***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,#, ## ## ## ,#' ## #' '# #' ,# # ## ## ####### ## ,######, #####, # '#, ,#' ## ## '#, ,#' ,# #, #, # # '#######' ## ## '#######' #' '# '####' # # ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.1.0 - RELEASE - (GIT: $679e74b$) ($2025-06-10 18:02:51 +0200$) With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS Petra Pikulova : Analytic Raman intensities Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Shashank Vittal Rao : ES-AILFT, MagRelax Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED Martin Brehm : Molecular dynamics Ronald Cardenas : ETS/NOCV Martina Colucci : COVALED Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN, Native XTB Gianluca Regni : ADLD/ADEX Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 7.0.0 For citations please refer to: https://libxc.gitlab.io This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Zen SINGLE_THREADED Core in use : Zen Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Fri Sep 4 15:50:59 2026 * Host name: compute-0-37 * Process ID: 752290 * Working dir.: /scr/dsmall/595363 *********************************** NOTE: MaxCore=3000 MB was set to SCF,MP2,MDCI,CIPSI,MRCI,RASCI and CIS => If you want to overwrite this, your respective input block should be placed after the MaxCore statement *************************************** The coordinates will be read from file: /home/dsmall/fairchem/tutorials/intro_to_uma/Benitez_et_al/POPh3/4/opt_4.xyz *************************************** Your calculation utilizes a Nudged-Elastic-Band implementation by V. Ásgeirsson, C. Riplinger & H. Jónsson Please cite in your paper: Ásgeirsson, V.; Birgisson, B. O.; Bjornsson, R.; Becker, U.; Neese, F.; Riplinger, R.; Jónsson H. J. Chem. Theory Comput. 2021, 17, 4929-4945 ================================================================================ cite the ECPs for Au [Def2-ECP] as follows: Ce-Yb(ecp-28): M. Dolg, H. Stoll, H.Preuss, J. Chem. Phys., 1989, 90, 1730-1734. Y-Cd(ecp-28), Hf-Hg(ecp-46): D. Andrae,U. Haeussermann, M. Dolg, H. Stoll, H. Preuss, Theor. Chim. Acta, 1990, 77, 123-141. In-Sb(ecp-28), Tl-Bi(ecp-46): B. Metz, H. Stoll, M. Dolg, J. Chem. Phys., 2000, 113, 2563-2569. Te-Xe(ecp-28), Po-Rn(ecp-46): K. A. Peterson, D. Figgen, E. Goll, H. Stoll, M. Dolg, J. Chem. Phys., 2003, 119, 11113-11123. Rb(ecp-28), Cs(ecp-46): T. Leininger, A. Nicklass, W. Kuechle, H. Stoll, M. Dolg, A. Bergner, Chem. Phys. Lett., 1996, 255, 274-280. Sr(ecp-28), Ba(ecp-46): M. Kaupp, P. V. Schleyer, H. Stoll and H. Preuss, J. Chem. Phys., 1991, 94, 1360-1366. La(ecp-46): M. Dolg, H. Stoll, A. Savin, H. Preuss, Theor. Chim. Acta, 1989, 75, 173-194. Lu(ecp-28): X. Cao, M. Dolg, J. Chem. Phys., 2001, 115, 7348-7355. ECP parameters for Au [Def2-ECP] have been obtained from: TURBOMOLE (7.0.2) ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-SVP F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: Geometry Optimization ===> : Switching off AutoStart For restart on a previous wavefunction, please use MOREAD ================================================================================ INPUT FILE ================================================================================ NAME = neb-idpp.inp | 1> ! NEB-IDPP | 2> | 3> %Maxcore 3000 | 4> %pal nprocs 8 end | 5> | 6> %neb | 7> neb_end_xyzfile "/home/dsmall/fairchem/tutorials/intro_to_uma/Benitez_et_al/POPh3/5/opt_5.xyz" | 8> NImages 32 | 9> end | 10> | 11> * xyzfile 1 1 /home/dsmall/fairchem/tutorials/intro_to_uma/Benitez_et_al/POPh3/4/opt_4.xyz | 12> | 13> ****END OF INPUT**** ================================================================================ -------------------------------------------------------------------------------- Nudged Elastic Band Calculation -------------------------------------------------------------------------------- Warning: End points are propagated according to the atomic force perp. to the path: the end points need to be placed on opposite sides of the potential energy barrier Number of images (incl. end points) .... 32 Number of intermediate images .... 30 Number of optimized images .... 32 Optimization of end points before NEB .... NO Use existing gbw files for MO input .... NO Number of atoms .... 80 Number of (active) degrees of freedom .... 240 Constrained atoms .... None ----------------------------------------- REACTANT (ANGSTROEM) ----------------------------------------- C -0.319877 -0.060349 0.070061 C -0.154127 -0.030645 1.460352 C 3.023066 0.281975 0.229923 C 2.462411 -1.519902 2.590718 C -0.172469 -1.238442 2.109736 C -0.123829 -1.415603 3.587677 H -1.157384 -1.533679 3.933236 H 0.266933 -0.521176 4.076607 H 3.249890 0.843171 -0.667876 C -0.721591 1.168947 -0.647887 H -1.260101 0.949737 -1.569303 H 0.204531 1.683782 -0.933478 H -1.281112 1.849400 -0.007567 C -0.113626 -1.254419 -0.785640 H 0.414812 -2.071835 -0.305952 H 0.411517 -0.966631 -1.697738 H -1.103245 -1.595616 -1.113980 C 2.207741 -2.427794 3.758062 C 0.693431 -2.645394 4.022305 H 2.679664 -3.397909 3.611608 H 2.647518 -1.974340 4.649949 H -0.396026 -2.148025 1.550682 C 2.818138 -1.930206 1.367938 C 3.095304 -1.050636 0.230223 H 2.389263 -0.455357 2.793583 H 2.768412 0.848217 1.117283 H 3.376059 -1.552839 -0.690362 H 2.912612 -2.998221 1.191185 Au 0.069360 1.723348 2.566587 P 0.405550 3.527846 3.942734 C 0.495892 -2.872349 5.516069 C 0.194253 -3.881792 3.274128 O 0.012508 -2.073215 6.277818 O 0.831599 -4.527456 2.481920 O 0.984336 -4.058185 5.875983 O -1.077558 -4.131284 3.590607 C 0.901047 -4.375887 7.280405 H 1.347207 -5.359162 7.381407 H -0.139592 -4.387828 7.597583 H 1.450992 -3.639525 7.862568 C -1.673614 -5.279636 2.953819 H -1.134697 -6.182111 3.234549 H -1.646785 -5.164879 1.872038 H -2.695993 -5.312285 3.314377 O -0.088243 4.915816 3.363836 O 1.930388 3.833825 4.333575 O -0.248402 3.380271 5.399240 C 4.588746 0.663362 4.753557 C 4.615001 1.453922 3.610539 C 3.720681 2.505264 3.467087 C 2.810154 2.748485 4.481071 C 2.769565 1.979843 5.630652 C 3.669160 0.927681 5.759162 H 5.292664 -0.151575 4.863184 H 5.336259 1.254587 2.828375 H 3.728225 3.142442 2.591965 H 2.061733 2.217221 6.414169 H 3.655551 0.324275 6.658212 C -3.824620 1.300360 5.816606 C -2.618651 0.684049 6.125715 C -1.423671 1.374535 5.980967 C -1.463616 2.680612 5.526936 C -2.651330 3.318672 5.222080 C -3.839434 2.613952 5.368672 H -4.754319 0.759090 5.933495 H -2.599865 -0.336687 6.485826 H -0.476907 0.908566 6.223307 H -2.643676 4.349870 4.891640 H -4.778556 3.099449 5.137261 C -1.052010 8.465008 5.296170 C -1.800038 8.009122 4.219117 C -1.465418 6.819307 3.590266 C -0.378021 6.101274 4.054891 C 0.389679 6.539160 5.118793 C 0.038123 7.730729 5.739657 H -1.315184 9.393176 5.785889 H -2.647967 8.580480 3.864565 H -2.030287 6.444831 2.746793 H 1.245647 5.971274 5.455509 H 0.628608 8.085475 6.574506 ----------------------------------------- PRODUCT (ANGSTROEM) ----------------------------------------- C 0.594438 0.144240 -0.130409 C 0.376201 -0.006859 1.314883 C 2.173302 0.403422 -0.128915 C 2.016430 -1.433384 2.354154 C 0.487675 -1.327420 1.919701 C -0.204380 -1.540100 3.265816 H -1.268451 -1.753754 3.169846 H -0.101108 -0.646945 3.884169 H 2.359843 0.766000 -1.140992 C -0.059556 1.416103 -0.683665 H -1.146424 1.341308 -0.635646 H 0.224729 1.549743 -1.728190 H 0.248896 2.301153 -0.126351 C 0.258856 -1.055195 -1.019569 H 0.841707 -1.940925 -0.777231 H 0.465314 -0.798236 -2.059058 H -0.801689 -1.302403 -0.944941 C 1.972900 -2.666619 3.267204 C 0.582540 -2.685780 3.940551 H 2.085183 -3.572621 2.670991 H 2.786176 -2.643026 3.992998 H 0.292156 -2.153656 1.233412 C 2.991752 -1.561241 1.226555 C 3.051200 -0.776171 0.156235 H 2.241124 -0.544883 2.955471 H 2.399954 1.235615 0.543247 H 3.800122 -1.004167 -0.594015 H 3.697081 -2.382924 1.302371 Au 0.248360 1.627456 2.571124 P 0.373483 3.336179 4.117076 C 0.702254 -2.477949 5.444929 C -0.147963 -4.001200 3.681072 O 0.383435 -1.480664 6.043983 O 0.153435 -4.814802 2.845448 O 1.255599 -3.545997 6.016233 O -1.220695 -4.096734 4.467568 C 1.418224 -3.487338 7.446532 H 1.878563 -4.429117 7.724667 H 0.448337 -3.373990 7.926610 H 2.057416 -2.650157 7.719299 C -2.030284 -5.276038 4.290214 H -1.441778 -6.166878 4.499461 H -2.406696 -5.321723 3.270403 H -2.845173 -5.177000 4.999242 O -0.050191 4.759128 3.577960 O 1.860408 3.558312 4.665762 O -0.422389 3.102173 5.482767 C 4.523311 0.368183 4.470792 C 4.563388 1.372936 3.510438 C 3.673380 2.435527 3.575107 C 2.750801 2.469009 4.607595 C 2.690251 1.481864 5.573446 C 3.590232 0.424544 5.496781 H 5.226823 -0.453142 4.422886 H 5.293565 1.333768 2.712705 H 3.691078 3.237110 2.847714 H 1.961509 1.545639 6.371521 H 3.561661 -0.350034 6.252555 C -4.154724 1.277281 5.294074 C -3.019089 0.518997 5.548254 C -1.771675 1.124474 5.610943 C -1.692820 2.490363 5.410895 C -2.807071 3.270651 5.167926 C -4.048109 2.649049 5.109718 H -5.125252 0.800925 5.248966 H -3.098284 -0.549148 5.707311 H -0.880035 0.547665 5.822373 H -2.704301 4.341022 5.040637 H -4.933145 3.243234 4.923202 C -1.059026 8.246118 5.597983 C -1.690319 7.896492 4.411670 C -1.343007 6.726019 3.754120 C -0.360373 5.921321 4.301856 C 0.290971 6.251074 5.476230 C -0.072652 7.424886 6.123792 H -1.332480 9.159200 6.109874 H -2.457151 8.535778 3.994122 H -1.818781 6.431820 2.828033 H 1.067288 5.615758 5.879603 H 0.426112 7.696216 7.045124 ---------------------- NEB settings ---------------------- Method type .... regular Free endpoints .... on Type of end points .... perp. Tangent type .... improved Number of intermediate images .... 30 Number of images free to move .... 32 Spring type for image distribution .... distance between adjacent images Spring constant .... energy weighted (0.0100 -to- 0.1000) Eh/Bohr^2 Spring force perp. to the path .... none Generation of initial path .... image dependent pair potential Initial path via TS guess .... off Minimization of RMSD: Rotation .... always Minimization of RMSD: Translation type .... centroid Center fixed to origin .... true Remove external force .... true Reparametrization of the path .... off Convergence thresholds: Convergence monitored for .... all images Max(|F|) .... 1.00e-03 Eh/Bohr RMS(F) .... 5.00e-04 Eh/Bohr Optimization method: Method .... L-BFGS Max. iterations .... 0 Step size .... 1.00 Maximum allowed step size .... 0.10 Bohr LBFGS parameters: Memory .... 20 Initial step size .... 0.0010 Estimate curvature .... YES Reset on maxmove .... YES Reparam. on reset .... NO Generation of the initial path: Minimize RMSD between reactant and product configurations .... done RMSD before minimization .... 0.7856 Bohr RMSD after minimization .... 0.7855 Bohr Performing linear interpolation .... done Generating initial path 1 out of 129 -> Success! Displacement along initial path: 12.2322 Bohr Writing initial trajectory to file .... neb-idpp_initial_path_trj.xyz ---------------------- NEB OPTIMIZATION ---------------------- Max. number of iterations is 0. Exiting NEB calculation after initial path printing. -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file neb-idpp.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs List of essential papers. We consider these as the minimum necessary citations 1. Neese, F. Software update: the ORCA program system, version 6.0 WIRES Comput. Molec. Sci. 2025 15(1), e70019 doi.org/10.1002/wcms.7019 List of papers to cite with high priority. The work reported in these papers was absolutely necessary for this run to complete. Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited 1. Asgeirsson, V.; Orri Birgisson, B.; Björnsson, R.; Becker, U.; Neese, F.; Riplinger, C.; Jonsson, H. Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector Following J. Chem. Theory Comput. 2021 17(8), 4929-4945 doi.org/10.1021/acs.jctc.1c00462 2. Neese, F. The SHARK Integral Generation and Digestion System J. Comp. Chem. 2022 44(3), 381 doi.org/10.1002/jcc.26942 3. Schmerwitz, Y.L.A.; Asgeirsson, V.; Jonsson, H. Improved Initialization of Optimal Path Calculations Using Sequential Traversal over the Image-Dependent Pair Potential Surface J. Chem. Theory Comput. 2023 20(1), 155-163 doi.org/10.1021/acs.jctc.3c01111 List of suggested additional citations. These are papers that are important in the 'surrounding' of of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. 1. Neese, F. The ORCA program system WIRES Comput. Molec. Sci. 2012 2(1), 73-78 doi.org/10.1002/wcms.81 2. Neese, F. Software update: the ORCA program system, version 4.0 WIRES Comput. Molec. Sci. 2018 8(1), 1-6 doi.org/10.1002/wcms.1327 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. The ORCA quantum chemistry program package J. Chem. Phys. 2020 152(22), 224108 doi.org/10.1063/5.0004608 4. Neese, F. Software update: The ORCA program system—Version 5.0 WIRES Comput. Molec. Sci. 2022 12(1), e1606 doi.org/10.1002/wcms.1606 List of optional additional citations 1. Neese, F. Approximate second-order SCF convergence for spin unrestricted wavefunctions Chem. Phys. Lett. 2000 325(1-3), 93-98 doi.org/10.1016/s0009-2614(00)00662-x Timings for individual modules: ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 901 msec