Program Development Features

This section documents keywords and options useful for developers who are extending and/or interfacing to Gaussian 09. It also discusses non-standard routes and the determination of the standard orientation.

Program Development-Related Keywords

The keywords and options described here are useful for developing new methods and other debugging purposes, but are not recommended for production level calculations.


We discuss here the general use of Restart, designed for debugging. See the Restart section for production use. This keyword restarts a calculation by reusing the read-write file. The form Restart L1 reuses the read-write file but generates a new route.

Restarts using the original route can specify the occurrence of a particular link and whether to clean up or retain overlay and link-volatile files using the following syntax:

#P Restart [Ln[(m)]] [Clean|KeepOverlay|KeepAll]

When all parameters are specified, the job restarts at the mth occurrence of Link n. Clean requests that all routine and overlay volatile files be removed by Link1, KeepOverlay requests that overlay-volatile files be retained but not link-volatile ones, and KeepAll retains everything. The default is to KeepAll if the read-write file is set up for an intra-link restart and Clean otherwise.


This keyword controls various details of the operating system interface. The options are standard, but not all are implemented (or even relevant!) in every version.

FileIODump   Dump FileIO tables at the end of each link. FDump is a synonym for this keyword.
TimeStamp   Turn on time stamping. TStamp is a synonym for this keyword.
FileIOPrint   Turn on additional debug print in FileIO.
Synch   Currently a no-op (appears in a few test jobs).
NoDFTJ   Turn off use of the pure Coulomb term for non-hybrid DFT (seldom useful in production jobs).
AbelianOnly   Force the use of only abelian symmetry (seldom useful in production jobs).
NoPackSort   Turn off packing addresses into 32-bits during sorts, even if the address space being sorted is < 231 (seldom useful in production jobs).

This option sets the maximum amount of memory which will be dynamically allocated. MDV and Core are synonyms for IOp2.

This sets the standard debug print option as specified.For example, the following sets IOp(33) to 3 in all invocations of overlay 2, and IOp(33) to 1 in all invocations of overlay 7:


The Gaussian 09 IOps Reference also documents all internal options (IOps). They are also documented on our web site:


The following options are used for debugging:
KeepMicro   Keep all EE centers in CPHF, even for Opt=CalcFC or Opt=CalcAll with non-quadratic microiterations, where atoms that are not used in internal coordinates need not be included in the CPHF.
NoReuse   Do not reuse the electric field CPHF solution in the 2nd (nuclear) CPHF during frequency calculations. The default is ReUse.
XY   Treat real and imaginary perturbations together. The opposite is NoXY, which does them separately. The default is to treat them separately if nuclear perturbations are also being done, but to treat them together if there are only electromagnetic perturbations.
ZVector   Use the Z-Vector method [Diercksen81, Diercksen81a, Handy84] for post-SCF gradients. Allowed and the default if Hartree-Fock 2nd derivatives are not also requested. The NoZVector keyword says to use the full 3 × NAtoms CPHF for post-SCF gradients.

The following options are available for debugging:
LMax=N   Specifies the maximum order multipole. The default is 25.
Levels=N   Specifies the number of levels to use in the FMM. The default is 8 for molecules and is adjusted dynamically for PBC.
Tolerance=N   Specifies the accuracy level as 10-N. The default values for N are 11 except for pass 0 of the SCF where it is 7.
JBoxLen=N   Sets the minimum box length (size) to N/1000 Bohrs when doing J. By default, N is 2.5. The maximum of JBoxLen and KBoxLen is used if J and K are done at the same time. BoxLen is a synonym for JBoxLen.
KBoxLen=N   Sets the minimum box length (size) to N/1000 Bohrs when doing K. By default, N is 0.75. The maximum of KBoxLen and JBoxLen is used if K and J are done at the same time.
AllNearField   Turn on all near-field in FMM.
NoParallelCPHF   Forbid parallel execution in FMM during the CPHF phase. NoParCPHF is a synonym for this option.

The following options are used for debugging:
CNDO   Do calculation in main code using CNDO/2 integrals.
INDO   Do calculation in main code using INDO/2 integrals.
ZIndo1   Do calculation in main code using ZIndo/1 integrals.
ZIndoS   Do calculation in main code using ZIndo/S integrals.
DPRISM   Use the PRISM algorithm [Gill94] for spdf integral derivatives. This is the default.
Rys1E   Evaluate one-electron integrals using the Rys method [Dupuis76, King76, Rys83], instead of the default method. This is necessary on machines with very limited memory.
Rys2E   If writing two-electron integrals, use Rys method (L314) [Dupuis76, King76, Rys83, Schlegel84]. This is slower than the default method, but may be needed for small memory machines and is chosen by default if regular (non-Raffenetti) integrals are requested (by the NoRaff option).
DSRys   Use scalar Rys integral derivative code. Can combine with Berny for df only using Rys.
Berny   Use Berny sp integral derivative and second derivative code (L702).
Pass   Pass specifies that the integrals be stored in memory via disk, and NoPass disables this. Synonymous with SCF=[No]Pass, which is the recommended usage.
NoJEngine   Forbid use of special Coulomb code.
NoSP   Do not use the special sp integral program (L311) when writing integrals to disk.
RevDagSam   Reverse choice of diagonal sampling in Prism.
NoSchwartz   Do not use Schwartz integral estimates (only use the heuristic set). Schwartz says to use the Schwartz integral estimates in addition to the heuristic set. The default is to use both.
RevRepFock   Reverse choice of Scat20 vs. replicated Fock matrices.
NoDFTCut   Turn off extra DFT cutoffs.
SplitSP   Split AO S=P shells into separate S and P shells. NoSplitSP is the default.
SplitSPDF   Split AO S=P=D and S=P=D=F shells into S=P, D, and F. NoSplitSPDF is the default.
SplitDBFSPDF   Split density S=P=D and S=P=D=F into S=P, D, and F. NoSplitDBFSPDF is the default.
NoGather   Forbid use of gather/scatter digestion, even when processing small numbers of density matrices. Splatter is a synonym for this option.
ForceNuc   Do nuclear-electron Coulomb with electron-electron.
SepJK   Do J and K in HF/hybrid DFT separately for testing.
Seq2E   Set up for parallel 2 electron integral evaluation but then do not run in parallel (for debugging).
SeqXC   Set up for parallel 2 electron integral evaluation but then do not run in parallel (for debugging).
SeqLinda   Cause Linda workers to run sequentially. Currently just makes the Linda workers other than the master run simultaneously but before the master.
BigAtoms   Make all atom sizes large in XC quadrature.
BigShells   Make all shell sizes large in XC quadrature.
NoSymAtGrid   Do not use (Abelian) symmetry to reduce grid points on symmetry-unique atoms.
LinMIO   Convert to linear storage in FoFCou for testing.
RevDistanceMatrix   Reverse choice of whether to precompute distance matrix during numerical quadrature. The default is to precompute for molecules but not for PBC.
NoDynParallel   Turn off dynamic work allocation.

The following options are used for debugging:
Loose   Sets the cutoff to 5 * 10-5.
Medium   Sets the cutoff to 5 * 10-7. This is the default for semi-empirical methods.
Tight   Sets the cutoff to 1 * 10-10. This is the default for DFT methods.
N   Sets the cutoff to 1 * 10-N.


This requests that additional links be executed. They are added to all instances of their overlay after the regular links. For example, ExtraLinks=L9997 will cause each instance of overlay 99 to include links 9999 (by default) and 9997, in that order.

This command requests that extra overlay cards be read in non-standard route format and inserted into the standard route immediately before the final (overlay 99) card.

Skip initial overlay cards in the route. Skip=OvNNN skip until first occurrence of overlay NNN. Skip=M skip first M cards.

This specifies alternate routes through the program.
L123   Use L123 instead of L115 for IRC. This is the default for IRC, except for IRCMax jobs.
L402   Use old link 402 code for semi-empirical.
L503   Use link 503 for SCF.
L506   Use link 506 for ROHF.


If a combination of options or links is required which is drastically different than a standard route, then a complete sequence of overlays and links with associated options can be read in. The job-type input section begins with the line:

# NonStd

This is followed by one line for each desired overlay, in execution order, giving the overlay number, a slash, the desired options, another slash, the list of links to be executed, and finally a semicolon:


For example:


specifies a run through the links 702, 703, and 716 (in this order), with option 5 set equal to 3 and option 7 equal to 4 in each of the links. If all options have their default value, the line would be


A further feature of the route specification is the jump number. This is given in parentheses at the end of the link list, just before the semicolon. It indicates which overlay line is executed after completion of the current overlay. If it is omitted, the default value is +0, indicating that the program will proceed to the next line in the list (skipping no lines). If the jump number is set to -4, on the other hand, as in


then execution will continue with the overlay specified four route lines back (not counting the current line).

This feature permits loops to be built into the route and is useful for optimization runs. An argument to the program chaining routine can override the jump. This is used during geometry optimizations to loop over a sequence of overlay lines until the optimization has been completed, at which point the line following the end of the loop is executed.

Note that non-standard routes are not generally created from scratch but rather are built by printing out and modifying the sequence produced by the standard route most similar to that desired. This can be accomplished most easily with the testrt utility.

A Simple Route Example. The standard route:


causes the following non-standard route to be generated:


The resulting sequence of programs is illustrated below:

A Simple Route Sequence
A Simple Route Sequence

The basic sequence of program execution is identical to that found in any ab initio program, except that Link 1 (reading and interpreting the route section) precedes the actual calculation, and that Link 9999 (writing to the checkpoint file) follows it. Similarly, an MP4 single point has integral transformation (links 801 and 804) and the MP calculation (link 913) inserted before the population analysis (Link 601) and Link 9999. Link 9999 automatically terminates the job step when it completes.

A Route Involving Loops. The standard route:

# RHF/STO-3G Opt

produces the following non-standard route:

 1      1/18=20,19=15,38=1/1,3;
 2      2/9=110,12=2,17=6,18=5,40=1/2;
 3      3/6=3,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3;
 4      4//1;
 5      5/5=2,38=5/2;
 6      6/7=2,8=2,9=2,10=2,28=1/1;
 7      7//1,2,3,16;
 8      1/18=20,19=15/3(2);
 9      2/9=110/2;
10      99//99;
11      2/9=110/2;
12      3/6=3,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3;
13      4/5=5,16=3/1;
14      5/5=2,38=5/2;
15      7//1,2,3,16;
16      1/18=20,19=15/3(-5);
17      2/9=110/2;
18      6/7=2,8=2,9=2,10=2,19=2,28=1/1;
19      99/9=1/99;

The resulting sequence of program execution is illustrated below:

A Route Involving Loops
A Route Involving Loops

Several considerations complicate this route:

The first point has been dealt with by having two basic sequences of integrals, guess, SCF, and integral derivatives in the route. The first sequence includes Link 101 (to read the initial geometry), Link 103 (which does its own initialization), and has options set to tell Link 401 to generate an initial guess. The second sequence uses geometries produced in Link 103 in the course of the optimization, and has options set to tell Link 401 to retrieve the wavefunction from the previous geometry as the initial guess for the next.

The forward jump on the eighth line has the effect that if Link 103 exits normally (without taking any special action), the following lines (invoking Links 202 and 9999) are skipped. Normally, in this second invocation of Link 103, the initial gradient will be examined and a new structure chosen. The next link to be executed will be Link 202, which processes the new geometry, followed by the rest of the second energy+gradient sequence, which constitutes the main optimization loop. If the second invocation of Link 103 finds that the geometry is converged, it exits with a flag which suppresses the jump, causing Links 202, 601 and 9999 to be invoked by the following lines and the job to complete.

Lines 11-16 form the main optimization loop. This evaluates the integrals, wavefunction, and gradient for the second and subsequent points in the optimization. It concludes with Link 103. If the geometry is still not converged, Link 103 chooses a new geometry and exits normally, causing the backward jump on line 16 to be executed, and the next line processed to be line 11, beginning a new cycle. If Link 103 finds that the geometry has converged, it exits and suppresses the jump, causing the concluding lines (17-19) to be processed.

The final instance of Link 601 prints the final multipole moments as well as the orbitals and population analysis if so requested. Finally, Link 9999 generates the archive entry and terminates the job step.

MP and CI optimizations have the transformation and correlation overlays (8 and 9) and the post-SCF gradient overlays (11 and 10, in that order) inserted before overlay 7. The same two-phase route structure is used for numerical differentiation to produce frequencies or polarizabilities.

The route for Opt=Restart is basically just the main loop from the original optimization, with the special lines for the first step omitted. The second invocation of Link 103 is kept and does the actual restarting.

Standard Orientation Conventions

Before a calculation is performed, a molecule can be reoriented to a different coordinate system, called the standard orientation, with the use of molecular symmetry. In geometry optimizations, reorientation occurs at every step; the program then checks if the standard orientation of a molecule has flipped by 180 degrees during an optimization and avoids the flip. This avoids jumps when animating optimizations, IRCs, etc. in GaussView and improves SCF convergence.

This section describes the goals, factors to consider, and various rules for positioning axes for the standard orientation of molecules.


The goals for selecting conventions for standard orientation are:


The factors that should be considered for standard orientation are:


Criteria for rotating and aligning an axis are listed below. If rotation is required to meet one of these criteria, it should be a 180 degree rotation about the X, Y, or Z axis, defined as follows:

X  Rotate about Y
Y  Rotate about Z
Z  Rotate about X

An axis of rotation or a principal axis of charge can be aligned with a Cartesian axis in one of two ways—either parallel or antiparallel, depending on the successive application of the following tests until a definite result is achieved:


In the absence of any other rules, the principal axis corresponding to the largest principal moment of charge must be aligned with the highest priority Cartesian axis available. Individual point groups have specific considerations:

Cs   The molecular plane must be made coincident with the XY plane. Note that although this convention conflicts with Mulliken’s suggestion, it is consistent with the character tables of Cotton and Herzberg. The molecule is then rotated about the Z axis according to the rules given below for Cn molecules.
C2v   The molecular plane is placed in the YZ plane, following Mulliken’s recommendation for planar C2v molecules. The following tests are successively applied for non-planar molecules: (1) The mirror plane with the most atoms is put in the YZ plane; (2) The mirror plane with the most non-hydrogen atoms is put in the YZ plane; (3) The mirror plane with the lowest numbered atom is made coincident with YZ. Finally, the axes of charge rules are applied (as described above).
Planar, D2h   Following Mulliken’s recommendation, the molecular plane is placed in the YZ plane. The molecule is rotated about the X axis so that the Z axis can pass through either the greater number of atoms, or, if this is not decisive, the greater number of bonds.
Cn   Follow the rules for general symmetric top molecules.
Ci   Translate but do not reorient.
C1   Translate but do not reorient.


Symmetric top molecules are distinguished by having two of three moments of inertia equal. The third moment can thus be uniquely identified as the reference axis and the point group is analyzed by considering circular sets of atoms.

The following rules are applied for symmetric top molecules:


Spherical top molecules are distinguished by having their equal moments of inertia and can be characterized by identifying spherical sets of atoms.

A spherical-set of atoms is composed of atoms which are equidistant from the origin and have the same atomic number. Spherical-sets should be ordered in terms of increasing distance from the origin and of increasing atomic number at any one distance. The key atom is the lowest numbered atom in the first spherical-set.

Although not generally the case, it is possible, with appropriate geometric constraints, to have D2d, D2h, or D2 molecules that are symmetric tops. Such molecules have three perpendicular two-fold axes that are aligned with the X, Y, and Z axes in accordance with the rules given above.

RWF Numbers

The following is a list of read-write files. Those that are permanently on the checkpoint file are marked with the letter P, and those that are temporarily on the checkpoint file are marked with the letter T. T files are saved for use in restarting an optimization or numerical frequency run, but are deleted when the job step completes successfully.

P501Gen array.
P502/LABEL/—Title and atomic orbital labels.
 503Connectivity information (MxBond,0),NBond(NAtoms),IBond(MxBond,NAtoms),RBond(MxBond,NAtoms), where arrays are rounded to a multiple of IntPWP.
 504Dipole derivative matrices (NTT,3,NAt3).
P505Array of copies of /Gen/ from potential surface scan.
P506Saved basis set information before massage, uncontraction, etc.
P507ZMAT/ and /ZSUBST/.
P508 /IBF/ Integral Bugger Format.
 509Incomplete integral buffer.
T510/FPINFO/ Fletcher-Powell optimization program data.
P511/GRDNT/ energy, First and second derivatives over variables, NVAR.
P512Pseudo-potential information.
P513/DIBF/ integral derivative buffer format.
 514Overlap matrix, optionally followed by absolute overlap and absolute overlap over primitives.
 515Core-Hamiltonian. There are four matrices here: H(α), the α core Hamiltonian; H(β), the β core Hamiltonian; G'(α), the α G' contribution to Fock matrix; G'(β), the β G' contribution to Fock matrix. H(α) and H(β) differ only if Fermi contact integrals have been added. The G' matrices are for perturbations which are really quadratic in the density (and hence have a factor of 1/2 in their contribution to the energy as compared to the true one-electron terms) but which are computed externally to the SCF.
 516Kinetic energy and modifications to the α and β core Hamiltonian. These include ECP terms, Douglas-Kroll-Hess corrections, multipole perturbations and Fermi contact perturbations. The latter are used for calculations in which the nuclear and electronic Coulomb terms are computed together, such as the Harris functional and PBC calculations. For semi-empirical, holds the core Hamiltonian without nuclear attraction terms for use in the initial guess.
 517Fermi contact integrals.
T519Common /OptEn/—optimization control for link 109.
T520Electronic state: count and packed string (1+9 integers).
P521Electronic state: count and packed string (1+9 integers).
P522Eigenvalues, alpha and if necessary, beta.
 523Symmetry assignments.
P524MO coefficients, real alpha.
P525(no longer used)
P526MO coefficients, real beta.
P527(no longer used)
T528SCF density matrix, real alpha.
T529(no longer used)
T530SCF density matrix, real beta.
T531(no longer used)
T532SCF density matrix, real total.
T533(no longer used)
T534SCF density matrix, real spin.
 535(no longer used)
 536Fock matrix, real alpha.
 537Fock matrix, imaginary alpha.
 538Fock matrix, real beta.
 539Fock matrix, imaginary beta.
 540Molecular alpha-beta overlap (U), real.
 541Molecular alpha-beta overlap (U), imaginary.
T542Pseudo-potential information.
T543Pseudo-potential information.
T544Pseudo-potential information.
P545/ORB/ - window information.
 546Bucket entry points.
 547Eigenvalues (double precision with window: always alpha and beta, even in RHF case).
P548MO coefficients (double precision with window, alpha and if necessary beta). Complex if necessary.
 549Molecular orbital alpha-beta overlap, double precision with window.
T550Potential surface scan common block.
T551Symmetry operaiton info (permutations, transformation matrices, etc.)
P552Character strings containing the stoichiometric formula and framework group designation.
T553Temporary storage of common/gen/ during FP optimizations.
T554Alternate starting MO coefficients, from L918 to L503, real alpha. Also MO coefficients in S-1/2 basis for L509 and rotation angles from L914 to L508.
 555Alternate starting MO coefficients, from L918 to L503, imaginary alpha.
T556Alternate starting MO coefficients, from L918 to L503, real beta. Also MO coefficients in S-1/2 basis for L509 and rotation angles from L914 to L508.
 557Alternate starting MO coefficients, from L918 to L503, imaginary beta.
 558Saved HF 2nd derivative information for G1, G2, etc.
 559Common /MAP/.
 560Core-Hamiltonian (a. o. basis) with 2 j - k part of deleted orbitals added in. (i.e. frozen core).
P561External point charges or SCIPCM informations.
P562Symmetry operations and character table in full point group.
T563Integer symmetry assignments (α).
T564Integer symmetry assignments (β).
T565Lists of symmetry equivqlent shells and basis functions.
T566Unused in G09.
T567GVB pair information (currently dimensioned for 100 paired orbitals).
P568Saved hamiltonian information from L504 and L506.
P569Saved read-in window.
P570Saved amplitudes (IAS1,IAS2,IAD1,IAD2,IAD3; only IAS1 and IAD2 for closed-shell).
 571Energy weighted density matrix.
 572Dipole-velocity integrals <Phi|Del|Phi'>, X, Y, and Z, followed by R × Del integrals (R × X, R × Y, R × Z).
 573More SCIPCM information.
T574/MSINFO/ Murtaugh-Sargent program data.
T575/OPTGRD/ Gradient optimization program data for L103, L115, and L509.
T576/TESTS/ Control constants in L105.
T577Symmetry adapted basis function data.
T578A logical vector indicating which MO’s are occupied.
T579NEQATM (NATOMS*NOP2) for symmetry.
T580NEQBAS (NBASIS*NOP2+NBas6D*NOp2) for symmetry.
T581NSABF (NBASIS*NOP2) for symmetry. Followed by matching integer character table, always (8,8).
T582MAPROT (3*NBASIS) for symmetry.
T583MAPPER (NATOMS) for symmetry.
P584FXYZ (3*NATOMS) cartesian forces. During PSCF gradient runs, there will be two arrays here: first the PSCF gradient, then the HF only component (needed for PSCF with HF 2nd deriv).
P585FFXYZ (NAT3TT) cartesian force constants (lower triangle).
T586Info for L106, L110, and L111.
T587L107 (LST) data.
 588Sx over cartesians in the ao basis.
 589Hx over cartesians in the ao basis.
 590F(x) over cartesians in the ao basis (all α, followed by all β for UHF) (without CPHF terms).
 591 U1(A,I) -- MO coefficient derivatives with respect to electric field and nuclear coordinates.
 592Electric field and nuclear P1 (AO basis).
 593 Electric field and nuclear W1 (AO basis).
 594Electric field and nuclear S1 (MO basis).
 595Magnetic field U1(A,I) -- Del(X,Y,Z) then R × (X,Y,Z), 6 α followed by 6 β.
 596Full MO Fock derivatives in the MO basis, including CPHF terms.
P597Configuration changes for Guess=Alter.
 598User Name.
 599Density basis set info: NDBFn, NVar, U0, DenBfn(4,NDBfn), ITypDB(NDBfn), Var(NVar), IJAnDB(NDBfn), IVar(4,NDBfn).
 600Saved data for intra-link restart.
P601Saved structures, and possibly forces and force constants along reaction path. All structures, then all forces, then all force constants.
 602Post-SCF two-particle density matrix.
P603Density Matrices at various levels of theory.
T604common /drt1/ from drt program ... misc integer ci stuff, followed by variable dimension drt arrays.
P605Atomic charges from Mulliken Populations, ESP fits, etc. Bitmap followed by 0 or more NAtoms arrays. Bits 0/1/2/3/4 Mulliken/ESP-fit/Bader/NPA/APT.
 606SCF orbital symmetries in Abelian point group. Alpha and, if necessary, beta, full set followed by windowed set.
 607Window’d orbital symmetries like rw 606 (always alpha and beta).
 608IBF for sorted integrals (normally on SAO unit).
 609Bit map for sorted integrals (normally on SAO unit).
 610Sorted AO integrals (normally on SAO unit).
 611NTT maps for sorted integrals (normally on SAO unit).
 612Some 1E generators for direct CI matrix element generation.
 613Some more 1E generators for direct CI matrix element generation.
 614Configuration information for CAS-MP2.
 615-616Used for CAS-MP2.
 617Spin-orbit integrals.
P618Nuclear coordinate third derivatives.
P619 Electric field derivatives: 1 WP word bit map, dipole, dipole derivative, polarizability, dipole 2nd derivatives, polarizability derivatives, hyperpolarizability.
 620Magnetic field derivatives for GIAOs.
 621Susceptiblity and chemical shift tensors.
 622Partial overlap derivatives (<Mu|dNu/da>, NBasis*NBasis*NAt3).
P623Born-Oppenheimer wavefunction derivatives (<Phi|d2Phi/dadb> for electronic Phi and a,b nuclear, NAt3TT).
 624Unused in G09.
 625Expansion vectors and AY products from CPHF, in the order Y α, AY α, Y β, AY β.
 627MCSCF MO Lagrangian (NTT).
 629AO 2PDM (shell order).
T630MCSCF information.
 631Post-SCF Lagrangian (TA, then TB if UHF).
 632O*V*3*NAtoms, followed by O*V*NVar d2E/d(V,O)d(XYZ,Atom).
P633Excited-state CI densities.
T634SCF Restart information (alpha, then possibly beta MOs).
P635CIS and CASSCF CI coefficients and restart information.
 636NBO analysis information.
 637Natural orbitals generated by link 601.
 640MCSCF data or CIS AO Tx’s for 2nd derivatives.
 641MCSCF data for 2nd derivatives.
 642MCSCF data for 2nd derivatives.
 643MCSCF data for 2nd derivatives.
 644MCSCF data for 2nd derivatives.
 645MCSCF data for 2nd derivatives.
 646MCSCF data for 2nd derivatives.
 647MCSCF data for 2nd derivatives.
 648MCSCF data for 2nd derivatives.
 649Eigenvalue derivatives (non-canonical form even if done canonically).
 6502PDM derivatives, (LenTQ,NDeriv,ShellQuartet) order.
 651Full U’s, canonical or non-canonical as requested.
 652Generalized density derivatives for the current method (NTT,NDeriv,IOpCl+1).
 653Lagrangian derivatives for the current method (NTT,NDeriv,IOpCl+1).
 656Non-symmetric S1 and S2 parts of Lagrangian for MP2 or CIS second derivatives.
 657t*Ix and t*Ix/D matrices from L811 for L1112.
 658L(x) from L1111.
 659MO correlated W for correlated frequencies.
 6602nd order CPHF results: Pia,xy, Sxy, Fxy (complete) all in MO basis, PSF α then PSF β if UHF.
 661Computed electric field from L602.
 662Points for electrostatic evaluation.
T663Saved information for L117 and L124.
 664Spin projection data.
P665Redundant coordinate information.
 666(no longer used)
 667CIS AO Fock matrix.
 668CIS Gx(T) matrices.
 669Saved /ZMat/ and /ZSubst/ during redundant optimzations.
P670New format basis set data (compressed /B/).
P671New optimization (L103/L104) data.
P672Unused in G09.
 673Global optimization data.
 674ONIOM internal data.
 675Saved files for LS during ONIOM.
 676Saved files for MS during ONIOM.
 677Saved files for LM during ONIOM.
 678Saved files for HS during ONIOM.
 679Saved files for MM during ONIOM.
 680Saved files for LL during ONIOM.
 681Saved files for HM during ONIOM.
 682Saved files for ML during ONIOM.
 683Saved files for HL during ONIOM.
 684SABF information for DBFS: equivalent to files 577 and 581 for AOs.
 685Cholesky U, or transformation to surviving basis functions.
 686Cholesky U-1.
 687Molecular mechanics parameters.
 688Density in orthogonal basis (α spin) for ADMP or sparse SCF.
 691Saved initial files during ONIOM (gridpoint 17, hence 674+17=691).
 694Permutation applied to MOs for post-SCF symmetry.
 695 Magnetic properties.
 696Saved magnetic field density derivatives.
 698Saved initial structure during geometry optimization, in standard orientation, also used for constraints with the force constants following the structure.
 699Density in orthogonal basis (β spin) for ADMP or sparse SCF.
 700Saved /Mol/ for ONIOM.
 701Saved Trajectory/IRC/Optimization history.
 702Fit density for Coulomb.
 703Fit density for Coulomb.
 704Saved XC contribution to electric field F(xa) for polar derivatives.
P710Basic PCM information.
P711Other PCM data.
P712Non equilibrium data for PCM.
 713Saved information for RFO with ONIOM microiterations.
 714 Saved model system information for ONIOM microiterations.
 715 Saved rigid fragment information for ONIOM microiterations.
T716Saved copy of basis set data for counterpoise.
T717Saved copy of ECP data for counterpoise.
T718Saved copy of fitting basis for counterpoise.
 719Saved DiNa information.
P720Saved DiNa information.
 721Frequency-dependent properties.
 722Derivatives of frequency-dependent properties.
 723Density fitting matrices (metrics).
 724Density fitting basis (same format as /B/).
 725DBF symmetry information (NEqDBF(NDBF,NOp2),NEqDB6(NDBF6D,NOp2)).
 726DBF shell symmetry information (NEqDBS(NDBShl,NOpAll)).
 727F(x)(P-Pfit) for density fitting second derivatives.
 728PBC cell replication information.
 729Alternate new guess during optimizations.
 730Counterpoise input specification.
 731Counterpoise intermediate data.
 732Basis set for finite nuclei.
 733PBC Cell scalars and integer cell indices.
 734State-specific input parameters for SAC-CI.
 735Excitation lables of SAC and SAC-CI.
 736Eigenvalues and eigenvectors of SAC and SAC-CI.
 737H matrices and their indices of non-zero elements used for SAC/SAC-CI.
 738Saved atomic parameters for DFTB/EHTSC.
 739Temporary storage for imaginary core Hamiltonian perturbations.
 740Orbital information for SAC/SAC-CI gradients and PES by GSUM.
 741MOD Orbital information for SAC gradients.
 742Saved quadrature grid.
 743 Alpha Fock matrices in orthonormal basis for ADMP, also alpha HF Fock matrix for non-HF post-SCF.
 744Beta Fock matrices in orthonormal basis for ADMP, also beta HF Fock matrix for non-HF post-SCF.
 745K-integration mesh information.
 746Eigenvalues and orbitals at all k-points.
 747Information for external low-level calculations for ONIOM.
 748TS vector information for ONIOM TS optimizations.
 749Conical intersection information for ONIOM.
 750Not used in G09.
 751Temporary storage for SO ECP integrals.
 752Pseudo-canonical MO Fock matrix for ROMP and ROCC.
 753Data for FD polar derivatives.
 754Saved PCM charge derivatives.
 755PCM inverse matrices.
 756Charge information for ONIOM.
 757MO:MO embedding charge data for L924.
 758Derivatives of embedding charges, when computed explicitly.
 759Basis set info for density embedding.
P760Full set of pseudocanonical orbitals for RO.
 761Charges from external PCM iterations (both L117 and L124).
 762Saved weights for non-symmetric Mulliken analysis.
 763File for FC/HT integrals.
 764File for FC/HT integrals.
P765Saved normal modes.
 766Saved QuadMac vectors (temporary).
 767CIS coefficients reordered by symmetry.
 768Semi-empirical parameters.
 769Saved MOs during numerical differentiation.
P770Saved ground-to-excited state energies and transition moments.
 771EOM iteration information.
 772Symmetry operations and character table in Abelian point group.
 989Multi-step job information (1000 reals and 2000 integers).
 990KJob info in some implementations.
 991Holds file names, ID’s and save flags.
 992Used for link substitution information in some implementations.
 999Overlay data.


Last update: 21 April 2014