nohup: ignoring input ***************** * 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 SkylakeX SINGLE_THREADED Core in use : SkylakeX Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Mon Jul 6 12:10:15 2026 * Host name: dirac.ttk.pte.hu * Process ID: 2494350 * Working dir.: /home/nora/SU/P2_frek *********************************** *************************************** The coordinates will be read from file: ethanol_opt.xyz *************************************** 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-SVP 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! ================================================================================ ================================================================================ INPUT FILE ================================================================================ NAME = ethanol_freq.inp | 1> ! B3LYP def2-SVP Freq | 2> | 3> * xyzfile 0 1 ethanol_opt.xyz | 4> | 5> | 6> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -2.082216 0.441546 0.066773 C -1.211038 -0.230218 -0.010385 H -1.279316 -0.957490 0.818067 C 0.097016 0.551175 0.051447 O 1.238111 -0.265048 -0.119843 H 0.146965 1.127419 0.999612 H 1.258066 -0.906177 0.603172 H 0.129973 1.292109 -0.764794 H -1.283201 -0.788540 -0.957456 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -3.934818 0.834400 0.126182 1 C 6.0000 0 12.011 -2.288531 -0.435048 -0.019625 2 H 1.0000 0 1.008 -2.417556 -1.809394 1.545922 3 C 6.0000 0 12.011 0.183333 1.041570 0.097221 4 O 8.0000 0 15.999 2.339691 -0.500867 -0.226471 5 H 1.0000 0 1.008 0.277723 2.130513 1.888994 6 H 1.0000 0 1.008 2.377401 -1.712427 1.139830 7 H 1.0000 0 1.008 0.245613 2.441733 -1.445251 8 H 1.0000 0 1.008 -2.424899 -1.490125 -1.809330 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.102800650407 0.00000000 0.00000000 H 2 1 0 1.104499526651 107.44473241 0.00000000 C 2 1 3 1.524927319676 111.26303083 238.18197778 O 4 2 1 1.413385571751 113.06025100 183.35772491 H 4 2 1 1.110661688034 109.81880660 58.10748215 H 5 4 2 0.966538298376 108.00374209 298.15687064 H 4 2 1 1.102868283594 109.86927617 301.43571849 H 2 1 3 1.101759935334 108.48687236 116.38536392 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.083991209580 0.00000000 0.00000000 H 2 1 0 2.087201620417 107.44473241 0.00000000 C 2 1 3 2.881695008322 111.26303083 238.18197778 O 4 2 1 2.670911652245 113.06025100 183.35772491 H 4 2 1 2.098846417823 109.81880660 58.10748215 H 5 4 2 1.826492681876 108.00374209 298.15687064 H 4 2 1 2.084119017780 109.86927617 301.43571849 H 2 1 3 2.082024543108 108.48687236 116.38536392 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type H : 4s1p contracted to 2s1p pattern {31/1} Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 3 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Atom 0H basis set group => 1 Atom 1C basis set group => 2 Atom 2H basis set group => 1 Atom 3C basis set group => 2 Atom 4O basis set group => 3 Atom 5H basis set group => 1 Atom 6H basis set group => 1 Atom 7H basis set group => 1 Atom 8H basis set group => 1 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0H basis set group => 1 Atom 1C basis set group => 2 Atom 2H basis set group => 1 Atom 3C basis set group => 2 Atom 4O basis set group => 3 Atom 5H basis set group => 1 Atom 6H basis set group => 1 Atom 7H basis set group => 1 Atom 8H basis set group => 1 ------------------------------------------------------------------------------ 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 ... 9 Number of basis functions ... 72 Number of shells ... 36 Maximum angular momentum ... 2 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 ... 1.000e-10 Tcut ... 1.000e-11 Tpresel ... 1.000e-11 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 ... 213 # of shells in Aux-J ... 75 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 = 36 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 1.0e-11 Total number of shell pairs ... 666 Shell pairs after pre-screening ... 664 Total number of primitive shell pairs ... 2268 Primitive shell pairs kept ... 1939 la=0 lb=0: 230 shell pairs la=1 lb=0: 251 shell pairs la=1 lb=1: 78 shell pairs la=2 lb=0: 63 shell pairs la=2 lb=1: 36 shell pairs la=2 lb=2: 6 shell pairs Checking whether 4 symmetric matrices of dimension 72 fit in memory :Max Core in MB = 4096.00 MB in use = 4.09 MB left = 4091.91 MB needed = 0.08 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 81.489066722880 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.824e-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-10 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 ... 37758 Total number of batches ... 594 Average number of points per batch ... 63 Average number of grid points per atom ... 4195 -------------------- 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-10 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 ... 4849 Total number of batches ... 44 Average number of points per batch ... 110 Average number of grid points per atom ... 539 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-10 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 ... 10203 Total number of batches ... 83 Average number of points per batch ... 122 Average number of grid points per atom ... 1134 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-10 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 ... 22475 Total number of batches ... 180 Average number of points per batch ... 124 Average number of grid points per atom ... 2497 UseSFitting ... on Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 16.0 MB ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... B88 X-Alpha parameter XAlpha .... 0.666667 Becke's b parameter XBeta .... 0.004200 Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.200000 Scaling of DF-GGA-X ScalDFX .... 0.720000 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 NL short-range parameter .... 4.800000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 213 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... ethanol_freq Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 26 Basis Dimension Dim .... 72 Nuclear Repulsion ENuc .... 81.4890667229 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) .... 5.000e-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 .... 1.000e-10 Eh Primitive CutOff TCut .... 1.000e-11 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-06 Eh 1-El. energy change .... 1.000e-03 Eh Orbital Gradient TolG .... 5.000e-05 Orbital Rotation angle TolX .... 5.000e-05 DIIS Error TolErr .... 1.000e-06 ------------------------------ 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 = 25.998435910 EX = -20.245405454 EC = -0.846140006 EX+EC = -21.091545460 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 ( 0.1 sec) ------------------ **** ENERGY FILE WAS UPDATED (ethanol_freq.en.tmp) **** Finished Guess after 0.1 sec Maximum memory used throughout the entire GUESS-calculation: 7.0 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 -154.7022668489798889 0.00e+00 5.44e-03 7.77e-02 2.48e-01 0.700 0.5 2 -154.7615295121493659 -5.93e-02 3.68e-03 4.81e-02 1.06e-01 0.700 0.3 ***Turning on AO-DIIS*** 3 -154.7846279710366844 -2.31e-02 1.38e-03 1.45e-02 3.57e-02 0.700 0.3 4 -154.7982799283127520 -1.37e-02 2.18e-03 1.76e-02 1.65e-02 0.000 0.3 5 -154.8283233105569821 -3.00e-02 4.04e-04 4.28e-03 5.53e-03 0.000 0.3 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -154.8284511915334747 -1.28e-04 1.63e-04 1.59e-03 1.85e-03 0.3 *** Restarting incremental Fock matrix formation *** 7 -154.8284589772161439 -7.79e-06 1.05e-04 1.02e-03 1.96e-04 0.5 8 -154.8284593112061884 -3.34e-07 2.92e-05 5.32e-04 1.68e-04 0.4 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 0.731 sec) Old exchange energy : -4.140025517 Eh New exchange energy : -4.140023905 Eh Exchange energy change after final integration : 0.000001612 Eh Total energy after final integration : -154.828458545 Eh **** ENERGY FILE WAS UPDATED (ethanol_freq.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -154.82845854506306 Eh -4213.09655 eV Components: Nuclear Repulsion : 81.48906672287994 Eh 2217.43024 eV Electronic Energy : -236.31752687985647 Eh -6430.52683 eV One Electron Energy: -371.00683892920711 Eh -10095.60934 eV Two Electron Energy: 134.68931204935063 Eh 3665.08251 eV Virial components: Potential Energy : -308.18027479366219 Eh -8386.01161 eV Kinetic Energy : 153.35181624859914 Eh 4172.91507 eV Virial Ratio : 2.00962911514573 DFT components: N(Alpha) : 13.000004239565 electrons N(Beta) : 13.000004239565 electrons N(Total) : 26.000008479130 electrons E(X) : -16.430131937958 Eh E(C) : -1.006589030114 Eh E(XC) : -17.436720968072 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 3.3399e-07 Tolerance : 1.0000e-06 Last MAX-Density change ... 5.3208e-04 Tolerance : 1.0000e-05 Last RMS-Density change ... 2.9226e-05 Tolerance : 1.0000e-06 Last DIIS Error ... 1.8544e-03 Tolerance : 1.0000e-06 Last Orbital Gradient ... 1.6752e-04 Tolerance : 5.0000e-05 Last Orbital Rotation ... 1.2563e-04 Tolerance : 5.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -19.119250 -520.2612 1 2.0000 -10.226443 -278.2757 2 2.0000 -10.178976 -276.9840 3 2.0000 -0.998043 -27.1581 4 2.0000 -0.733362 -19.9558 5 2.0000 -0.612132 -16.6569 6 2.0000 -0.496230 -13.5031 7 2.0000 -0.446863 -12.1598 8 2.0000 -0.426554 -11.6071 9 2.0000 -0.377004 -10.2588 10 2.0000 -0.365949 -9.9580 11 2.0000 -0.317086 -8.6283 12 2.0000 -0.264367 -7.1938 13 0.0000 0.051683 1.4064 14 0.0000 0.090947 2.4748 15 0.0000 0.108979 2.9655 16 0.0000 0.121227 3.2988 17 0.0000 0.136157 3.7050 18 0.0000 0.157544 4.2870 19 0.0000 0.213674 5.8144 20 0.0000 0.239498 6.5171 21 0.0000 0.423007 11.5106 22 0.0000 0.447373 12.1736 23 0.0000 0.474795 12.9198 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 H : 0.009924 1 C : -0.038917 2 H : 0.003241 3 C : 0.171454 4 O : -0.322479 5 H : -0.009811 6 H : 0.157244 7 H : 0.006634 8 H : 0.022710 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 H s : 0.967108 s : 0.967108 pz : 0.004974 p : 0.022968 px : 0.010141 py : 0.007853 1 C s : 3.018021 s : 3.018021 pz : 1.010688 p : 2.993071 px : 0.982395 py : 0.999988 dz2 : 0.005510 d : 0.027825 dxz : 0.002096 dyz : 0.009021 dx2y2 : 0.003420 dxy : 0.007777 2 H s : 0.973729 s : 0.973729 pz : 0.009844 p : 0.023030 px : 0.004562 py : 0.008624 3 C s : 2.999850 s : 2.999850 pz : 1.020741 p : 2.763554 px : 0.822854 py : 0.919959 dz2 : 0.009413 d : 0.065142 dxz : 0.007479 dyz : 0.014266 dx2y2 : 0.015669 dxy : 0.018315 4 O s : 3.735035 s : 3.735035 pz : 1.565239 p : 4.574269 px : 1.565257 py : 1.443774 dz2 : 0.002325 d : 0.013175 dxz : 0.002008 dyz : 0.003893 dx2y2 : 0.002412 dxy : 0.002537 5 H s : 0.989195 s : 0.989195 pz : 0.011379 p : 0.020616 px : 0.002963 py : 0.006275 6 H s : 0.774641 s : 0.774641 pz : 0.026435 p : 0.068115 px : 0.015974 py : 0.025707 7 H s : 0.972809 s : 0.972809 pz : 0.009994 p : 0.020556 px : 0.002627 py : 0.007935 8 H s : 0.954594 s : 0.954594 pz : 0.011602 p : 0.022696 px : 0.004185 py : 0.006909 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 H : 0.026818 1 C : -0.079046 2 H : 0.017288 3 C : 0.066241 4 O : -0.146694 5 H : 0.000240 6 H : 0.071648 7 H : 0.018023 8 H : 0.025482 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 H s : 0.908924 s : 0.908924 pz : 0.012238 p : 0.064257 px : 0.030289 py : 0.021730 1 C s : 2.854749 s : 2.854749 pz : 1.063943 p : 3.153583 px : 1.035744 py : 1.053895 dz2 : 0.014658 d : 0.070714 dxz : 0.003836 dyz : 0.022322 dx2y2 : 0.009022 dxy : 0.020876 2 H s : 0.919151 s : 0.919151 pz : 0.026853 p : 0.063561 px : 0.012494 py : 0.024214 3 C s : 2.843965 s : 2.843965 pz : 1.071173 p : 2.945075 px : 0.904981 py : 0.968921 dz2 : 0.022024 d : 0.144718 dxz : 0.013259 dyz : 0.035156 dx2y2 : 0.033734 dxy : 0.040545 4 O s : 3.451392 s : 3.451392 pz : 1.614225 p : 4.670771 px : 1.573218 py : 1.483329 dz2 : 0.003801 d : 0.024531 dxz : 0.002376 dyz : 0.008610 dx2y2 : 0.004633 dxy : 0.005110 5 H s : 0.937353 s : 0.937353 pz : 0.032581 p : 0.062408 px : 0.009707 py : 0.020119 6 H s : 0.749881 s : 0.749881 pz : 0.074724 p : 0.178471 px : 0.039933 py : 0.063813 7 H s : 0.921065 s : 0.921065 pz : 0.028073 p : 0.060912 px : 0.009207 py : 0.023632 8 H s : 0.910052 s : 0.910052 pz : 0.032670 p : 0.064466 px : 0.012097 py : 0.019699 ***************************** * 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 H 0.9901 1.0000 0.0099 0.9887 0.9887 -0.0000 1 C 6.0389 6.0000 -0.0389 4.0026 4.0026 0.0000 2 H 0.9968 1.0000 0.0032 0.9898 0.9898 0.0000 3 C 5.8285 6.0000 0.1715 4.0790 4.0790 -0.0000 4 O 8.3225 8.0000 -0.3225 2.0814 2.0814 -0.0000 5 H 1.0098 1.0000 -0.0098 0.9684 0.9684 0.0000 6 H 0.8428 1.0000 0.1572 1.0175 1.0175 -0.0000 7 H 0.9934 1.0000 0.0066 0.9754 0.9754 -0.0000 8 H 0.9773 1.0000 0.0227 0.9929 0.9929 0.0000 Mayer bond orders larger than 0.100000 B( 0-H , 1-C ) : 0.9558 B( 1-C , 2-H ) : 0.9683 B( 1-C , 3-C ) : 1.0979 B( 1-C , 8-H ) : 0.9679 B( 3-C , 4-O ) : 1.0364 B( 3-C , 5-H ) : 0.9499 B( 3-C , 7-H ) : 0.9520 B( 4-O , 6-H ) : 0.9857 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 4 sec Total time .... 4.028 sec Sum of individual times .... 3.624 sec ( 90.0%) SCF preparation .... 0.041 sec ( 1.0%) Fock matrix formation .... 3.570 sec ( 88.6%) Startup .... 0.000 sec ( 0.0% of F) Split-RI-J .... 0.189 sec ( 5.3% of F) Chain of spheres X .... 2.802 sec ( 78.5% of F) XC integration .... 0.960 sec ( 26.9% of F) Basis function eval. .... 0.444 sec ( 46.2% of XC) Density eval. .... 0.155 sec ( 16.2% of XC) XC-Functional eval. .... 0.114 sec ( 11.9% of XC) XC-Potential eval. .... 0.207 sec ( 21.6% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.002 sec ( 0.0%) Total Energy calculation .... 0.000 sec ( 0.0%) Population analysis .... 0.001 sec ( 0.0%) Orbital Transformation .... 0.001 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.006 sec ( 0.2%) SOSCF solution .... 0.002 sec ( 0.0%) Finished LeanSCF after 4.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 8.5 MB ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... ethanol_freq.gbw Number of atoms ... 9 Number of basis functions ... 72 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 ( 9 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1351, -0.0072, -0.0268) 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 (9 nuclei) ----------------------- MaxCore ... 4096 MB Number of batches ... 1 BATCH 0: Atoms 0 - 8 ( 27 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 ( 0.3 sec) => RI-J response operators ... done ( 0.0 sec) => Chain of spheres derivative integrals ... done ( 1.6 sec) => Chain of spheres response operator ... done ( 1.0 sec) => XC derivative integrals ... done ( 5.4 sec) => XC response operators ... done ( 1.2 sec) => Completing and storing right hand sides ... done ( 0.0 sec) => Total time for right hand sides = 9.7 sec geometrical perturbations done ( 9.7 sec) Property integrals calculated in 9.7 sec Maximum memory used throughout the entire PROPINT-calculation: 17.6 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -154.828458545063 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... ethanol_freq.gbw Number of atoms ... 9 Number of basis functions ... 72 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 ... 0.135094 -0.007176 -0.026773 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... YES ( 27 perturbations) Nucleus-orbit perturbations ... NO ( 0 perturbations) Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations) Total number of real perturbations ... 27 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 ... 72 Dimension of the CPSCF-problem ... 767 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-03 Number of perturbations ... 27 Perturbation type ... REAL ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 2.0770e-01 ( 0.6 sec 0/ 27 done) ITERATION 1: ||err||_max = 2.4704e-02 ( 0.6 sec 0/ 27 done) ITERATION 2: ||err||_max = 6.5751e-03 ( 0.6 sec 2/ 27 done) ITERATION 3: ||err||_max = 1.8981e-03 ( 0.6 sec 14/ 27 done) ITERATION 4: ||err||_max = 3.4819e-04 ( 0.4 sec 27/ 27 done) CP-SCF equations solved in 2.8 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 17.0 MB ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... ethanol_freq.gbw Number of atoms ... 9 Number of basis functions ... 72 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 ... 0.135094 -0.007176 -0.026773 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 : -154.8284585450630573 Eh Basis : AO X Y Z Electronic contribution: 2.894807060 -0.309002803 -0.332975262 Nuclear contribution : -3.302633677 0.213464959 0.796242088 ----------------------------------------- Total Dipole Moment : -0.407826617 -0.095537844 0.463266825 ----------------------------------------- Magnitude (a.u.) : 0.624552785 Magnitude (Debye) : 1.587487019 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 1.145124 0.305732 0.270408 Rotational constants in MHz : 34329.958429 9165.610776 8106.639461 Dipole components along the rotational axes: x,y,z [a.u.] : -0.418207 -0.075021 -0.457757 x,y,z [Debye]: -1.062997 -0.190688 -1.163525 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 ( 0.3 sec) => RI-J Hessian ... done ( 0.7 sec) => COSX Hessian ... done ( 27.2 sec) => XC-Hessian ... done ( 5.4 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: 274.70 cm**-1 7: 314.01 cm**-1 8: 424.92 cm**-1 9: 804.98 cm**-1 10: 895.42 cm**-1 11: 1061.42 cm**-1 12: 1094.97 cm**-1 13: 1141.71 cm**-1 14: 1271.69 cm**-1 15: 1371.73 cm**-1 16: 1385.18 cm**-1 17: 1416.79 cm**-1 18: 1459.79 cm**-1 19: 1467.54 cm**-1 20: 1497.11 cm**-1 21: 2964.40 cm**-1 22: 3016.87 cm**-1 23: 3068.72 cm**-1 24: 3096.98 cm**-1 25: 3116.22 cm**-1 26: 3803.24 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 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 11 0 0.010310 -0.003933 0.098986 -0.010431 -0.644836 -0.212160 1 -0.042156 -0.090703 0.399880 -0.032168 -0.542551 -0.193814 2 0.565628 0.140538 0.069603 0.177094 -0.052835 0.073678 3 -0.005088 0.040181 -0.187478 -0.002266 -0.221592 0.027580 4 0.002768 -0.016911 0.030508 0.003557 -0.000922 0.144251 5 -0.004807 0.017875 0.016082 -0.044533 0.009803 -0.031020 6 0.285751 0.173403 -0.448322 0.342276 0.126893 0.517905 7 -0.335029 -0.047459 0.100353 0.258302 -0.130913 0.160009 8 -0.276794 0.006033 0.055234 0.211380 -0.070645 0.023741 9 -0.001153 0.001381 -0.013683 -0.000088 0.036611 -0.111403 10 0.002025 0.038701 -0.176774 0.007898 0.140499 -0.106323 11 -0.061422 -0.044100 -0.040901 -0.065649 0.013162 0.040342 12 0.001674 -0.001896 0.211532 0.003409 0.133018 0.004055 13 -0.015620 0.023183 0.108643 -0.005294 -0.066971 0.004062 14 0.045262 0.050130 0.032034 0.014368 -0.013007 0.007252 15 -0.016887 -0.032926 -0.106360 -0.208890 0.228941 -0.218454 16 0.079153 0.104083 -0.132158 -0.401843 0.104218 0.082161 17 -0.107906 -0.077690 -0.060652 0.196929 0.012078 -0.073076 18 0.075275 -0.595893 0.094967 -0.056495 0.021557 0.482049 19 0.174217 -0.576600 -0.221776 0.063865 -0.052827 -0.226873 20 0.210831 -0.463345 -0.255370 0.076698 0.009062 -0.210817 21 0.012302 0.013843 -0.065997 0.236699 0.195339 0.102549 22 -0.062610 -0.021403 -0.182435 0.357136 0.117297 -0.287292 23 -0.120124 -0.097943 -0.047578 0.262848 0.003837 -0.109894 24 -0.318948 -0.019636 -0.533741 -0.329218 0.165012 0.262545 25 0.377226 0.004475 0.054612 -0.297761 -0.095410 -0.050600 26 -0.200871 0.009223 0.026053 0.159894 0.031299 0.070186 12 13 14 15 16 17 0 -0.047716 -0.266262 0.053339 0.203140 -0.268732 -0.107507 1 -0.057194 -0.201068 0.062864 0.235709 -0.390524 -0.239593 2 0.118115 -0.164576 -0.190726 -0.011918 -0.157889 0.041235 3 -0.074188 -0.041339 0.006714 -0.032864 0.102615 0.084178 4 -0.074347 0.080427 -0.034877 -0.065739 0.053711 0.006667 5 -0.076822 0.084461 0.104816 -0.018611 0.006961 -0.003417 6 0.000939 0.083148 -0.229776 0.196198 -0.324025 -0.296020 7 0.060539 -0.201202 -0.202347 0.121748 -0.073172 0.078382 8 0.060092 -0.150825 -0.071772 0.144604 -0.132872 0.031469 9 0.227338 0.110365 -0.018561 -0.075431 0.008863 -0.131021 10 -0.018356 -0.179609 0.049456 0.041818 0.022499 -0.040010 11 0.078595 -0.133325 -0.088565 -0.044085 -0.036557 0.026055 12 -0.151793 -0.082261 -0.017809 -0.014146 -0.017839 0.018262 13 0.089360 0.105912 -0.012405 -0.004771 -0.014159 0.024021 14 0.011973 0.042598 0.014476 0.053522 0.038478 -0.023536 15 0.112588 0.400797 -0.459497 0.706066 0.109944 0.430016 16 0.320501 -0.470681 -0.076821 -0.079216 -0.099099 0.073686 17 -0.098533 0.031249 0.020614 -0.026638 0.020771 -0.078234 18 0.383247 -0.217884 0.380559 0.394564 0.328246 -0.228983 19 -0.133355 0.136946 -0.183468 -0.215800 -0.171060 0.130715 20 -0.214341 0.066057 -0.157425 -0.157707 -0.121724 0.087089 21 0.501229 0.039860 0.544459 -0.061444 -0.396661 0.689070 22 -0.245277 0.105995 0.178818 0.186951 0.114587 -0.081944 23 -0.127621 0.117093 0.047884 0.073855 0.026365 0.027334 24 -0.365907 0.443490 0.134741 0.076403 -0.493977 -0.218278 25 -0.258911 0.130790 0.244130 0.111353 -0.064101 0.054800 26 0.051121 0.007119 -0.071972 -0.124643 0.107279 -0.005072 18 19 20 21 22 23 0 0.021052 0.157090 0.089023 0.034790 0.406921 0.162600 1 0.109590 0.229635 0.126409 -0.035568 -0.325884 -0.129562 2 -0.686470 0.050587 0.023099 -0.002328 -0.032596 -0.021071 3 -0.006528 -0.006506 -0.000447 -0.002815 -0.040036 -0.013290 4 -0.005680 0.045665 0.015579 0.002181 -0.031502 0.015740 5 0.045981 0.000588 0.000787 0.004704 0.011342 -0.027073 6 0.503198 0.007125 -0.014862 0.001117 0.031821 -0.013094 7 -0.163585 -0.425040 -0.198737 0.031795 0.453972 -0.155709 8 -0.069848 -0.396340 -0.183034 -0.033230 -0.526978 0.180638 9 -0.007602 -0.033450 -0.022940 -0.007595 0.002450 -0.002101 10 -0.009656 -0.018036 0.083786 -0.049997 0.004186 -0.043929 11 0.033530 -0.003771 0.006734 -0.057675 0.000142 0.068449 12 0.005881 0.004474 -0.002255 0.001897 -0.000279 0.000891 13 0.003417 -0.005110 0.006501 -0.001155 0.000092 0.000445 14 -0.012176 0.001739 0.002621 0.000081 0.000168 -0.001439 15 0.026189 0.101403 0.113207 0.056241 -0.004888 -0.013210 16 0.059903 0.253557 -0.527359 0.488050 -0.017510 -0.085497 17 -0.006436 -0.163369 0.342343 0.842219 -0.030259 -0.126932 18 -0.106651 0.021543 0.019914 0.003178 -0.002256 -0.004314 19 0.050633 -0.020182 -0.006822 -0.000723 0.002606 -0.007790 20 0.037300 -0.012297 -0.010504 0.003391 -0.003267 0.013374 21 0.056705 0.071394 0.102071 -0.000365 -0.002800 0.029687 22 -0.066187 0.232006 -0.443807 0.118122 -0.027223 0.604969 23 -0.009667 0.213753 -0.448476 -0.154894 0.029987 -0.680591 24 -0.425459 0.046534 0.005116 -0.001028 0.023490 0.007574 25 0.138155 -0.518097 -0.236876 -0.013576 0.238072 0.102418 26 -0.019039 0.317981 0.145357 -0.025262 0.423614 0.164407 24 25 26 0 -0.485373 0.432240 -0.002312 1 0.373234 -0.334891 0.000352 2 0.052494 -0.028558 -0.000060 3 0.038374 -0.031900 -0.000089 4 -0.054182 0.052696 0.000566 5 0.054530 0.069708 -0.000359 6 0.041948 0.003088 0.001632 7 0.421422 0.108802 -0.001623 8 -0.487080 -0.103825 0.003090 9 -0.000523 -0.000256 -0.001383 10 -0.018068 -0.000140 -0.001077 11 0.027799 0.010472 0.002375 12 0.000070 0.000242 0.003133 13 0.000559 -0.000375 -0.042094 14 -0.000689 -0.000376 0.045922 15 -0.006993 -0.006644 -0.002773 16 -0.035758 -0.037200 0.002429 17 -0.059142 -0.061846 -0.000696 18 -0.006524 -0.000661 -0.031674 19 -0.001456 0.001233 0.665677 20 0.004073 0.000886 -0.742775 21 0.014191 0.004098 0.002500 22 0.235693 0.047262 0.007623 23 -0.265030 -0.055369 -0.012558 24 -0.009387 -0.052801 0.000427 25 -0.141101 -0.405504 -0.000258 26 -0.215384 -0.700726 0.000110 ----------- IR SPECTRUM ----------- Mode freq eps Int T**2 TX TY TZ cm**-1 L/(mol*cm) km/mol a.u. ---------------------------------------------------------------------------- 6: 274.70 0.000956 4.83 0.001085 ( 0.011723 0.026853 0.015065) 7: 314.01 0.022173 112.05 0.022035 (-0.095752 -0.075734 -0.084448) 8: 424.92 0.003954 19.98 0.002904 (-0.029891 -0.038557 -0.022879) 9: 804.98 0.000545 2.75 0.000211 (-0.003175 0.008365 0.011456) 10: 895.42 0.001430 7.23 0.000498 (-0.017717 0.013081 0.003640) 11: 1061.42 0.002855 14.43 0.000839 ( 0.014406 -0.024887 -0.003544) 12: 1094.97 0.019958 100.86 0.005688 ( 0.068630 -0.031132 -0.002970) 13: 1141.71 0.004430 22.39 0.001211 ( 0.023195 -0.023447 -0.011094) 14: 1271.69 0.002501 12.64 0.000614 ( 0.021825 -0.009975 -0.006155) 15: 1371.73 0.000292 1.47 0.000066 ( 0.004699 -0.001477 -0.006486) 16: 1385.18 0.001265 6.39 0.000285 ( 0.010180 -0.012215 -0.005669) 17: 1416.79 0.010303 52.07 0.002269 (-0.046222 0.010706 0.004265) 18: 1459.79 0.001521 7.68 0.000325 (-0.009133 0.005557 -0.014519) 19: 1467.54 0.000283 1.43 0.000060 ( 0.003175 -0.007042 0.000728) 20: 1497.11 0.000092 0.46 0.000019 (-0.004313 -0.000674 0.000334) 21: 2964.40 0.015869 80.19 0.001671 (-0.001307 -0.032052 -0.025328) 22: 3016.87 0.003197 16.16 0.000331 (-0.013999 -0.010242 0.005464) 23: 3068.72 0.002957 14.94 0.000301 (-0.004367 -0.010532 0.013066) 24: 3096.98 0.009591 48.47 0.000966 ( 0.009933 -0.020055 0.021578) 25: 3116.22 0.005109 25.82 0.000512 (-0.006655 0.011568 0.018264) 26: 3803.24 0.003884 19.63 0.000319 (-0.005868 0.012505 -0.011307) * 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 21 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 46.07 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. 274.70 E(vib) ... 0.28 freq. 314.01 E(vib) ... 0.25 freq. 424.92 E(vib) ... 0.18 freq. 804.98 E(vib) ... 0.05 freq. 895.42 E(vib) ... 0.03 freq. 1061.42 E(vib) ... 0.02 freq. 1094.97 E(vib) ... 0.02 freq. 1141.71 E(vib) ... 0.01 freq. 1271.69 E(vib) ... 0.01 freq. 1371.73 E(vib) ... 0.01 freq. 1385.18 E(vib) ... 0.00 freq. 1416.79 E(vib) ... 0.00 freq. 1459.79 E(vib) ... 0.00 freq. 1467.54 E(vib) ... 0.00 freq. 1497.11 E(vib) ... 0.00 freq. 2964.40 E(vib) ... 0.00 freq. 3016.87 E(vib) ... 0.00 freq. 3068.72 E(vib) ... 0.00 freq. 3096.98 E(vib) ... 0.00 freq. 3116.22 E(vib) ... 0.00 freq. 3803.24 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 ... -154.82845855 Eh Zero point energy ... 0.07961827 Eh 49.96 kcal/mol Thermal vibrational correction ... 0.00140134 Eh 0.88 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 -154.74460639 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.00423389 Eh 2.66 kcal/mol Non-thermal (ZPE) correction 0.07961827 Eh 49.96 kcal/mol ----------------------------------------------------------------------- Total correction 0.08385215 Eh 52.62 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total thermal energy ... -154.74460639 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -154.74366218 Eh Note: Only C1 symmetry has been detected, increase convergence thresholds if your molecule has a higher symmetry. Symmetry factor of 1.0 is used for the rotational entropy correction. Note: Rotational entropy computed according to Herzberg Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 Point Group: C1, Symmetry Number: 1 Rotational constants in cm-1: 1.145125 0.305732 0.270409 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 ... 0.00211660 Eh 1.33 kcal/mol Rotational entropy ... 0.01062369 Eh 6.67 kcal/mol Translational entropy ... 0.01777359 Eh 11.15 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.03051388 Eh 19.15 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)= 0.01062369 Eh 6.67 kcal/mol| | sn= 2 | S(rot)= 0.00996924 Eh 6.26 kcal/mol| | sn= 3 | S(rot)= 0.00958641 Eh 6.02 kcal/mol| | sn= 4 | S(rot)= 0.00931478 Eh 5.85 kcal/mol| | sn= 5 | S(rot)= 0.00910409 Eh 5.71 kcal/mol| | sn= 6 | S(rot)= 0.00893195 Eh 5.60 kcal/mol| | sn= 7 | S(rot)= 0.00878640 Eh 5.51 kcal/mol| | sn= 8 | S(rot)= 0.00866033 Eh 5.43 kcal/mol| | sn= 9 | S(rot)= 0.00854912 Eh 5.36 kcal/mol| | sn=10 | S(rot)= 0.00844964 Eh 5.30 kcal/mol| | sn=11 | S(rot)= 0.00835965 Eh 5.25 kcal/mol| | sn=12 | S(rot)= 0.00827749 Eh 5.19 kcal/mol| linear molecules --------------------------------------- | Dinfh | S(rot)= 0.00656063 Eh 4.12 kcal/mol| | Cinfv | S(rot)= 0.00721508 Eh 4.53 kcal/mol| -------------------------------------------------------- ------------------- GIBBS FREE ENERGY ------------------- The Gibbs free energy is G = H - T*S Total enthalpy ... -154.74366218 Eh Total entropy correction ... -0.03051388 Eh -19.15 kcal/mol ----------------------------------------------------------------------- Final Gibbs free energy ... -154.77417606 Eh For completeness - the Gibbs free energy minus the electronic energy G-E(el) ... 0.05428248 Eh 34.06 kcal/mol Maximum memory used throughout the entire PROP-calculation: 17.8 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 ethanol_freq.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 ... 50.995 sec (= 0.850 min) Startup calculation ... 0.368 sec (= 0.006 min) 0.7 % SCF iterations ... 4.164 sec (= 0.069 min) 8.2 % Property integrals ... 9.824 sec (= 0.164 min) 19.3 % SCF Response ... 2.981 sec (= 0.050 min) 5.8 % Property calculations ... 33.658 sec (= 0.561 min) 66.0 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 0 minutes 51 seconds 80 msec