***************** * 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 Sandybridge SINGLE_THREADED Core in use : Sandybridge Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Mon May 18 13:49:50 2026 * Host name: cabezon * Process ID: 15063 * Working dir.: /scratch/cerezo/job *********************************** Warning: RI is on but no J-basis has been assigned. Assigning Def2/J (nothing to worry about!) ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-TZVP F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ----- AuxJ basis set information ----- Your calculation utilizes the auxiliary basis: def2/J H-Rn: F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). Fr-Lr: K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). ================================================================================ 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 = job.inp | 1> # File Generated with Avogadro | 2> # H2O | Opt | PBE0/def2-TZVP | 3> # | 4> !Opt PBE0 def2-TZVP PrintMOs PrintBasis Freq | 5> * xyz 0 1 | 6> O 0.000000 0.000000 -0.065315 | 7> H -0.761589 0.000000 0.518347 | 8> H 0.761589 0.000000 0.518347 | 9> * | 10> | 11> | 12> | 13> ****END OF INPUT**** ================================================================================ ***************************** * Geometry Optimization Run * ***************************** Geometry optimization settings: Update method Update .... BFGS Choice of coordinates CoordSys .... (2022) Redundant Internals Initial Hessian InHess .... Almloef's Model Max. no of cycles MaxIter .... 50 Convergence Tolerances: Energy Change TolE .... 5.0000e-06 Eh Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr Max. Displacement TolMAXD .... 4.0000e-03 bohr RMS Displacement TolRMSD .... 2.0000e-03 bohr Strict Convergence .... False ------------------------------------------------------------------------------ ORCA OPTIMIZATION COORDINATE SETUP ------------------------------------------------------------------------------ The optimization will be done in redundant internal coordinates (2022) Making redundant internal coordinates ... (2022 redundants) done Evaluating the initial hessian ... (Almloef) done Evaluating the coordinates ... done Calculating the B-matrix .... done Calculating the G-matrix .... done The number of degrees of freedom .... 3 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(H 1,O 0) 0.9595 0.520873 2. B(H 2,O 0) 0.9595 0.520873 3. A(H 1,O 0,H 2) 105.0688 0.322020 ----------------------------------------------------------------- Number of atoms .... 3 Number of degrees of freedom .... 3 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O 0.000000 0.000000 -0.065315 H -0.761589 0.000000 0.518347 H 0.761589 0.000000 0.518347 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 0.000000 0.000000 -0.123427 1 H 1.0000 0 1.008 -1.439195 0.000000 0.979534 2 H 1.0000 0 1.008 1.439195 0.000000 0.979534 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 0.959520263030 0.00000000 0.00000000 H 1 2 0 0.959520263030 105.06876670 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.813230517075 0.00000000 0.00000000 H 1 2 0 1.813230517075 105.06876670 0.00000000 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 2 Type H : 5s1p contracted to 3s1p pattern {311/1} Atom 0O basis set group => 1 Atom 1H basis set group => 2 Atom 2H basis set group => 2 ------------------------- BASIS SET IN INPUT FORMAT ------------------------- # Basis set for element : H NewGTO H S 3 1 34.0613410000 0.0254393072 2 5.1235746000 0.1900859489 3 1.1646626000 0.8524411301 S 1 1 0.3272304100 1.0000000000 S 1 1 0.1030724100 1.0000000000 P 1 1 0.8000000000 1.0000000000 end; # Basis set for element : O NewGTO O S 6 1 27032.3826310000 0.0005722733 2 4052.3871392000 0.0044353233 3 922.3272271000 0.0230201076 4 261.2407098900 0.0928224906 5 85.3546413510 0.2937850002 6 31.0350352450 0.6740160450 S 2 1 12.2608607280 0.6383993702 2 4.9987076005 0.3953458713 S 1 1 1.1703108158 1.0000000000 S 1 1 0.4647474099 1.0000000000 S 1 1 0.1850453636 1.0000000000 P 4 1 63.2749548010 0.0120183321 2 14.6270493790 0.0830054217 3 4.4501223456 0.3199174393 4 1.5275799647 0.7071554292 P 1 1 0.5293511794 1.0000000000 P 1 1 0.1747842127 1.0000000000 D 1 1 2.3140000000 1.0000000000 D 1 1 0.6450000000 1.0000000000 F 1 1 1.4280000000 1.0000000000 end; --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0O basis set group => 1 Atom 1H basis set group => 2 Atom 2H basis set group => 2 ------------------------------------- AUXILIARY/J BASIS SET IN INPUT FORMAT ------------------------------------- # Auxiliary/J basis set for element : H NewAuxJGTO H S 3 1 15.6752927000 0.1007184237 2 3.6063578000 0.3404257499 3 1.2080016000 0.6491996172 S 1 1 0.4726794000 1.0000000000 S 1 1 0.2018100000 1.0000000000 P 2 1 2.0281365000 0.5596620919 2 0.5358730000 0.5596620919 D 1 1 2.2165124000 1.0000000000 end; # Auxiliary/J basis set for element : O NewAuxJGTO O S 7 1 2876.8216605000 0.0168151159 2 1004.7443032000 0.0340137548 3 369.7579954000 0.1194951309 4 142.9442404000 0.2664627624 5 57.8366425000 0.4202764046 6 24.3864983000 0.2765077335 7 10.6622662000 0.0057008815 S 1 1 4.8070437000 -1.0000000000 S 1 1 2.2210770000 1.0000000000 S 1 1 1.0447795000 1.0000000000 S 1 1 0.4968425000 1.0000000000 S 1 1 0.2371384000 1.0000000000 P 2 1 64.2613382000 -0.2731534179 2 16.3006076000 -0.8168011598 P 1 1 4.3550542000 1.0000000000 P 1 1 1.2019554000 1.0000000000 P 1 1 0.3354196000 1.0000000000 D 2 1 9.2146611000 -0.4661230638 2 2.8435251000 -0.6600908911 D 1 1 0.9955759000 -1.0000000000 D 1 1 0.3649441000 -1.0000000000 F 2 1 2.6420115000 0.5931563945 2 0.7345613000 0.5931563945 G 1 1 1.3931000000 -1.0000000000 end; ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - 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, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 3 Number of basis functions ... 43 Number of shells ... 19 Maximum angular momentum ... 3 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 Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 71 # of shells in Aux-J ... 25 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 Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 19 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 190 Shell pairs after pre-screening ... 190 Total number of primitive shell pairs ... 556 Primitive shell pairs kept ... 535 la=0 lb=0: 66 shell pairs la=1 lb=0: 55 shell pairs la=1 lb=1: 15 shell pairs la=2 lb=0: 22 shell pairs la=2 lb=1: 10 shell pairs la=2 lb=2: 3 shell pairs la=3 lb=0: 11 shell pairs la=3 lb=1: 5 shell pairs la=3 lb=2: 2 shell pairs la=3 lb=3: 1 shell pairs Checking whether 4 symmetric matrices of dimension 43 fit in memory :Max Core in MB = 4096.00 MB in use = 3.38 MB left = 4092.62 MB needed = 0.03 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 9.171446260893 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 8.386e-03 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.001 sec ------------------- 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... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 12754 Total number of batches ... 201 Average number of points per batch ... 63 Average number of grid points per atom ... 4251 -------------------- 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... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 1652 Total number of batches ... 14 Average number of points per batch ... 118 Average number of grid points per atom ... 551 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... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 3500 Total number of batches ... 28 Average number of points per batch ... 125 Average number of grid points per atom ... 1167 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... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 7780 Total number of batches ... 62 Average number of points per batch ... 125 Average number of grid points per atom ... 2593 UseSFitting ... on Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 13.8 MB ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... PBE PBE kappa parameter XKappa .... 0.804000 PBE mue parameter XMuePBE .... 0.219520 Correlation Functional Correlation .... PBE PBE beta parameter CBetaPBE .... 0.066725 LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.250000 Scaling of DF-GGA-X ScalDFX .... 0.750000 Scaling of DF-GGA-C ScalDFC .... 1.000000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 NL short-range parameter .... 6.900000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 71 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... job Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 10 Basis Dimension Dim .... 43 Nuclear Repulsion ENuc .... 9.1714462609 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 50 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... 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) Making the grid ... done ( 0.0 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.0 sec) promolecular density results # of electrons = 9.999201387 EX = -8.730652131 EC = -0.316177297 EX+EC = -9.046829429 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 ------------------ INITIAL GUESS DONE ( 0.0 sec) ------------------ **** ENERGY FILE WAS UPDATED (job.en.tmp) **** Finished Guess after 0.1 sec Maximum memory used throughout the entire GUESS-calculation: 7.1 MB ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -76.2836639705226958 0.00e+00 5.14e-03 5.48e-02 3.28e-01 0.700 0.2 2 -76.3300616047926752 -4.64e-02 3.09e-03 3.31e-02 1.37e-01 0.700 0.2 ***Turning on AO-DIIS*** 3 -76.3454250063333149 -1.54e-02 8.34e-04 6.47e-03 3.27e-02 0.700 0.2 4 -76.3551188986532594 -9.69e-03 9.08e-04 7.94e-03 1.30e-02 0.000 0.2 5 -76.3774814001150162 -2.24e-02 2.80e-04 2.88e-03 5.90e-03 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -76.3775205552587693 -3.92e-05 6.78e-05 6.06e-04 6.37e-04 0.2 *** Restarting incremental Fock matrix formation *** 7 -76.3775079063626237 1.26e-05 3.33e-05 3.32e-04 1.32e-04 0.2 8 -76.3775080260425625 -1.20e-07 4.98e-06 3.98e-05 1.80e-05 0.2 9 -76.3775080263341266 -2.92e-10 1.38e-06 1.58e-05 1.86e-05 0.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 0.283 sec) Old exchange energy : -2.234158628 Eh New exchange energy : -2.234126061 Eh Exchange energy change after final integration : 0.000032567 Eh Total energy after final integration : -76.377475462 Eh **** ENERGY FILE WAS UPDATED (job.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -76.37747546215563 Eh -2078.33677 eV Components: Nuclear Repulsion : 9.17144626089274 Eh 249.56774 eV Electronic Energy : -85.54895428970835 Eh -2327.90539 eV One Electron Energy: -123.05779431060154 Eh -3348.57282 eV Two Electron Energy: 37.50884002089320 Eh 1020.66743 eV Virial components: Potential Energy : -152.49352104990535 Eh -4149.55967 eV Kinetic Energy : 76.11604558774972 Eh 2071.22290 eV Virial Ratio : 2.00343462238989 DFT components: N(Alpha) : 5.000000239459 electrons N(Beta) : 5.000000239459 electrons N(Total) : 10.000000478918 electrons E(X) : -6.697588140616 Eh E(C) : -0.327089690455 Eh E(XC) : -7.024677831071 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.9156e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.5834e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.3777e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 6.3671e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.8562e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.0608e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -19.201520 -522.4999 1 2.0000 -1.038882 -28.2694 2 2.0000 -0.546894 -14.8817 3 2.0000 -0.402311 -10.9474 4 2.0000 -0.326808 -8.8929 5 0.0000 0.031509 0.8574 6 0.0000 0.106228 2.8906 7 0.0000 0.374116 10.1802 8 0.0000 0.423041 11.5115 9 0.0000 0.445186 12.1141 10 0.0000 0.455310 12.3896 11 0.0000 0.589904 16.0521 12 0.0000 0.612158 16.6577 13 0.0000 1.175480 31.9864 14 0.0000 1.196793 32.5664 15 0.0000 1.305909 35.5356 16 0.0000 1.537357 41.8336 17 0.0000 1.646127 44.7934 18 0.0000 1.764872 48.0246 19 0.0000 1.998471 54.3812 20 0.0000 2.069955 56.3263 21 0.0000 2.118326 57.6426 22 0.0000 2.299146 62.5629 23 0.0000 2.399994 65.3071 24 0.0000 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-0.000000 0O 2pz -0.000000 -0.202185 0.000000 -1.257853 2.468525 0.000000 0O 2px 0.014667 -0.000000 -0.000000 -0.000000 -0.000000 3.197405 0O 2py 0.000000 0.000000 1.677653 0.000000 0.000000 0.000000 0O 3pz -0.000000 0.671716 -0.000000 -0.368674 -0.012820 -0.000000 0O 3px 1.072512 0.000000 -0.000000 -0.000000 -0.000000 -0.128557 0O 3py -0.000000 -0.000000 -0.571262 -0.000000 0.000000 -0.000000 0O 1dz2 -0.000000 -0.000431 0.000000 -0.004484 0.016625 0.000000 0O 1dxz -0.037006 -0.000000 0.000000 0.000000 0.000000 -0.044728 0O 1dyz -0.000000 -0.000000 -0.006024 0.000000 0.000000 0.000000 0O 1dx2y2 0.000000 -0.020884 0.000000 0.001328 -0.056955 -0.000000 0O 1dxy -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 0O 2dz2 0.000000 -0.403980 0.000000 -0.394246 0.274028 0.000000 0O 2dxz 0.875481 0.000000 -0.000000 -0.000000 -0.000000 1.676119 0O 2dyz 0.000000 0.000000 0.254990 0.000000 0.000000 -0.000000 0O 2dx2y2 -0.000000 0.780533 -0.000000 -0.247369 0.956457 0.000000 0O 2dxy -0.000000 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-1.520428 2H 3s -0.385589 -0.152831 0.000000 0.346497 0.363005 0.403251 2H 1pz 0.535119 0.899096 -0.000000 -0.051134 0.678231 0.871857 2H 1px 0.820860 0.496770 -0.000000 -0.602771 1.204441 0.962937 2H 1py -0.000000 -0.000000 -0.330000 0.000000 0.000000 -0.000000 30 31 32 33 34 35 5.11378 5.21535 5.39672 5.42037 5.48474 6.06227 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0O 1s 0.000000 -0.000016 -0.000000 -0.000000 -0.000000 0.000000 0O 2s 0.000000 -0.001139 -0.000000 -0.000000 -0.000000 0.000000 0O 3s 0.000000 0.038481 -0.000000 0.000000 0.000000 -0.000000 0O 4s -0.000000 -0.112339 0.000000 -0.000000 -0.000000 0.000000 0O 5s -0.000000 -0.177904 0.000000 -0.000000 0.000000 -0.000000 0O 1pz 0.000000 0.045790 0.000000 0.000000 0.000000 -0.000000 0O 1px 0.000000 -0.000000 0.000000 -0.000000 0.114557 0.285465 0O 1py -0.004568 -0.000000 0.063858 -0.000000 -0.000000 -0.000000 0O 2pz -0.000000 -0.181473 0.000000 -0.000000 0.000000 0.000000 0O 2px 0.000000 0.000000 0.000000 0.000000 -0.560676 -1.674968 0O 2py 0.013048 -0.000000 -0.171037 0.000000 -0.000000 -0.000000 0O 3pz -0.000000 -0.108642 0.000000 -0.000000 0.000000 -0.000000 0O 3px -0.000000 0.000000 0.000000 0.000000 -0.157765 0.196999 0O 3py 0.005602 -0.000000 -0.071258 0.000000 -0.000000 -0.000000 0O 1dz2 0.000000 -0.154904 0.000000 -0.000000 -0.000000 0.000000 0O 1dxz 0.000000 0.000000 -0.000000 -0.000000 0.018041 -0.748236 0O 1dyz -0.011554 0.000000 -0.191054 0.000000 0.000000 0.000000 0O 1dx2y2 -0.000000 0.040778 0.000000 -0.000000 0.000000 -0.000000 0O 1dxy -0.000000 -0.000000 0.000000 0.273655 0.000000 -0.000000 0O 2dz2 -0.000000 -0.074162 -0.000000 -0.000000 0.000000 -0.000000 0O 2dxz 0.000000 0.000000 0.000000 0.000000 -0.225856 -0.537916 0O 2dyz 0.035345 -0.000000 -0.076848 0.000000 -0.000000 -0.000000 0O 2dx2y2 0.000000 0.016502 -0.000000 -0.000000 -0.000000 0.000000 0O 2dxy 0.000000 -0.000000 0.000000 0.079006 0.000000 0.000000 0O 1f0 0.000000 -0.911401 -0.000000 -0.000000 -0.000000 -0.000000 0O 1f+1 0.000000 -0.000000 -0.000000 -0.000000 0.742405 -0.586387 0O 1f-1 -0.927562 -0.000000 -0.378146 0.000000 -0.000000 -0.000000 0O 1f+2 0.000000 -0.416025 0.000000 -0.000000 0.000000 0.000000 0O 1f-2 -0.000000 -0.000000 0.000000 1.018842 0.000000 -0.000000 0O 1f+3 0.000000 -0.000000 -0.000000 -0.000000 0.762952 0.520982 0O 1f-3 -0.373418 -0.000000 0.954987 -0.000000 0.000000 0.000000 1H 1s 0.000000 0.006705 0.000000 0.000000 -0.140178 -0.669829 1H 2s 0.000000 0.169025 -0.000000 0.000000 -0.325580 -0.593761 1H 3s -0.000000 0.000839 0.000000 -0.000000 0.023618 0.171484 1H 1pz -0.000000 0.104987 -0.000000 -0.000000 0.367356 0.441847 1H 1px 0.000000 0.156479 -0.000000 0.000000 0.029420 -0.634528 1H 1py -0.021445 -0.000000 0.273190 0.268426 0.000000 0.000000 2H 1s 0.000000 0.006705 0.000000 -0.000000 0.140178 0.669829 2H 2s 0.000000 0.169025 -0.000000 -0.000000 0.325580 0.593761 2H 3s 0.000000 0.000839 0.000000 0.000000 -0.023618 -0.171484 2H 1pz -0.000000 0.104987 0.000000 0.000000 -0.367356 -0.441847 2H 1px -0.000000 -0.156479 -0.000000 -0.000000 0.029420 -0.634528 2H 1py -0.021445 -0.000000 0.273190 -0.268426 -0.000000 -0.000000 36 37 38 39 40 41 6.24571 6.33052 6.39496 6.44272 6.93590 7.01221 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0O 1s 0.014889 -0.000000 -0.000000 0.004411 0.023221 -0.000000 0O 2s 0.051986 -0.000000 -0.000000 0.017496 0.082852 -0.000000 0O 3s -0.737515 0.000000 -0.000000 -0.293093 -1.294792 0.000000 0O 4s 1.809530 -0.000000 0.000000 0.728516 3.082536 -0.000000 0O 5s -0.433289 0.000000 0.000000 0.323560 0.567685 -0.000000 0O 1pz -0.131608 0.000000 -0.000000 -0.094628 -0.257196 -0.000000 0O 1px -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.374775 0O 1py -0.000000 -0.025617 0.000000 -0.000000 0.000000 0.000000 0O 2pz 0.810579 0.000000 0.000000 0.553559 1.605346 -0.000000 0O 2px -0.000000 -0.000000 0.000000 -0.000000 0.000000 2.107496 0O 2py 0.000000 0.105742 0.000000 -0.000000 0.000000 0.000000 0O 3pz -0.166758 0.000000 0.000000 0.193078 0.228700 -0.000000 0O 3px 0.000000 0.000000 0.000000 0.000000 0.000000 0.296108 0O 3py -0.000000 0.047112 0.000000 -0.000000 0.000000 0.000000 0O 1dz2 0.154263 0.000000 -0.000000 -1.171176 0.103947 -0.000000 0O 1dxz 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.983422 0O 1dyz 0.000000 -1.160859 -0.000000 -0.000000 -0.000000 0.000000 0O 1dx2y2 0.986268 0.000000 -0.000000 0.081153 -0.679806 0.000000 0O 1dxy 0.000000 -0.000000 1.152116 -0.000000 -0.000000 -0.000000 0O 2dz2 -0.015558 -0.000000 0.000000 0.860904 -0.047209 0.000000 0O 2dxz -0.000000 -0.000000 0.000000 -0.000000 0.000000 1.929286 0O 2dyz -0.000000 0.700215 0.000000 0.000000 0.000000 0.000000 0O 2dx2y2 -0.174549 -0.000000 0.000000 0.058291 1.305904 -0.000000 0O 2dxy -0.000000 0.000000 -0.771668 0.000000 0.000000 0.000000 0O 1f0 -0.225333 -0.000000 0.000000 0.090012 -0.496855 0.000000 0O 1f+1 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.607196 0O 1f-1 -0.000000 0.087106 0.000000 -0.000000 0.000000 0.000000 0O 1f+2 0.523035 -0.000000 0.000000 0.223123 0.960186 -0.000000 0O 1f-2 0.000000 0.000000 -0.311908 0.000000 0.000000 -0.000000 0O 1f+3 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.514430 0O 1f-3 -0.000000 -0.198718 -0.000000 -0.000000 0.000000 0.000000 1H 1s -0.439174 -0.000000 0.000000 -0.161921 -0.872876 0.941319 1H 2s -0.227063 -0.000000 -0.000000 -0.449371 -1.249283 1.205464 1H 3s 0.081887 0.000000 0.000000 0.017479 0.099831 -0.175575 1H 1pz 0.283512 0.000000 -0.000000 -0.062786 0.663702 -0.478555 1H 1px -0.417997 -0.000000 -0.000000 -0.376319 -0.695942 0.710507 1H 1py -0.000000 -0.180405 -0.230275 -0.000000 0.000000 0.000000 2H 1s -0.439174 0.000000 -0.000000 -0.161921 -0.872876 -0.941319 2H 2s -0.227063 0.000000 -0.000000 -0.449371 -1.249283 -1.205464 2H 3s 0.081887 0.000000 -0.000000 0.017479 0.099831 0.175575 2H 1pz 0.283512 -0.000000 -0.000000 -0.062786 0.663702 0.478555 2H 1px 0.417997 -0.000000 0.000000 0.376319 0.695942 0.710507 2H 1py -0.000000 -0.180405 0.230275 -0.000000 0.000000 0.000000 42 43.34820 0.00000 -------- 0O 1s 1.390532 0O 2s -1.695824 0O 3s 1.590831 0O 4s -1.786658 0O 5s 0.723866 0O 1pz 0.037766 0O 1px 0.000000 0O 1py 0.000000 0O 2pz -0.244473 0O 2px 0.000000 0O 2py 0.000000 0O 3pz 0.068410 0O 3px -0.000000 0O 3py 0.000000 0O 1dz2 0.000823 0O 1dxz 0.000000 0O 1dyz -0.000000 0O 1dx2y2 0.010114 0O 1dxy 0.000000 0O 2dz2 -0.010248 0O 2dxz 0.000000 0O 2dyz 0.000000 0O 2dx2y2 -0.108250 0O 2dxy 0.000000 0O 1f0 0.025104 0O 1f+1 0.000000 0O 1f-1 0.000000 0O 1f+2 -0.052967 0O 1f-2 0.000000 0O 1f+3 -0.000000 0O 1f-3 0.000000 1H 1s 0.096501 1H 2s 0.168573 1H 3s -0.156930 1H 1pz -0.079122 1H 1px 0.102190 1H 1py 0.000000 2H 1s 0.096501 2H 2s 0.168573 2H 3s -0.156930 2H 1pz -0.079122 2H 1px -0.102190 2H 1py -0.000000 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 O : -0.647143 1 H : 0.323572 2 H : 0.323572 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 O s : 3.808605 s : 3.808605 pz : 1.588222 p : 4.814977 px : 1.264119 py : 1.962635 dz2 : 0.003201 d : 0.022194 dxz : 0.014279 dyz : 0.002636 dx2y2 : 0.002079 dxy : 0.000000 f0 : 0.000033 f : 0.001367 f+1 : 0.000066 f-1 : 0.000020 f+2 : 0.000696 f-2 : 0.000000 f+3 : 0.000414 f-3 : 0.000137 1 H s : 0.628105 s : 0.628105 pz : 0.014906 p : 0.048324 px : 0.016132 py : 0.017286 2 H s : 0.628105 s : 0.628105 pz : 0.014906 p : 0.048324 px : 0.016132 py : 0.017286 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 O : -0.307913 1 H : 0.153957 2 H : 0.153957 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 O s : 3.459186 s : 3.459186 pz : 1.617624 p : 4.813634 px : 1.293340 py : 1.902670 dz2 : 0.001470 d : 0.032654 dxz : 0.024975 dyz : 0.000935 dx2y2 : 0.005275 dxy : 0.000000 f0 : 0.000219 f : 0.002440 f+1 : 0.000499 f-1 : 0.000000 f+2 : 0.001189 f-2 : 0.000000 f+3 : 0.000533 f-3 : 0.000000 1 H s : 0.683123 s : 0.683123 pz : 0.056974 p : 0.162920 px : 0.057749 py : 0.048197 2 H s : 0.683123 s : 0.683123 pz : 0.056974 p : 0.162920 px : 0.057749 py : 0.048197 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 O 8.6471 8.0000 -0.6471 1.8142 1.8142 -0.0000 1 H 0.6764 1.0000 0.3236 0.9126 0.9126 -0.0000 2 H 0.6764 1.0000 0.3236 0.9126 0.9126 -0.0000 Mayer bond orders larger than 0.100000 B( 0-O , 1-H ) : 0.9071 B( 0-O , 2-H ) : 0.9071 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 2 sec Total time .... 2.616 sec Sum of individual times .... 2.349 sec ( 89.8%) SCF preparation .... 0.133 sec ( 5.1%) Fock matrix formation .... 2.184 sec ( 83.5%) Startup .... 0.001 sec ( 0.1% of F) Split-RI-J .... 0.107 sec ( 4.9% of F) Chain of spheres X .... 1.576 sec ( 72.2% of F) XC integration .... 0.714 sec ( 32.7% of F) Basis function eval. .... 0.284 sec ( 39.7% of XC) Density eval. .... 0.103 sec ( 14.4% of XC) XC-Functional eval. .... 0.175 sec ( 24.5% of XC) XC-Potential eval. .... 0.109 sec ( 15.3% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.007 sec ( 0.3%) Total Energy calculation .... 0.002 sec ( 0.1%) Population analysis .... 0.004 sec ( 0.1%) Orbital Transformation .... 0.003 sec ( 0.1%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.011 sec ( 0.4%) SOSCF solution .... 0.005 sec ( 0.2%) Finished LeanSCF after 2.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 5.9 MB ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... job.gbw Number of atoms ... 3 Number of basis functions ... 43 Max core memory ... 4096 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 3 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.0000, 0.0000, 0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 7.2 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -76.377475462156 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) done ( 1.2 sec) XC gradient ... done ( 0.3 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 O : -0.000000007 0.000000006 -0.000001082 2 H : -0.000000157 0.000000001 0.000000515 3 H : 0.000000163 -0.000000007 0.000000567 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000000062 -0.0000000680 -0.0000000122 Norm of the Cartesian gradient ... 0.0000013454 RMS gradient ... 0.0000004485 MAX gradient ... 0.0000010824 ------- TIMINGS ------- Total SCF gradient time .... 1.671 sec Densities .... 0.000 sec ( 0.0%) One electron gradient .... 0.009 sec ( 0.6%) RI-J Coulomb gradient .... 0.196 sec ( 11.7%) COSX gradient .... 1.183 sec ( 70.8%) XC gradient .... 0.283 sec ( 17.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 7.9 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 3 Number of internal coordinates .... 3 Current Energy .... -76.377475462 Eh Current gradient norm .... 0.000001345 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Evaluating the initial hessian .... (Almloef) done Projecting the Hessian .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 1.000000000 Lowest eigenvalues of augmented Hessian: -0.000000000 0.322019640 0.520873342 Length of the computed step .... 0.000002244 The final length of the internal step .... 0.000002244 Converting the step to Cartesian space: Initial RMS(Int)= 0.0000012953 Transforming coordinates: Iter 0: RMS(Cart)= 0.0000005353 RMS(Int)= 0.0000012953 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0000005097 0.0001000000 YES MAX gradient 0.0000006022 0.0003000000 YES RMS step 0.0000012953 0.0020000000 YES MAX step 0.0000018702 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0000 Max(Angles) 0.00 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- ***********************HURRAY******************** *** THE OPTIMIZATION HAS CONVERGED *** ************************************************* --------------------------------------------------------------------------- Redundant Internal Coordinates --- Optimized Parameters --- (Angstroem and degrees) Definition OldVal dE/dq Step FinalVal ---------------------------------------------------------------------------- 1. B(H 1,O 0) 0.9595 0.000000 -0.0000 0.9595 2. B(H 2,O 0) 0.9595 0.000000 -0.0000 0.9595 3. A(H 1,O 0,H 2) 105.07 -0.000001 0.00 105.07 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 6.613 %) Internal coordinates : 0.000 s ( 4.810 %) B/P matrices and projection : 0.000 s (17.635 %) Hessian update/contruction : 0.000 s (17.836 %) Making the step : 0.000 s (14.429 %) Converting the step to Cartesian: 0.000 s ( 6.613 %) Storing new data : 0.000 s ( 5.912 %) Checking convergence : 0.000 s ( 7.415 %) Final printing : 0.000 s (18.437 %) Total time : 0.001 s ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 1 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O 0.000000 0.000000 -0.065314 H -0.761589 0.000000 0.518347 H 0.761589 0.000000 0.518347 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 0.000000 0.000000 -0.123426 1 H 1.0000 0 1.008 -1.439195 0.000000 0.979533 2 H 1.0000 0 1.008 1.439195 0.000000 0.979533 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 0.959519810123 0.00000000 0.00000000 H 1 2 0 0.959519788766 105.06887386 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.813229661204 0.00000000 0.00000000 H 1 2 0 1.813229620846 105.06887386 0.00000000 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 2 Type H : 5s1p contracted to 3s1p pattern {311/1} Atom 0O basis set group => 1 Atom 1H basis set group => 2 Atom 2H basis set group => 2 ------------------------- BASIS SET IN INPUT FORMAT ------------------------- # Basis set for element : H NewGTO H S 3 1 34.0613410000 0.0254393072 2 5.1235746000 0.1900859489 3 1.1646626000 0.8524411301 S 1 1 0.3272304100 1.0000000000 S 1 1 0.1030724100 1.0000000000 P 1 1 0.8000000000 1.0000000000 end; # Basis set for element : O NewGTO O S 6 1 27032.3826310000 0.0005722733 2 4052.3871392000 0.0044353233 3 922.3272271000 0.0230201076 4 261.2407098900 0.0928224906 5 85.3546413510 0.2937850002 6 31.0350352450 0.6740160450 S 2 1 12.2608607280 0.6383993702 2 4.9987076005 0.3953458713 S 1 1 1.1703108158 1.0000000000 S 1 1 0.4647474099 1.0000000000 S 1 1 0.1850453636 1.0000000000 P 4 1 63.2749548010 0.0120183321 2 14.6270493790 0.0830054217 3 4.4501223456 0.3199174393 4 1.5275799647 0.7071554292 P 1 1 0.5293511794 1.0000000000 P 1 1 0.1747842127 1.0000000000 D 1 1 2.3140000000 1.0000000000 D 1 1 0.6450000000 1.0000000000 F 1 1 1.4280000000 1.0000000000 end; --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0O basis set group => 1 Atom 1H basis set group => 2 Atom 2H basis set group => 2 ------------------------------------- AUXILIARY/J BASIS SET IN INPUT FORMAT ------------------------------------- # Auxiliary/J basis set for element : H NewAuxJGTO H S 3 1 15.6752927000 0.1007184237 2 3.6063578000 0.3404257499 3 1.2080016000 0.6491996172 S 1 1 0.4726794000 1.0000000000 S 1 1 0.2018100000 1.0000000000 P 2 1 2.0281365000 0.5596620919 2 0.5358730000 0.5596620919 D 1 1 2.2165124000 1.0000000000 end; # Auxiliary/J basis set for element : O NewAuxJGTO O S 7 1 2876.8216605000 0.0168151159 2 1004.7443032000 0.0340137548 3 369.7579954000 0.1194951309 4 142.9442404000 0.2664627624 5 57.8366425000 0.4202764046 6 24.3864983000 0.2765077335 7 10.6622662000 0.0057008815 S 1 1 4.8070437000 -1.0000000000 S 1 1 2.2210770000 1.0000000000 S 1 1 1.0447795000 1.0000000000 S 1 1 0.4968425000 1.0000000000 S 1 1 0.2371384000 1.0000000000 P 2 1 64.2613382000 -0.2731534179 2 16.3006076000 -0.8168011598 P 1 1 4.3550542000 1.0000000000 P 1 1 1.2019554000 1.0000000000 P 1 1 0.3354196000 1.0000000000 D 2 1 9.2146611000 -0.4661230638 2 2.8435251000 -0.6600908911 D 1 1 0.9955759000 -1.0000000000 D 1 1 0.3649441000 -1.0000000000 F 2 1 2.6420115000 0.5931563945 2 0.7345613000 0.5931563945 G 1 1 1.3931000000 -1.0000000000 end; ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - 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, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 3 Number of basis functions ... 43 Number of shells ... 19 Maximum angular momentum ... 3 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 Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 71 # of shells in Aux-J ... 25 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 Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 19 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 190 Shell pairs after pre-screening ... 190 Total number of primitive shell pairs ... 556 Primitive shell pairs kept ... 535 la=0 lb=0: 66 shell pairs la=1 lb=0: 55 shell pairs la=1 lb=1: 15 shell pairs la=2 lb=0: 22 shell pairs la=2 lb=1: 10 shell pairs la=2 lb=2: 3 shell pairs la=3 lb=0: 11 shell pairs la=3 lb=1: 5 shell pairs la=3 lb=2: 2 shell pairs la=3 lb=3: 1 shell pairs Checking whether 4 symmetric matrices of dimension 43 fit in memory :Max Core in MB = 4096.00 MB in use = 3.40 MB left = 4092.60 MB needed = 0.03 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 9.171450443043 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 8.386e-03 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.001 sec ------------------- 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... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 12754 Total number of batches ... 201 Average number of points per batch ... 63 Average number of grid points per atom ... 4251 -------------------- 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... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 1652 Total number of batches ... 14 Average number of points per batch ... 118 Average number of grid points per atom ... 551 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... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 3500 Total number of batches ... 29 Average number of points per batch ... 120 Average number of grid points per atom ... 1167 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... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 7780 Total number of batches ... 62 Average number of points per batch ... 125 Average number of grid points per atom ... 2593 UseSFitting ... on Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 13.8 MB ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... PBE PBE kappa parameter XKappa .... 0.804000 PBE mue parameter XMuePBE .... 0.219520 Correlation Functional Correlation .... PBE PBE beta parameter CBetaPBE .... 0.066725 LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.250000 Scaling of DF-GGA-X ScalDFX .... 0.750000 Scaling of DF-GGA-C ScalDFC .... 1.000000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 NL short-range parameter .... 6.900000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 71 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... job Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 10 Basis Dimension Dim .... 43 Nuclear Repulsion ENuc .... 9.1714504430 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 1 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: job.gbw Input Geometry matches current geometry (good) Input basis set matches current basis set (good) Occupation numbers will be reassigned to an Aufbau configuration MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 0.0 sec) ------------------ **** ENERGY FILE WAS UPDATED (job.en.tmp) **** Finished Guess after 0.1 sec Maximum memory used throughout the entire GUESS-calculation: 7.1 MB ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -76.3775080323924556 0.00e+00 5.86e-07 5.43e-06 1.22e-06 0.2 *** Restarting incremental Fock matrix formation *** 2 -76.3775080321811828 2.11e-10 4.62e-07 4.92e-06 3.07e-06 0.3 3 -76.3775080324066522 -2.25e-10 2.89e-07 3.16e-06 4.32e-06 0.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 3 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 0.284 sec) Old exchange energy : -2.234163754 Eh New exchange energy : -2.234138289 Eh Exchange energy change after final integration : 0.000025465 Eh Total energy after final integration : -76.377482568 Eh **** ENERGY FILE WAS UPDATED (job.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -76.37748256755303 Eh -2078.33696 eV Components: Nuclear Repulsion : 9.17145044304257 Eh 249.56785 eV Electronic Energy : -85.54895847539483 Eh -2327.90551 eV One Electron Energy: -123.05774046548950 Eh -3348.57136 eV Two Electron Energy: 37.50878199009468 Eh 1020.66585 eV Virial components: Potential Energy : -152.49346546169792 Eh -4149.55815 eV Kinetic Energy : 76.11598289414489 Eh 2071.22119 eV Virial Ratio : 2.00343554222734 DFT components: N(Alpha) : 5.000000239647 electrons N(Beta) : 5.000000239647 electrons N(Total) : 10.000000479295 electrons E(X) : -6.697582230772 Eh E(C) : -0.327089485866 Eh E(XC) : -7.024671716638 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.2547e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.1640e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.8937e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 1.0209e-05 Tolerance : 5.0000e-07 Last Orbital Gradient ... 4.3169e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.3044e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -19.201533 -522.5003 1 2.0000 -1.038888 -28.2696 2 2.0000 -0.546899 -14.8819 3 2.0000 -0.402315 -10.9475 4 2.0000 -0.326813 -8.8930 5 0.0000 0.031508 0.8574 6 0.0000 0.106226 2.8906 7 0.0000 0.374115 10.1802 8 0.0000 0.423040 11.5115 9 0.0000 0.445184 12.1141 10 0.0000 0.455308 12.3896 11 0.0000 0.589901 16.0520 12 0.0000 0.612156 16.6576 13 0.0000 1.175478 31.9864 14 0.0000 1.196790 32.5663 15 0.0000 1.305907 35.5355 16 0.0000 1.537354 41.8335 17 0.0000 1.646123 44.7933 18 0.0000 1.764870 48.0246 19 0.0000 1.998469 54.3811 20 0.0000 2.069952 56.3263 21 0.0000 2.118325 57.6425 22 0.0000 2.299143 62.5629 23 0.0000 2.399992 65.3071 24 0.0000 2.609416 71.0058 25 0.0000 2.634127 71.6782 26 0.0000 2.640614 71.8548 27 0.0000 2.798990 76.1644 28 0.0000 3.657466 99.5247 29 0.0000 3.954856 107.6171 30 0.0000 5.113780 139.1530 31 0.0000 5.215347 141.9168 32 0.0000 5.396717 146.8521 33 0.0000 5.420364 147.4956 34 0.0000 5.484741 149.2474 35 0.0000 6.062266 164.9626 36 0.0000 6.245700 169.9541 37 0.0000 6.330514 172.2620 38 0.0000 6.394957 174.0156 39 0.0000 6.442710 175.3151 40 0.0000 6.935893 188.7352 41 0.0000 7.012199 190.8116 42 0.0000 43.348186 1179.5641 ------------------ MOLECULAR ORBITALS (RHF, ROHF) ------------------ 0 1 2 3 4 5 -19.20153 -1.03889 -0.54690 -0.40231 -0.32681 0.03151 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 -------- -------- -------- -------- -------- -------- 0O 1s 0.435372 -0.097233 -0.000000 0.036378 -0.000000 0.032884 0O 2s 0.639842 -0.229415 -0.000000 0.087435 -0.000000 0.083507 0O 3s 0.032715 0.329558 0.000000 -0.135981 0.000000 -0.191030 0O 4s -0.020464 0.447494 0.000000 -0.198740 -0.000000 0.047708 0O 5s 0.008368 0.153228 0.000000 -0.218022 0.000000 -1.189100 0O 1pz 0.001782 0.082725 -0.000000 0.412898 -0.000000 -0.155408 0O 1px -0.000000 0.000000 -0.380828 -0.000000 0.000000 0.000000 0O 1py -0.000000 0.000000 0.000000 0.000000 0.471256 0.000000 0O 2pz -0.002763 0.072942 -0.000000 0.330348 -0.000000 -0.111589 0O 2px 0.000000 0.000000 -0.304921 -0.000000 -0.000000 0.000000 0O 2py 0.000000 -0.000000 0.000000 0.000000 0.393047 0.000000 0O 3pz 0.001043 0.011047 -0.000000 0.233356 -0.000000 -0.333771 0O 3px 0.000000 0.000000 -0.119948 -0.000000 -0.000000 0.000000 0O 3py -0.000000 0.000000 -0.000000 0.000000 0.331819 -0.000000 0O 1dz2 0.000033 0.001234 0.000000 0.004486 0.000000 -0.001513 0O 1dxz -0.000000 0.000000 -0.011964 -0.000000 -0.000000 -0.000000 0O 1dyz 0.000000 0.000000 0.000000 0.000000 0.004172 0.000000 0O 1dx2y2 0.000180 0.004463 -0.000000 0.002526 -0.000000 0.001751 0O 1dxy -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0O 2dz2 -0.000134 0.004689 -0.000000 0.026943 -0.000000 -0.008699 0O 2dxz 0.000000 -0.000000 -0.026812 0.000000 -0.000000 0.000000 0O 2dyz -0.000000 -0.000000 -0.000000 -0.000000 0.027256 -0.000000 0O 2dx2y2 -0.000857 0.010868 0.000000 -0.000355 0.000000 0.006771 0O 2dxy 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0O 1f0 0.000136 -0.001548 0.000000 0.000949 -0.000000 -0.000330 0O 1f+1 -0.000000 0.000000 -0.001026 0.000000 0.000000 -0.000000 0O 1f-1 -0.000000 -0.000000 -0.000000 0.000000 0.002073 -0.000000 0O 1f+2 -0.000307 0.004680 -0.000000 0.003765 0.000000 -0.001104 0O 1f-2 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0O 1f+3 -0.000000 -0.000000 0.005147 0.000000 0.000000 -0.000000 0O 1f-3 -0.000000 -0.000000 -0.000000 -0.000000 -0.005176 0.000000 1H 1s 0.000786 0.092961 0.146888 0.086086 -0.000000 0.037329 1H 2s 0.001446 0.069627 0.185163 0.122862 -0.000000 0.087421 1H 3s -0.001736 0.006381 0.061995 0.040997 0.000000 0.946910 1H 1pz -0.000556 -0.008212 -0.017363 0.010181 0.000000 0.018689 1H 1px 0.000804 0.014842 0.008439 0.017023 0.000000 -0.028166 1H 1py -0.000000 0.000000 0.000000 0.000000 0.025914 0.000000 2H 1s 0.000786 0.092961 -0.146888 0.086086 -0.000000 0.037329 2H 2s 0.001446 0.069627 -0.185163 0.122862 -0.000000 0.087421 2H 3s -0.001736 0.006381 -0.061995 0.040997 -0.000000 0.946910 2H 1pz -0.000556 -0.008212 0.017363 0.010181 0.000000 0.018689 2H 1px -0.000804 -0.014842 0.008439 -0.017023 -0.000000 0.028166 2H 1py -0.000000 0.000000 0.000000 0.000000 0.025914 0.000000 6 7 8 9 10 11 0.10623 0.37412 0.42304 0.44518 0.45531 0.58990 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0O 1s -0.000000 -0.000000 0.035449 -0.000000 -0.006374 -0.000000 0O 2s 0.000000 -0.000000 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0O 2dx2y2 -0.174553 0.000000 0.000000 0.058292 -1.305906 0.000000 0O 2dxy -0.000000 -0.000000 0.771669 0.000000 0.000000 0.000000 0O 1f0 -0.225332 -0.000000 -0.000000 0.090011 0.496857 -0.000000 0O 1f+1 0.000000 -0.000000 0.000000 0.000000 0.000000 0.607196 0O 1f-1 0.000000 0.087106 0.000000 0.000000 0.000000 -0.000000 0O 1f+2 0.523031 -0.000000 0.000000 0.223125 -0.960188 0.000000 0O 1f-2 -0.000000 0.000000 0.311910 0.000000 -0.000000 0.000000 0O 1f+3 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.514432 0O 1f-3 0.000000 -0.198719 -0.000000 -0.000000 -0.000000 -0.000000 1H 1s -0.439172 0.000000 0.000000 -0.161923 0.872880 0.941321 1H 2s -0.227059 0.000000 0.000000 -0.449372 1.249285 1.205466 1H 3s 0.081886 0.000000 -0.000000 0.017480 -0.099832 -0.175575 1H 1pz 0.283510 0.000000 0.000000 -0.062785 -0.663703 -0.478554 1H 1px -0.417995 0.000000 0.000000 -0.376321 0.695944 0.710509 1H 1py 0.000000 -0.180405 0.230276 0.000000 0.000000 0.000000 2H 1s -0.439172 0.000000 -0.000000 -0.161923 0.872880 -0.941321 2H 2s -0.227059 -0.000000 0.000000 -0.449372 1.249285 -1.205467 2H 3s 0.081886 0.000000 0.000000 0.017480 -0.099832 0.175575 2H 1pz 0.283510 0.000000 0.000000 -0.062785 -0.663703 0.478555 2H 1px 0.417995 -0.000000 0.000000 0.376321 -0.695944 0.710509 2H 1py 0.000000 -0.180405 -0.230276 -0.000000 -0.000000 -0.000000 42 43.34819 0.00000 -------- 0O 1s 1.390532 0O 2s -1.695824 0O 3s 1.590831 0O 4s -1.786659 0O 5s 0.723867 0O 1pz 0.037766 0O 1px -0.000000 0O 1py -0.000000 0O 2pz -0.244472 0O 2px 0.000000 0O 2py 0.000000 0O 3pz 0.068410 0O 3px 0.000000 0O 3py -0.000000 0O 1dz2 0.000823 0O 1dxz -0.000000 0O 1dyz -0.000000 0O 1dx2y2 0.010114 0O 1dxy 0.000000 0O 2dz2 -0.010247 0O 2dxz 0.000000 0O 2dyz -0.000000 0O 2dx2y2 -0.108250 0O 2dxy -0.000000 0O 1f0 0.025104 0O 1f+1 -0.000000 0O 1f-1 -0.000000 0O 1f+2 -0.052967 0O 1f-2 0.000000 0O 1f+3 -0.000000 0O 1f-3 -0.000000 1H 1s 0.096502 1H 2s 0.168573 1H 3s -0.156930 1H 1pz -0.079122 1H 1px 0.102190 1H 1py -0.000000 2H 1s 0.096502 2H 2s 0.168573 2H 3s -0.156930 2H 1pz -0.079122 2H 1px -0.102190 2H 1py -0.000000 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 O : -0.647135 1 H : 0.323567 2 H : 0.323567 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 O s : 3.808606 s : 3.808606 pz : 1.588215 p : 4.814968 px : 1.264117 py : 1.962636 dz2 : 0.003201 d : 0.022194 dxz : 0.014278 dyz : 0.002635 dx2y2 : 0.002079 dxy : 0.000000 f0 : 0.000033 f : 0.001367 f+1 : 0.000066 f-1 : 0.000020 f+2 : 0.000696 f-2 : -0.000000 f+3 : 0.000414 f-3 : 0.000137 1 H s : 0.628109 s : 0.628109 pz : 0.014906 p : 0.048323 px : 0.016131 py : 0.017286 2 H s : 0.628109 s : 0.628109 pz : 0.014906 p : 0.048323 px : 0.016131 py : 0.017286 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 O : -0.307910 1 H : 0.153955 2 H : 0.153955 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 O s : 3.459187 s : 3.459187 pz : 1.617621 p : 4.813629 px : 1.293338 py : 1.902670 dz2 : 0.001470 d : 0.032653 dxz : 0.024974 dyz : 0.000935 dx2y2 : 0.005275 dxy : 0.000000 f0 : 0.000219 f : 0.002440 f+1 : 0.000499 f-1 : 0.000000 f+2 : 0.001189 f-2 : 0.000000 f+3 : 0.000533 f-3 : 0.000000 1 H s : 0.683125 s : 0.683125 pz : 0.056974 p : 0.162920 px : 0.057749 py : 0.048197 2 H s : 0.683125 s : 0.683125 pz : 0.056974 p : 0.162920 px : 0.057749 py : 0.048197 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 O 8.6471 8.0000 -0.6471 1.8142 1.8142 -0.0000 1 H 0.6764 1.0000 0.3236 0.9126 0.9126 -0.0000 2 H 0.6764 1.0000 0.3236 0.9126 0.9126 -0.0000 Mayer bond orders larger than 0.100000 B( 0-O , 1-H ) : 0.9071 B( 0-O , 2-H ) : 0.9071 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 1 sec Total time .... 1.415 sec Sum of individual times .... 1.158 sec ( 81.9%) SCF preparation .... 0.135 sec ( 9.5%) Fock matrix formation .... 1.007 sec ( 71.1%) Startup .... 0.001 sec ( 0.1% of F) Split-RI-J .... 0.042 sec ( 4.2% of F) Chain of spheres X .... 0.903 sec ( 89.7% of F) XC integration .... 0.283 sec ( 28.1% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.113 sec ( 39.8% of XC) Density eval. .... 0.041 sec ( 14.7% of XC) XC-Functional eval. .... 0.070 sec ( 24.7% of XC) XC-Potential eval. .... 0.043 sec ( 15.1% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.002 sec ( 0.1%) Total Energy calculation .... 0.001 sec ( 0.1%) Population analysis .... 0.008 sec ( 0.6%) Orbital Transformation .... 0.001 sec ( 0.1%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.001 sec ( 0.1%) SOSCF solution .... 0.004 sec ( 0.3%) Finished LeanSCF after 1.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 6.0 MB ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... job.gbw Number of atoms ... 3 Number of basis functions ... 43 Max core memory ... 4096 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... YES ( 3 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.0000, 0.0000, 0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Calculating integrals ... Geometrical perturbation right hand sides ----------------------- GEOMETRIC PERTURBATIONS (3 nuclei) ----------------------- MaxCore ... 4096 MB Number of batches ... 1 BATCH 0: Atoms 0 - 2 ( 9 perturbations) => H(core) and overlap derivative integrals ... done ( 0.0 sec) => Making and storing internal U-coefficients ... done ( 0.0 sec) => RI-J derivative integrals ... done ( 0.1 sec) => RI-J response operators ... done ( 0.0 sec) => Chain of spheres derivative integrals ... done ( 0.5 sec) => Chain of spheres response operator ... done ( 0.2 sec) => XC derivative integrals ... done ( 1.0 sec) => XC response operators ... done ( 0.2 sec) => Completing and storing right hand sides ... done ( 0.0 sec) => Total time for right hand sides = 2.2 sec geometrical perturbations done ( 2.2 sec) Property integrals calculated in 2.3 sec Maximum memory used throughout the entire PROPINT-calculation: 9.4 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -76.377482567553 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... job.gbw Number of atoms ... 3 Number of basis functions ... 43 Max core memory ... 4096 MB Electric field perturbation ... NO Quadrupolar field perturbation ... NO Magnetic field perturbation (no GIAO) ... NO Magnetic field perturbation (with GIAO) ... NO Linear momentum (velocity) perturbation ... NO Spin-orbit coupling perturbation ... NO Choice of electric origin ... Center of mass Position of electric origin ... 0.000000 0.000000 0.000002 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... YES ( 9 perturbations) Nucleus-orbit perturbations ... NO ( 0 perturbations) Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations) Total number of real perturbations ... 9 Total number of imaginary perturbations ... 0 Total number of triplet perturbations ... 0 Total number of SOC perturbations ... 0 ********************** * REAL PERTURBATIONS * ********************** ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 43 Dimension of the CPSCF-problem ... 190 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 9 Perturbation type ... REAL ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 2.5664e-01 ( 0.2 sec 0/ 9 done) ITERATION 1: ||err||_max = 1.7873e-02 ( 0.2 sec 0/ 9 done) ITERATION 2: ||err||_max = 2.7305e-03 ( 0.2 sec 0/ 9 done) ITERATION 3: ||err||_max = 3.4171e-04 ( 0.2 sec 4/ 9 done) ITERATION 4: ||err||_max = 5.3672e-05 ( 0.2 sec 9/ 9 done) CP-SCF equations solved in 1.0 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 6.9 MB ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... job.gbw Number of atoms ... 3 Number of basis functions ... 43 Max core memory ... 4096 MB Electric properties: Dipole moment ... YES Quadrupole moment ... NO Static polarizability (Dipole/Dipole) ... NO Static polarizability (Dipole/Quad.) ... NO Static polarizability (Quad./Quad.) ... NO Static polarizability (Velocity) ... NO Static hyperpolarizability ... NO Atomic electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability ... NO Choice of electric origin ... Center of mass Position of electric origin ... 0.000000 0.000000 0.000002 General magnetic properties: Magnetizability ... NO EPR properties: g-Tensor (aka g-matrix) ... NO Zero-Field splitting spin-orbit ... NO Zero-field splitting spin-spin ... NO Hyperfine couplings ... NO ( 0 nuclei) Quadrupole couplings ... NO ( 0 nuclei) Contact density ... NO ( 0 nuclei) NMR properties: Chemical shifts ... NO ( 0 nuclei) Spin-rotation constants ... NO ( 0 nuclei) Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Properties with geometric perturbations: SCF Hessian ... YES IR spectrum ... YES VCD spectrum ... NO X-ray spectroscopy properties: SCF XES/XAS/RIXS spectra ... NO SCF SOC stabilization energy ... NO Diagonal Born-Oppenheimer correction ... NO ------------- DIPOLE MOMENT ------------- Method : SCF Type of density : Electron Density Multiplicity : 1 Irrep : 0 Energy : -76.3774825675530309 Eh Basis : AO X Y Z Electronic contribution: 0.000000009 0.000000001 -0.158306978 Nuclear contribution : -0.000000019 0.000000000 0.971632893 ----------------------------------------- Total Dipole Moment : -0.000000009 0.000000001 0.813325915 ----------------------------------------- Magnitude (a.u.) : 0.813325915 Magnitude (Debye) : 2.067310183 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 27.639238 14.416654 9.474661 Rotational constants in MHz : 828603.508563 432200.405611 284043.195350 Dipole components along the rotational axes: x,y,z [a.u.] : -0.000000 0.813326 0.000000 x,y,z [Debye]: -0.000000 2.067310 0.000000 Dipole moment calculation done in 0.0 sec ----------- SCF HESSIAN ----------- Occupied/Occupied contributions to the Hessian: => Occupied/Occupied contributions ... done ( 0.0 sec) Perturbed density contributions to the Hessian: => Perturbed density contributions ... done ( 0.0 sec) Explicit contributions to the Hessian: => Nuclear repulsion Hessian ... done ( 0.0 sec) => HCore and overlap Hessian ... done ( 0.1 sec) => RI-J Hessian ... done ( 0.2 sec) => COSX Hessian ... done ( 12.4 sec) => XC-Hessian ... done ( 1.4 sec) => Explicit contributions done Dipole derivatives ... done ( 0.0 sec) Mass weighting the Hessian ... done Calculating normal modes ... done Scaling frequencies ... done ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: 1622.52 cm**-1 7: 3850.64 cm**-1 8: 3958.01 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 0 0.000000 -0.000000 -0.070545 1 -0.000000 -0.000000 -0.000000 2 0.071014 0.049449 -0.000000 3 -0.424108 0.587180 0.559844 4 -0.000000 -0.000000 -0.000000 5 -0.563570 -0.392427 -0.429050 6 0.424108 -0.587178 0.559847 7 -0.000000 -0.000000 0.000000 8 -0.563570 -0.392425 0.429051 ----------- IR SPECTRUM ----------- Mode freq eps Int T**2 TX TY TZ cm**-1 L/(mol*cm) km/mol a.u. ---------------------------------------------------------------------------- 6: 1622.52 0.016217 81.96 0.003119 (-0.000000 -0.000000 -0.055849) 7: 3850.64 0.001224 6.18 0.000099 ( 0.000000 0.000000 -0.009958) 8: 3958.01 0.009787 49.46 0.000772 ( 0.027778 0.000000 0.000000) * The epsilon (eps) is given for a Dirac delta lineshape. ** The dipole moment derivative (T) already includes vibrational overlap. The first frequency considered to be a vibration is 6 The total number of vibrations considered is 3 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 18.02 AMU Quasi RRHO ... True Cut-Off Frequency ... 1.00 cm^-1 Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 1622.52 E(vib) ... 0.00 freq. 3850.64 E(vib) ... 0.00 freq. 3958.01 E(vib) ... 0.00 ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excited vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -76.37748257 Eh Zero point energy ... 0.02148581 Eh 13.48 kcal/mol Thermal vibrational correction ... 0.00000294 Eh 0.00 kcal/mol Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -76.35316128 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.00283549 Eh 1.78 kcal/mol Non-thermal (ZPE) correction 0.02148581 Eh 13.48 kcal/mol ----------------------------------------------------------------------- Total correction 0.02432129 Eh 15.26 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total thermal energy ... -76.35316128 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -76.35221707 Eh Note: Rotational entropy computed according to Herzberg Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 Point Group: C2v, Symmetry Number: 2 Rotational constants in cm-1: 27.639262 14.416666 9.474669 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 using a reference frequency of 100.0 cm-1 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as multiplied by the temperature to get units of energy Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol Vibrational entropy ... 0.00000332 Eh 0.00 kcal/mol Rotational entropy ... 0.00496810 Eh 3.12 kcal/mol Translational entropy ... 0.01644380 Eh 10.32 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.02141522 Eh 13.44 kcal/mol In case the symmetry of your molecule has not been determined correctly or in case you have a reason to use a different symmetry number we print out the resulting rotational entropy values for sn=1,12: non-linear molecules ----------------------------------- | sn= 1 | S(rot)= 0.00562256 Eh 3.53 kcal/mol| | sn= 2 | S(rot)= 0.00496810 Eh 3.12 kcal/mol| | sn= 3 | S(rot)= 0.00458527 Eh 2.88 kcal/mol| | sn= 4 | S(rot)= 0.00431365 Eh 2.71 kcal/mol| | sn= 5 | S(rot)= 0.00410296 Eh 2.57 kcal/mol| | sn= 6 | S(rot)= 0.00393081 Eh 2.47 kcal/mol| | sn= 7 | S(rot)= 0.00378527 Eh 2.38 kcal/mol| | sn= 8 | S(rot)= 0.00365919 Eh 2.30 kcal/mol| | sn= 9 | S(rot)= 0.00354798 Eh 2.23 kcal/mol| | sn=10 | S(rot)= 0.00344850 Eh 2.16 kcal/mol| | sn=11 | S(rot)= 0.00335851 Eh 2.11 kcal/mol| | sn=12 | S(rot)= 0.00327636 Eh 2.06 kcal/mol| linear molecules --------------------------------------- | Dinfh | S(rot)= 0.00320270 Eh 2.01 kcal/mol| | Cinfv | S(rot)= 0.00385716 Eh 2.42 kcal/mol| -------------------------------------------------------- ------------------- GIBBS FREE ENERGY ------------------- The Gibbs free energy is G = H - T*S Total enthalpy ... -76.35221707 Eh Total entropy correction ... -0.02141522 Eh -13.44 kcal/mol ----------------------------------------------------------------------- Final Gibbs free energy ... -76.37363229 Eh For completeness - the Gibbs free energy minus the electronic energy G-E(el) ... 0.00385028 Eh 2.42 kcal/mol Maximum memory used throughout the entire PROP-calculation: 11.2 MB -------------------------------- 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 job.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. Neese, F. An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix J. Comp. Chem. 2003 24(14), 1740-1747 doi.org/10.1002/jcc.10318 2. Neese, F.; Wennmohs, F.; Hansen, A.; Becker, U. Efficient, approximate and parallel Hartree-Fock and hybrid DFT calculations. A 'chain-of-spheres' algorithm for the Hartree-Fock exchange Chem. Phys. 2009 356(1-3), 98-109 doi.org/10.1016/j.chemphys.2008.10.036 3. Bykov, D.; Petrenko, T.; Izsak, R.; Kossmann, S.; Becker, U.; Valeev, E.; Neese, F. Efficient implementation of the analytic second derivatives of Hartree-Fock and hybrid DFT energies: a detailed analysis of different approximations Molec. Phys. 2015 113 , 1961-1977 doi.org/10.1080/00268976.2015.1025114 4. Helmich-Paris, B.; de Souza, B.; Neese, F.; Izsák, R. An improved chain of spheres for exchange algorithm J. Chem. Phys. 2021 155(10), 104109 doi.org/10.1063/5.0058766 5. Neese, F. The SHARK Integral Generation and Digestion System J. Comp. Chem. 2022 44(3), 381 doi.org/10.1002/jcc.26942 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. Izsak, R.; Neese, F. An overlap fitted chain of spheres exchange method J. Chem. Phys. 2011 135 , 144105 doi.org/10.1063/1.3646921 2. Izsak, R.; Hansen, A.; Neese, F. The resolution of identity and chain of spheres approximations for the LPNO-CCSD singles Fock term Molec. Phys. 2012 110 , 2413-2417 doi.org/10.1080/00268976.2012.687466 3. Neese, F. The ORCA program system WIRES Comput. Molec. Sci. 2012 2(1), 73-78 doi.org/10.1002/wcms.81 4. Izsak, R.; Neese, F.; Klopper, W. Robust fitting techniques in the chain of spheres approximation to the Fock exchange: The role of the complementary space J. Chem. Phys. 2013 139 , doi.org/10.1063/1.4819264 5. 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 6. 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 7. 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: Sum of individual times ... 24.677 sec (= 0.411 min) Startup calculation ... 0.681 sec (= 0.011 min) 2.8 % SCF iterations ... 4.374 sec (= 0.073 min) 17.7 % Property integrals ... 2.464 sec (= 0.041 min) 10.0 % SCF Response ... 1.180 sec (= 0.020 min) 4.8 % Property calculations ... 14.185 sec (= 0.236 min) 57.5 % SCF Gradient evaluation ... 1.787 sec (= 0.030 min) 7.2 % Geometry relaxation ... 0.006 sec (= 0.000 min) 0.0 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 0 minutes 24 seconds 831 msec