***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ###### ,####, ## ## ## ,#' ## #' '# # #' '# ## ## ####### ## ,######, #####, # # '#, ,#' ## ## '#, ,#' ,# #, ## #, ,# '#######' ## ## '#######' #' '# #####' # '####' ####################################################### # -***- # # Department of theory and spectroscopy # # Directorship and core code : Frank Neese # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 5.0.4 - RELEASE - With contributions from (in alphabetic order): 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 : Parallelization Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Martin Brehm : Molecular dynamics Dmytro Bykov : SCF Hessian Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Marcus Kettner : VPT2 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Martin Krupicka : Initial AUTO-CI Lucas Lang : DCDCAS Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Dagmar Lenk : GEPOL surface, SMD Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization Dimitrios Manganas : Further ROCIS development; embedding schemes Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB Michael Roemelt : Original ROCIS implementation Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Avijit Sen : IP-ROCIS Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI Bernardo de Souza : ESD, SOC TD-DFT Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response Willem Van den Heuvel : Paramagnetic NMR Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization, C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF 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) Jiri Pittner, Ondrej Demel : Mk-CCSD Frank Weinhold : gennbo (NPA and NBO analysis) Christopher J. Cramer and Donald G. Truhlar : smd solvation model Lars Goerigk : TD-DFT with DH, B97 family of functionals V. Asgeirsson, H. Jonsson : NEB implementation FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM, LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT, nearIR, NL-DFT gradient (VV10), updates on ESD, ML-optimized integration grids 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: 5.1.0 For citations please refer to: https://tddft.org/programs/libxc/ 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 0.3.15 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Haswell SINGLE_THREADED Core in use : Haswell Copyright (c) 2011-2014, The OpenBLAS Project Your calculation utilizes the DFT-NL dispersion correction. Cite in your paper: Vydrov, O. A.; Van Voorhis, T. J. Chem. Phys. 2010, 133, 244103 Hujo, W.; Grimme, S. J. Chem. Theory Comput. 2011, 7, 3866 ================================================================================ cite the ECPs for Rn [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 Rn [Def2-ECP] have been obtained from: TURBOMOLE (7.0.2) ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-QZVPP F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ----- AuxJ basis set information ----- Your calculation utilizes the auxiliary basis: def2/J F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ Using LibXC functional ID 531 : wB97M-V exchange-correlation functional [ 1] N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Using LibXC functional ID 531 : wB97M-V exchange-correlation functional [ 1] N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) WARNING: B97M-V or wB97M-V functional requested. ===> : libXC variant has now been activated. Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED! Your calculation utilizes LibXC by S Lehtola, C Steigemann, MJT Oliveira & MAL Marques Please cite in your paper: S Lehtola, C Steigemann, MJT Oliveira & MAL Marques, SoftwareX, 7, (2018), 1. INFO : the flag for use of the SHARK integral package has been found! ================================================================================ INPUT FILE ================================================================================ NAME = Rn-sp.inp | 1> ! wB97M-V def2-QZVPP def2/J RIJCOSX strongSCF noautostart miniprint nopop | 2> %maxcore 3500 | 3> %pal nprocs 16 end | 4> * xyz 0 1 | 5> Rn 0.05899490 -0.00737365 0.00000066 | 6> * | 7> | 8> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Rn 0.058995 -0.007374 0.000001 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Rn 26.0000* 0 222.000 0.111484 -0.013934 0.000001 * core charge reduced due to ECP ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021 ------------------------------------------------------------------------------ Reading SHARK input file Rn-sp.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 1 Number of basis functions ... 82 Number of shells ... 22 Maximum angular momentum ... 4 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... Long Range Mu parameter ... 0.300000 Scaling (regular/separated) ... 0.150000 0.850000 Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 58 # of shells in Aux-J ... 18 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-10 Primitive cut-off ... 3.000000e-11 Primitive pair pre-selection threshold ... 3.000000e-11 Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 22 Organizing shell pair data ... done ( 0.1 sec) Shell pair information Total number of shell pairs ... 253 Shell pairs after pre-screening ... 253 Total number of primitive shell pairs ... 1219 Primitive shell pairs kept ... 1219 la=0 lb=0: 28 shell pairs la=1 lb=0: 42 shell pairs la=1 lb=1: 21 shell pairs la=2 lb=0: 28 shell pairs la=2 lb=1: 24 shell pairs la=2 lb=2: 10 shell pairs la=3 lb=0: 28 shell pairs la=3 lb=1: 24 shell pairs la=3 lb=2: 16 shell pairs la=3 lb=3: 10 shell pairs la=4 lb=0: 7 shell pairs la=4 lb=1: 6 shell pairs la=4 lb=2: 4 shell pairs la=4 lb=3: 4 shell pairs la=4 lb=4: 1 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating ECP integrals ... done ( 0.2 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 0.000000000000 Eh SHARK setup successfully completed in 0.6 seconds Maximum memory used throughout the entire GTOINT-calculation: 29.3 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.884e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.005 sec Time for model grid setup = 0.058 sec Loading Hartree-Fock densities ... done calling /home/wuyifang/program/orca/orca Rn-sp_atom86.inp > Rn-sp_atom86.out in order to generate an atomic fitting density for atom 0 (Rn with ECP) on-the-fly... atom 0 (Rn), assumed electronic state with S=1: 1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 6s2 4f14 5d10 6p6 ... done Calculating cut-offs ... done Initializing the effective Hamiltonian ... done Setting up the integral package (SHARK) ... done Starting the Coulomb interaction ... done ( 0.0 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 0.0 sec) promolecular density results # of electrons = 86.002926580 EX = -425.740138228 EC = -5.292288314 EX+EC = -431.032426542 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 3.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 11626 Total number of batches ... 182 Average number of points per batch ... 63 Average number of grid points per atom ... 11626 Time for grid setup = 0.221 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 3.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 1262 Total number of batches ... 20 Average number of points per batch ... 63 Average number of grid points per atom ... 1262 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 3.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 3952 Total number of batches ... 62 Average number of points per batch ... 63 Average number of grid points per atom ... 3952 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 3.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 7328 Total number of batches ... 115 Average number of points per batch ... 63 Average number of grid points per atom ... 7328 UseSFitting ... on Time for X-Grid setup = 0.133 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -288.5761333490 0.000000000000 0.20728223 0.00746185 1.1868451 0.7000 1 -288.6385378305 -0.062404481523 0.13673849 0.00495737 0.8202424 0.7000 2 -288.6750006094 -0.036462778899 0.08445986 0.00308327 0.5660792 0.7000 3 -288.6983632749 -0.023362665509 0.05238830 0.00193920 0.3924206 0.7000 4 -288.7141896566 -0.015826381670 0.03403475 0.00125133 0.2731011 0.7000 ***Turning on DIIS*** 5 -288.7251504680 -0.010960811353 0.02502899 0.00082757 0.1906347 0.7000 6 -288.7328009535 -0.007650485555 0.01848434 0.00053607 0.1333696 0.7000 7 -288.7381538342 -0.005352880736 0.04143873 0.00126252 0.0936782 0.0000 *** Initiating the SOSCF procedure *** *** Shutting down DIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 8 -288.75066594 -0.0125121091 0.000476 0.000476 0.001972 0.000063 *** Restarting incremental Fock matrix formation *** 9 -288.75066694 -0.0000009960 0.000140 0.000114 0.000476 0.000022 10 -288.75066706 -0.0000001163 0.000079 0.000029 0.000196 0.000009 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Old exchange energy = -6.416486784 Eh New exchange energy = -6.416486798 Eh Exchange energy change after final integration = -0.000000014 Eh Total energy after final integration = -288.750667119 Eh Final COS-X integration done in = 0.197 sec ------------------ NL GRID GENERATION ------------------ General Integration Accuracy IntAcc ... 4.004 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 5962 Total number of batches ... 94 Average number of points per batch ... 63 Average number of grid points per atom ... 5962 Final grid set up in 0.1 sec ------------------------------------------------------------------------------- post-SCF DFT-NL dispersion correction ------------------------------------------------------------------------------- SCF Energy: -288.750667119 NL Energy: 0.098716413 SC+NL Energy: -288.651950706 NL done in: 0.4 sec ------------------------------------------------------------------------------- Total Energy : -288.65195071 Eh -7854.61890 eV Last Energy change ... -4.9873e-08 Tolerance : 3.0000e-07 Last MAX-Density change ... 1.3323e-15 Tolerance : 3.0000e-06 **** THE GBW FILE WAS UPDATED (Rn-sp.gbw) **** **** DENSITY Rn-sp.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (Rn-sp.en.tmp) **** **** THE GBW FILE WAS UPDATED (Rn-sp.gbw) **** **** DENSITY Rn-sp.scfp WAS UPDATED **** ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -7.673045 -208.7942 1 2.0000 -5.043401 -137.2379 2 2.0000 -5.043401 -137.2379 3 2.0000 -5.043401 -137.2379 4 2.0000 -1.900165 -51.7061 5 2.0000 -1.900165 -51.7061 6 2.0000 -1.900165 -51.7061 7 2.0000 -1.900165 -51.7061 8 2.0000 -1.900165 -51.7061 9 2.0000 -0.975913 -26.5560 10 2.0000 -0.410868 -11.1803 11 2.0000 -0.410868 -11.1803 12 2.0000 -0.410868 -11.1803 13 0.0000 0.104487 2.8432 14 0.0000 0.134880 3.6703 15 0.0000 0.134880 3.6703 16 0.0000 0.134880 3.6703 17 0.0000 0.258982 7.0472 18 0.0000 0.258982 7.0472 19 0.0000 0.258982 7.0472 20 0.0000 0.258982 7.0472 21 0.0000 0.258982 7.0472 22 0.0000 0.621548 16.9132 23 0.0000 0.621548 16.9132 24 0.0000 0.621548 16.9132 25 0.0000 0.621548 16.9132 26 0.0000 0.621548 16.9132 27 0.0000 0.621548 16.9132 28 0.0000 0.621548 16.9132 29 0.0000 0.673254 18.3202 30 0.0000 0.673254 18.3202 31 0.0000 0.673254 18.3202 32 0.0000 0.721130 19.6229 33 0.0000 0.998726 27.1767 34 0.0000 0.998726 27.1767 35 0.0000 0.998726 27.1767 36 0.0000 0.998726 27.1767 37 0.0000 0.998726 27.1767 38 0.0000 1.314420 35.7672 39 0.0000 1.314420 35.7672 40 0.0000 1.314420 35.7672 41 0.0000 1.314420 35.7672 42 0.0000 1.314420 35.7672 43 0.0000 1.314420 35.7672 44 0.0000 1.314420 35.7672 45 0.0000 1.819455 49.5099 46 0.0000 1.819475 49.5104 47 0.0000 1.819475 49.5104 48 0.0000 1.819523 49.5117 49 0.0000 1.819523 49.5117 50 0.0000 1.819523 49.5117 51 0.0000 1.819578 49.5132 52 0.0000 1.819578 49.5132 53 0.0000 1.819578 49.5132 54 0.0000 2.447191 66.5915 55 0.0000 2.447191 66.5915 56 0.0000 2.447191 66.5915 57 0.0000 2.754628 74.9572 58 0.0000 2.977105 81.0112 59 0.0000 2.977105 81.0112 60 0.0000 2.977105 81.0112 61 0.0000 2.977105 81.0112 62 0.0000 2.977105 81.0112 63 0.0000 3.575995 97.3078 64 0.0000 3.575995 97.3078 65 0.0000 3.575995 97.3078 66 0.0000 3.575995 97.3078 67 0.0000 3.575995 97.3078 68 0.0000 3.575995 97.3078 69 0.0000 3.575995 97.3078 70 0.0000 10.189168 277.2614 71 0.0000 10.189168 277.2614 72 0.0000 10.189168 277.2614 73 0.0000 10.189168 277.2614 74 0.0000 10.189168 277.2614 75 0.0000 10.189168 277.2614 76 0.0000 10.189168 277.2614 77 0.0000 14.745500 401.2454 78 0.0000 34.228414 931.4025 79 0.0000 34.228414 931.4025 80 0.0000 34.228414 931.4025 81 0.0000 83.082844 2260.7991 Total SCF time: 0 days 0 hours 0 min 8 sec Maximum memory used throughout the entire SCF-calculation: 58.5 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -288.651950705927 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... Rn-sp.gbw Electron density ... Rn-sp.scfp The origin for moment calculation is the CENTER OF MASS = ( 0.111484, -0.013934 0.000001) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 0.00000 -0.00000 0.00000 Nuclear contribution : 0.00000 0.00000 0.00000 ----------------------------------------- Total Dipole Moment : 0.00000 -0.00000 0.00000 ----------------------------------------- Magnitude (a.u.) : 0.00000 Magnitude (Debye) : 0.00000 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.000000 0.000000 0.000000 Rotational constants in MHz : 0.000000 0.000000 0.000000 Dipole components along the rotational axes: x,y,z [a.u.] : 0.000000 -0.000000 0.000000 x,y,z [Debye]: 0.000001 -0.000000 0.000000 Timings for individual modules: Sum of individual times ... 10.005 sec (= 0.167 min) GTO integral calculation ... 0.851 sec (= 0.014 min) 8.5 % SCF iterations ... 9.154 sec (= 0.153 min) 91.5 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 0 minutes 10 seconds 481 msec