Python tree in order to display what a typical name looks like for the local installation. You will need to name the provided gauopen shared object file to conform to the convention in use.

Using the Current Files with Rev A.03

The files in the download archive will work normally with Rev A.03 with one exception. When running Gaussian 16 from Python, if you use any of the methods for a matrix element file object in order to update the matrix element file and run Gaussian 16—i.e., the usual method update() or the underlying rungau() or makegauinp() methods—then you need to add the Python keyword argument revision="a03" when invoking the method in order to have it generate the input file required for Rev A.03, rather than using the command-line options mechanism introduced in Rev B.01 which is now the default. You can also download the Rev A.03 build of version 1 of the interface files here.

Release History

1 June 2018: Version 2.0
This version of the interface package:

Fixes problems in returning arrays holding complex numbers in Python as well as a problem in writing the matrix element file from Python when the object contained 2-electron integrals.
Addresses the multiple naming conventions for Python library files by setting __version__ in Python modules.
Provides precompiled shared libraries for the Python interface for systems lacking a Fortran compiler. See the file so.list in the zip archive for information about the appropriate file names for various Python versions in common hardware+OS environments.

25 February 2018: Version 1.1 for Gaussian 16 Rev B.01
Updated for this revision of Gaussian 16. Not compatible with Gaussian Revision A.03.

5 February 2017: Version 1.0
Initial release.

Last updated on: 1 June 2018 [G16 Rev B.01].


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