27-Jan-2021 Parallel NRT implemented (but not for Windows) 15-Dec-2020 Rewrite portions of G09NBO, G16NBO, and NEDA that confuse gfortran 7-9 (and perhaps 6). 4-Dec-2020 Disable symmetry when conflicts occur 21-Jul-2020 Evaluate NRT formal charges 20-Jul-2020 Unlimit NRT cycles by default 10-Jul-2020 Tighten threshold for determining point group symmetry 1-Jul-2020 Support Intel Xeon, Core2, AMD for NBO7W 19-Jun-2020 Charge default diagonalizer from SVD to tridiagonal 9-Jun-2020 Fix GenNBO for DOS-formatted FILE47 with Portland Group 8-Jun-2020 Add RNBO labels to FILE46 30-May-2020 Fix NaN issues with SVD diagonalizer 20-May-2020 Implement dynamic memory allocation (environment variable NBOMEM) for GenNBO, G09NBO, and G16NBO interface programs 13-May-2020 Fix Th point group symmetry 5-Apr-2020 Print selected resonance structures using NRTPR 22-Mar-2020 Fix normalization issue with RNBOs 11-Mar-2020 Ensure NLMO rotations move density into Lewis orbitals 10-Mar-2020 Change default diagonalizer from Jacobi to SVD 22-Jan-2020 G16NBO interface handles up to 4000 basis functions 21-Jan-2020 Fix electron leakage in FIXDM 19-Jan-2020 Resolve linear dependence discarding symmetry-equivalent shells on PNAOs 19-Nov-2019 Reduce tolerence for linear dependence in OWSO to 1e-13 8-Sep-2019 Fix NEDA for G16W C.01 1-Sep-2019 Generate long-bonded structures using NRTLONG 27-Aug-2019 Add missing gaunbo7 script to bin distributions 18-Jul-2019 Fix a few print bugs in NPEPA 8-Jun-2019 Fix S2n point group symmetry 3-Jun-2019 NEDA implemented with G16 Rev C.01 17-May-2019 Revert to C1 symmetry in NRT on symmetry failure 28-Mar-2019 Revert to gfortran 5.5 for Linux and OSX 30-Jan-2019 Disable query for $NPEPA in Orca 2-Jan-2019 Fix dynamic memory allocation for i8 NBO7 under Windows 13-Dec-2018 Disable query for $NPEPA in Molpro 23-Nov-2018 Fix open-shell NRT covalencies and electrovalencies 15-Nov-2018 NBO7 release 16-May-2018 Discard DAF on failure 23-Apr-2018 Exact hybrid projection used in NBO search algorithms 31-Mar-2018 Fix $CHOOSE failure 24-Mar-2018 G09NBO and G16NBO interfaces made more memory efficient 17-Mar-2018 Fix integer*8 Hollerith issues with labels 11-Mar-2018 G16NBO interface is compatible with G16 B.01 28-Feb-2018 Total density (not spin densities) determines NAO labels 20-Feb-2018 Established standard for AO normalizations for FILE31 14-Feb-2018 Fix small bug in Cartesian h transformation 25-Jan-2018 XML=PRINT writes XML output to the NBO output file 23-Jan-2018 Enable h functions for GAMESS/NBO6 interface 2-Jan-2018 Enable $INCLUDE files in FILE47 input for gennbo 2-Jan-2018 Replace BD/BD* Lewis orbitals by LP/LP using directed search 2-Jan-2018 Implement MOLUNIT molecular units keyword 1-Dec-2017 Fix error in NAODTL orthogonality tests 6-Nov-2017 Corrected evaluation of D(W) in NRT 4-Nov-2017 Tighten NAO threshold to avoid discarding occupied MOs 4-Sep-2017 Reset minimum occupancy threshold for NBO search to 1.5 4-Sep-2017 Write FILE47 with i6 integers 15-Aug-2017 Fix NRTLST keyword 23-Jun-2017 Write $NRTSTR keylists to external file on request (NRTSTR) 14-Jun-2017 Discard spherical contaminants from GAMESS densities 7-May-2017 Copy FILE from $NBO to archive file 3-Feb-2017 Remove spurious NAO energies from open-shell SCF analysis 7-Jan-2017 Modified NAO algorithm is now the default. The algorithm orthogonalizes core before valence before Rydberg orbitals 3-Nov-2016 Fix parsing of matrix element file for Gaussian-16 26-Oct-2016 Fix open-shell covalency and electrovalency values for diatomics 1-Sep-2016 Implement dynamic memory allocation 10-Jul-2016 Avoid excessively long NBO searches by limiting number of bonding patterns considered; modify algorithm for hybrid projection 10-Jun-2016 Re-implement APOLAR bonds 8-Jun-2016 Update periodic table 3-Jun-2016 Fix basis function labels in deletions analysis 11-May-2016 Fix basis function issues for NWChem's NBOFILE 22-Apr-2016 Fix linear dependence in strongly delocalized systems 15-Apr-2016 Fix unpacking of symmetric matrices 17-Mar-2016 Improved NBO search for strongly delocalized systems 14-Mar-2016 Disable options when FILE47 datalists are bogus 16-Feb-2016 $CORE keylist controls core-valence NAO partitioning 9-Feb-2016 Support building NBO6 with MinGW 16-Jan-2016 OSX binary distribution uses static quadmath library 22-Jan-2016 Increase number of iterations allowed to converge NLMO 22-Nov-2015 GenNBO detects missing basis function coefficients 20-Oct-2015 Fix undefined reference to halt in GAMESS library 14-Sep-2015 Fix minor logic error in CHOOSE directed search 11-Sep-2015 Fix blank line issue in FILE47 parsing 9-Aug-2015 Implement more efficient parsing of FILE47 for GenNBO 28-Jul-2015 NCS can optionally use NBO5-style bracketed '< >' input 2-Jul-2015 Slight reformatting of the AOINFO file (FILE31) 29-Jun-2015 Fix confusion with "-0" values in message passing 16-Jun-2015 Fix fast transformations for linearly dependent basis sets 12-May-2015 Fix ALPHA and BETA labels in PLOT files 20-Apr-2015 Fix dimensioning issue in NBODRV 9-Mar-2015 Fix FORMAT edit descriptor issue for pgf77 7-Mar-2015 Fix parsing of $CORE keylist 27-Feb-2015 Fix fast transformations for AOs not ordered by atom 15-Feb-2015 Decrease default hybrid projection threshold (0.2->0.1) 12-Feb-2015 Fix PROP analysis (e-corr values for SCF) using JACOBI 26-Nov-2014 Add higher precision FILE47 format (FORMAT=PRECISE) 16-Nov-2014 Default NBO search no longer minimizes numbers of high occupancy non-Lewis (NL) and low occupancy Lewis (L) orbitals; search only seeks to minimize the NL density 13-Nov-2014 Remove MAXATM, MAXBAS, MAXSHL contraints from G09NBO 9-Nov-2014 Modify NATHYB to address degeneracies in default NBO search 8-Nov-2014 Fix DIPOLE output for NATOMS>99 7-Nov-2014 Fix segmentation faults in NBO deletions output 29-Oct-2014 Fix DETAILed printing for STERIC analysis 26-Oct-2014 Fix core table for large core lanthanides 20-Oct-2014 Trap end-of-files in GenNBO 15-Oct-2014 Fix open-shell FIXDM 12-Oct-2014 Fix phase issue in basis set conversion; fixes NBCP 2-Oct-2014 Fix hybrid projection for strongly overlapping hybrids 21-Sep-2014 Correct argument mismatch in UCASE; fixes sluggish NBO6W 4-Sep-2014 Fix segmentation fault for highly extended basis sets 14-Aug-2014 Fix parsing of $NBO keylist 7-Aug-2014 Fix dimensioning issue with directionality table 12-Jul-2014 Add CML and MOL output (see NBOCML and NBOMOL) 6-Jul-2014 Add support for LAPACK 4-Jul-2014 Add RADICAL effective unpaired electron distribution 3-Jul-2014 Redefine NOFFMX to avoid potential overflow in NLMO 25-Jun-2014 Hybrid directionality now based on locations of highest hybrid density 14-Jun-2014 Remove (phase-dependent) NAO bond orders 8-May-2014 Add Molden formatted output (see MOLDEN) 14-Apr-2014 Add non-bonding electron pairs to NRTCML output 14-Apr-2014 Separate NRTCML files for alpha/beta spin 13-Apr-2014 Redimension MAXATM (=500) and MAXBAS (=5000) 12-Apr-2014 Restrict branching algorithm in NRT by controlling depth of search 16-Mar-2014 Reorganize the directory structure of the NBO6 distribution 12-Mar-2014 Add abbreviated NEDA input [e.g. $del neda (1) (2-4) $end] 8-Mar-2014 Extend Mulliken population analysis to i functions 3-Mar-2014 Warn that equal signs cannot be used in Molpro $NBO input 2-Mar-2014 Do not print title if none is provided 18-Feb-2014 Analyze correlated densities with GAMESS 16-Feb-2014 Fix NRT with DETAIL failure 9-Feb-2014 Fix labels for multi-center NLMOs 31-Jan-2014 Ensure that NBOs from CHOOSE are not too strongly polarized 19-Jan-2014 Fix G09 checkpointing for linearly dependent AO basis sets 6-Jan-2014 Fix batch processing of GIAO matrices in G09NBO interface 5-Jan-2014 Implement branching in CHOOSE/NRT 4-Jan-2014 Extend memory for G09NBO interface 26-Dec-2013 Calculate NOs with PLOT option 29-Nov-2013 Enable NCS for Gaussian for spherical basis sets 28-Nov-2013 Reset label indices for LV NBOs 28-Nov-2013 Update NLMO algorithm. Disable swapping of L/NL NBOs, allow for multiple passes over the DM, orthogonalize NLMOs, and add DETAIL output 26-Nov-2013 Restore GIAO tensor matrices to FILE47 24-Nov-2013 Disable NCS for Gaussian for spherical basis sets. Enable NCS by default for Gaussian NMR calculations. 17-Nov-2013 Recalculate LC exchange integrals for GAMESS/NEDA, as needed 12-Nov-2013 Fix mishandled memory in FEH11 5-Nov-2013 Fix n-center NBO labels 5-Nuv-2013 Ghost atoms with no basis functions are not molecular units 2-Nov-2013 Skip NBO analysis for GAMESS when $NBO is missing 29-Oct-2013 Fix indices for NBO labels in ACCEPT to correct SECRES error 26-Oct-2013 Fix selection of Lewis orbitals in NEWDM; NEDA populates Lewis orbitals, not necessarily those of lowest energy 21-Oct-2013 Normalize Schmidt orthogonalized functions in NAO 19-Oct-2013 Fix dimensioning issue in NAO for extended basis sets 18-Oct-2013 Fix labels for general matrix output 12-Oct-2013 Query nuclear charges for ghost atoms 5-Oct-2013 Reorganize DAF records to support up to 250 reference structures for NRT 26-Sep-2013 Restrict default NBO search to no more than three centers 23-Sep-2013 Eliminate overlapping dummy arguments in VCOPY in GenNBO 22-Sep-2013 G09NBO uses NBOFIL for DAF filename, and FILE for other filenames 15-Sep-2013 Convert basis functions to expected form (fixes NBCP, PLOT, AOINFO, and NJC) 04-Aug-2013 Implement fast algorithm for NBO projection of NHO density 02-Aug-2013 Reevaluate NAO DM in FEDAF after FIXDM 01-Aug-2013 G09NBO passes square (not rectangular) AOMO matrix 25-Jul-2013 Add HIGH keyword to print scratch memory high water marks 24-Jul-2013 Fix out-of-bounds write for large NEDA calculations 23-Jul-2013 Eliminate spurious orbital interactions in AO Fock matrix when spherical functions are used by GAMESS 18-Jul-2013 Add job timing (TIME) option to Make.config 16-Jul-2013 Use TOPO vector to guide NBO search in CHOOSE 11-Jul-2013 Fix bug in GenNBO handling of $CONTRACT 06-Jul-2013 Implement fast algorithm for NHO projection of NAO density 05-Jul-2013 Enable checkpointing in NBO6 with G09 Rev C.01 05-Jul-2013 Fix checkpointing of AONO and AOMO transformations 03-Jul-2013 Use dynamic memory allocation in G09NBO for Rev D.01 02-Jul-2013 Fix analysis of semi-empirical densities in G09 Rev C.01