diff --git a/arc/parser/adapters/orca.py b/arc/parser/adapters/orca.py index ebe7b3b4e9..4f36978ff3 100644 --- a/arc/parser/adapters/orca.py +++ b/arc/parser/adapters/orca.py @@ -139,7 +139,8 @@ def parse_frequencies(self) -> Optional[np.ndarray]: if len(parts) >= 2 and parts[0].rstrip(':').isdigit(): try: freq = float(parts[1]) - if freq > 0: + # Keep negative freqs (imaginary modes), drop exact zeros (translations/rotations). + if abs(freq) > 0.0: frequencies.append(freq) found_freqs = True except ValueError: diff --git a/arc/parser/parser_test.py b/arc/parser/parser_test.py index 122d14e8ea..384a9f981b 100644 --- a/arc/parser/parser_test.py +++ b/arc/parser/parser_test.py @@ -56,6 +56,7 @@ def test_parse_frequencies(self): ch2o_path_terachem_output = os.path.join(ARC_PATH, 'arc', 'testing', 'freq', 'formaldehyde_freq_terachem_output.out') ncc_path_terachem_output = os.path.join(ARC_PATH, 'arc', 'testing', 'freq', 'ethylamine_freq_terachem_output.out') orca_path = os.path.join(ARC_PATH, 'arc', 'testing', 'freq', 'orca_example_freq.log') + orca_ts_path = os.path.join(ARC_PATH, 'arc', 'testing', 'freq', 'orca_neg_freq_ts.out') dual_freq_path = os.path.join(ARC_PATH, 'arc', 'testing', 'freq', 'dual_freq_output.out') co2_xtb_freqs_path = os.path.join(ARC_PATH, 'arc', 'testing', 'freq', 'CO2_xtb.out') ts_xtb_freqs_path = os.path.join(ARC_PATH, 'arc', 'testing', 'freq', 'TS_NH2+N2H3_xtb.out') @@ -72,6 +73,7 @@ def test_parse_frequencies(self): ch2o_terachem_output_freqs = parser.parse_frequencies(log_file_path=ch2o_path_terachem_output) # TeraChem ncc_terachem_output_freqs = parser.parse_frequencies(log_file_path=ncc_path_terachem_output) # TeraChem orca_freqs = parser.parse_frequencies(log_file_path=orca_path) # Orca + orca_ts_freqs = parser.parse_frequencies(log_file_path=orca_ts_path) # Orca TS (imaginary mode) dual_freqs = parser.parse_frequencies(log_file_path=dual_freq_path) # Gaussian co2_xtb_freqs = parser.parse_frequencies(log_file_path=co2_xtb_freqs_path) ts_xtb_freqs = parser.parse_frequencies(log_file_path=ts_xtb_freqs_path) @@ -106,6 +108,10 @@ def test_parse_frequencies(self): 3087.60678739, 3447.41720077, 3529.23879182], np.float64)) np.testing.assert_almost_equal(orca_freqs, np.array([1151.03, 1250.19, 1526.12, 1846.4, 3010.49, 3070.82], np.float64)) + np.testing.assert_almost_equal(orca_ts_freqs, + np.array([-1271.62, 9.95, 340.56, 351.84, 723.13, 895.07, 1159.62, 1269.11, + 1377.92, 1448.9, 1461.05, 3090.01, 3217.06, 3220.87, 3812.33], + np.float64)) np.testing.assert_almost_equal(dual_freqs, np.array([-1617.8276, 56.9527, 76.681, 121.4038, 182.1572, 194.9796, 202.4056, 209.9621, 273.506, 342.468, 431.985, 464.0768, diff --git a/arc/testing/freq/orca_neg_freq_ts.out b/arc/testing/freq/orca_neg_freq_ts.out new file mode 100644 index 0000000000..1c76e7cf14 --- /dev/null +++ b/arc/testing/freq/orca_neg_freq_ts.out @@ -0,0 +1,1638 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ###### ,####, + ## ## ## ,#' ## #' '# # #' '# + ## ## ####### ## ,######, #####, # # + '#, ,#' ## ## '#, ,#' ,# #, ## #, ,# + '#######' ## ## '#######' #' '# #####' # '####' + + + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship and core code : Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 5.0.4 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : Parallelization + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Marcus Kettner : VPT2 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : Initial AUTO-CI + Lucas Lang : DCDCAS + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization + Dimitrios Manganas : Further ROCIS development; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Original ROCIS implementation + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization, + C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT + MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM, + LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT, + nearIR, NL-DFT gradient (VV10), updates on ESD, + ML-optimized integration grids + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 5.1.0 + For citations please refer to: https://tddft.org/programs/libxc/ + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.15 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SkylakeX SINGLE_THREADED + Core in use : SkylakeX + Copyright (c) 2011-2014, The OpenBLAS Project + + +Your calculation utilizes the atom-pairwise dispersion correction +with the zero-damping scheme (D30) +Cite in your paper: +S.Grimme, J.Antony, S.Ehrlich and H.Krieg, J.Chem.Phys., 132, (2010), 154104 + + +XCFun DFT library Copyright 2009-2010 Ulf Ekstrom and contributors. +See http://admol.org/xcfun for more information. +This is free software; see the source code for copying conditions. +There is ABSOLUTELY NO WARRANTY; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. +For details see the documentation. +Scientific users of this library should cite U. Ekstrom, L. Visscher, R. Bast, A. J. Thorvaldsen and K. Ruud; +J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s +XCFun Version 0.99 + +================================================================================ + +----- 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 + F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +INFO : the flag for use of the SHARK integral package has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = input.in +| 1> !uKS wb97x-d3 def2-tzvp tightscf defgrid3 +| 2> !Freq +| 3> +| 4> %maxcore 32768 +| 5> %pal # job parallelization settings +| 6> nprocs 1 +| 7> end +| 8> %scf # recommended SCF settings +| 9> MaxIter 500 +| 10> end +| 11> +| 12> +| 13> * xyz 0 2 +| 14> O 1.16532400 0.24521400 0.19044100 +| 15> H 1.45962000 -0.62715200 -0.10585700 +| 16> C -1.27302400 -0.21220800 -0.18668000 +| 17> H -1.26887000 -1.09491000 -0.82008800 +| 18> H -1.70923100 -0.39747500 0.79081300 +| 19> H -0.11382300 0.09674400 0.02920100 +| 20> H -1.69544300 0.65642500 -0.68441900 +| 21> * +| 22> +| 23> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 1.165324 0.245214 0.190441 + H 1.459620 -0.627152 -0.105857 + C -1.273024 -0.212208 -0.186680 + H -1.268870 -1.094910 -0.820088 + H -1.709231 -0.397475 0.790813 + H -0.113823 0.096744 0.029201 + H -1.695443 0.656425 -0.684419 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 2.202143 0.463387 0.359881 + 1 H 1.0000 0 1.008 2.758282 -1.185146 -0.200041 + 2 C 6.0000 0 12.011 -2.405667 -0.401015 -0.352774 + 3 H 1.0000 0 1.008 -2.397817 -2.069080 -1.549742 + 4 H 1.0000 0 1.008 -3.229978 -0.751119 1.494420 + 5 H 1.0000 0 1.008 -0.215094 0.182820 0.055182 + 6 H 1.0000 0 1.008 -3.203923 1.240463 -1.293364 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.967173758110 0.00000000 0.00000000 + C 1 2 0 2.509381617815 94.88836400 0.00000000 + H 3 1 2 1.086455600098 103.41486859 344.15607019 + H 3 1 2 1.086320842655 106.62087819 103.30059232 + H 3 1 2 1.218935151214 4.51766674 178.39169707 + H 3 1 2 1.086602600941 107.50982300 224.87436884 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.827693526743 0.00000000 0.00000000 + C 1 2 0 4.742044023167 94.88836400 0.00000000 + H 3 1 2 2.053103540850 103.41486859 344.15607019 + H 3 1 2 2.052848886189 106.62087819 103.30059232 + H 3 1 2 2.303453610805 4.51766674 178.39169707 + H 3 1 2 2.053381332184 107.50982300 224.87436884 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 3 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} + Group 3 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} + +Atom 0O basis set group => 1 +Atom 1H basis set group => 2 +Atom 2C basis set group => 3 +Atom 3H basis set group => 2 +Atom 4H basis set group => 2 +Atom 5H basis set group => 2 +Atom 6H basis set group => 2 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 3 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} + Group 3 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + +Atom 0O basis set group => 1 +Atom 1H basis set group => 2 +Atom 2C basis set group => 3 +Atom 3H basis set group => 2 +Atom 4H basis set group => 2 +Atom 5H basis set group => 2 +Atom 6H basis set group => 2 +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION + -- 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 +------------------------------------------------------------------------------ + + +Reading SHARK input file input.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 92 +Number of shells ... 42 +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 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... Long Range + Mu parameter ... 0.250000 + Scaling (regular/separated) ... 0.195728 0.804272 +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 153 + # of shells in Aux-J ... 55 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 42 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 903 +Shell pairs after pre-screening ... 890 +Total number of primitive shell pairs ... 2544 +Primitive shell pairs kept ... 2149 + la=0 lb=0: 314 shell pairs + la=1 lb=0: 274 shell pairs + la=1 lb=1: 66 shell pairs + la=2 lb=0: 99 shell pairs + la=2 lb=1: 44 shell pairs + la=2 lb=2: 10 shell pairs + la=3 lb=0: 50 shell pairs + la=3 lb=1: 22 shell pairs + la=3 lb=2: 8 shell pairs + la=3 lb=3: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 37.066105265304 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 14.5 MB +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... WB97X-D3 + Correlation Functional Correlation .... WB97X-D3 + Gradients option PostSCFGGA .... off + Hybrid DFT is turned on + Fraction HF Exchange ScalHFX .... 0.195728 + Scaling of DF-GGA-X ScalDFX .... 0.000000 + Scaling of DF-GGA-C ScalDFC .... 1.000000 + Scaling of DF-LDA-C ScalLDAC .... 1.000000 + Perturbative correction .... 0.000000 + Density functional embedding theory .... OFF + Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on + Amount of maximum screened exact exchange .... 0.804272 + Range separation parameter mu (erf(mu*r12)/r12) .... 0.250000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 153 + RIJ-COSX (HFX calculated with COS-X)).... on + + +General Settings: + Integral files IntName .... input + Hartree-Fock type HFTyp .... UHF + Total Charge Charge .... 0 + Multiplicity Mult .... 2 + Number of Electrons NEL .... 19 + Basis Dimension Dim .... 92 + Nuclear Repulsion ENuc .... 37.0661052653 Eh + +Convergence Acceleration: + 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 + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 20 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 16 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold I (grad. norm) .... 1.000e-05 + Converg. threshold II (energy diff.) .... 1.000e-08 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 0.010 + NR start threshold (gradient norm) .... 0.001 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Orbital update algorithm .... Taylor + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Quad. conv. algorithm .... NR + SOSCF CNVSOSCF .... 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 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 500 + 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 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 9.423e-04 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +Time for model grid setup = 0.034 sec + +------------------------------ +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) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.1 sec) + promolecular density results + # of electrons = 18.997566784 + EX = -14.671882029 + EC = -0.589352343 + EX+EC = -15.261234372 +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) + ------------------ +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.959 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 73884 +Total number of batches ... 1158 +Average number of points per batch ... 63 +Average number of grid points per atom ... 10555 +Time for grid setup = 0.817 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 7686 +Total number of batches ... 123 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1098 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 16918 +Total number of batches ... 267 +Average number of points per batch ... 63 +Average number of grid points per atom ... 2417 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.871 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 34555 +Total number of batches ... 543 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4936 +UseSFitting ... on + +Time for X-Grid setup = 0.442 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -116.1603453475 0.000000000000 0.01754643 0.00071929 0.1257209 0.7000 + 1 -116.1991086894 -0.038763341809 0.01101688 0.00052598 0.0642966 0.7000 + ***Turning on DIIS*** + 2 -116.2178253041 -0.018716614794 0.01887283 0.00096547 0.0297083 0.0000 + 3 -116.2491978466 -0.031372542409 0.01091644 0.00040435 0.0342859 0.0000 + 4 -116.2542070868 -0.005009240270 0.00324367 0.00012033 0.0089691 0.0000 + 5 -116.2545672349 -0.000360148108 0.00249546 0.00009087 0.0047574 0.0000 + 6 -116.2547451120 -0.000177877056 0.00154776 0.00006191 0.0029401 0.0000 + 7 -116.2548118609 -0.000066748962 0.00086096 0.00003375 0.0017233 0.0000 + 8 -116.2548329507 -0.000021089718 0.00078248 0.00003051 0.0009886 0.0000 + *** Restarting incremental Fock matrix formation *** + *** Resetting DIIS *** + 9 -116.2548436935 -0.000010742795 0.00010916 0.00000514 0.0001558 0.0000 + 10 -116.2548442878 -0.000000594329 0.00008731 0.00000384 0.0001213 0.0000 + 11 -116.2548445533 -0.000000265524 0.00005978 0.00000319 0.0000609 0.0000 + 12 -116.2548446516 -0.000000098316 0.00001640 0.00000078 0.0000309 0.0000 + 13 -116.2548446609 -0.000000009305 0.00000940 0.00000034 0.0000189 0.0000 + 14 -116.2548446626 -0.000000001641 0.00000325 0.00000013 0.0000058 0.0000 + 15 -116.2548446624 0.000000000150 0.00000197 0.00000008 0.0000020 0.0000 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 16 CYCLES * + ***************************************************** + +Old exchange energy = -4.987992723 Eh +New exchange energy = -4.987992707 Eh +Exchange energy change after final integration = 0.000000016 Eh +Total energy after final integration = -116.254844646 Eh +Final COS-X integration done in = 5.256 sec + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -116.25484465 Eh -3163.45515 eV + +Components: +Nuclear Repulsion : 37.06610527 Eh 1008.62000 eV +Electronic Energy : -153.32094991 Eh -4172.07515 eV +One Electron Energy: -231.11099119 Eh -6288.84979 eV +Two Electron Energy: 77.79004128 Eh 2116.77464 eV +Max COSX asymmetry : 0.00000002 Eh 0.00000 eV + +Virial components: +Potential Energy : -232.03196079 Eh -6313.91065 eV +Kinetic Energy : 115.77711614 Eh 3150.45550 eV +Virial Ratio : 2.00412628 + + +DFT components: +N(Alpha) : 10.000000313724 electrons +N(Beta) : 9.000000376927 electrons +N(Total) : 19.000000690650 electrons +E(XC) : -10.786530965681 Eh +DFET-embed. en. : 0.000000000000 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 3.1835e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-07 + Last RMS-Density change ... 0.0000e+00 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.2496e-06 Tolerance : 5.0000e-07 + + **** THE GBW FILE WAS UPDATED (input.gbw) **** + **** DENSITY input.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (input.en.tmp) **** +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Warning: in a DFT calculation there is little theoretical justification to + calculate as in Hartree-Fock theory. We will do it anyways + but you should keep in mind that the values have only limited relevance + +Expectation value of : 0.759001 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 0.009001 + + **** THE GBW FILE WAS UPDATED (input.gbw) **** + **** DENSITY input.scfp WAS UPDATED **** +---------------- +ORBITAL ENERGIES +---------------- + SPIN UP ORBITALS + NO OCC E(Eh) E(eV) + 0 1.0000 -19.253652 -523.9185 + 1 1.0000 -10.291457 -280.0448 + 2 1.0000 -1.110954 -30.2306 + 3 1.0000 -0.834501 -22.7079 + 4 1.0000 -0.599455 -16.3120 + 5 1.0000 -0.534441 -14.5429 + 6 1.0000 -0.521651 -14.1949 + 7 1.0000 -0.517643 -14.0858 + 8 1.0000 -0.417697 -11.3661 + 9 1.0000 -0.383378 -10.4323 + 10 0.0000 0.114537 3.1167 + 11 0.0000 0.157133 4.2758 + 12 0.0000 0.197088 5.3630 + 13 0.0000 0.199310 5.4235 + 14 0.0000 0.255371 6.9490 + 15 0.0000 0.282044 7.6748 + 16 0.0000 0.283722 7.7205 + 17 0.0000 0.348317 9.4782 + 18 0.0000 0.458349 12.4723 + 19 0.0000 0.479469 13.0470 + 20 0.0000 0.513212 13.9652 + 21 0.0000 0.536548 14.6002 + 22 0.0000 0.547747 14.9050 + 23 0.0000 0.551047 14.9948 + 24 0.0000 0.576931 15.6991 + 25 0.0000 0.634262 17.2591 + 26 0.0000 0.663791 18.0627 + 27 0.0000 0.699907 19.0454 + 28 0.0000 0.722230 19.6529 + 29 0.0000 0.935854 25.4659 + 30 0.0000 1.009002 27.4564 + 31 0.0000 1.009360 27.4661 + 32 0.0000 1.079081 29.3633 + 33 0.0000 1.290159 35.1070 + 34 0.0000 1.326054 36.0838 + 35 0.0000 1.402119 38.1536 + 36 0.0000 1.561058 42.4785 + 37 0.0000 1.575179 42.8628 + 38 0.0000 1.593220 43.3537 + 39 0.0000 1.596823 43.4518 + 40 0.0000 1.643737 44.7284 + 41 0.0000 1.673577 45.5403 + 42 0.0000 1.731021 47.1035 + 43 0.0000 1.780604 48.4527 + 44 0.0000 1.882904 51.2364 + 45 0.0000 2.060307 56.0638 + 46 0.0000 2.072284 56.3897 + 47 0.0000 2.110868 57.4396 + 48 0.0000 2.180152 59.3250 + 49 0.0000 2.189617 59.5825 + 50 0.0000 2.229000 60.6542 + 51 0.0000 2.324536 63.2538 + 52 0.0000 2.337039 63.5941 + 53 0.0000 2.386846 64.9494 + 54 0.0000 2.444748 66.5250 + 55 0.0000 2.489497 67.7427 + 56 0.0000 2.537070 69.0372 + 57 0.0000 2.642324 71.9013 + 58 0.0000 2.651884 72.1614 + 59 0.0000 2.704131 73.5832 + 60 0.0000 2.734761 74.4166 + 61 0.0000 2.791255 75.9539 + 62 0.0000 2.944038 80.1113 + 63 0.0000 3.003392 81.7264 + 64 0.0000 3.044506 82.8452 + 65 0.0000 3.107900 84.5703 + 66 0.0000 3.352997 91.2397 + 67 0.0000 3.379967 91.9736 + 68 0.0000 3.430067 93.3369 + 69 0.0000 3.506165 95.4076 + 70 0.0000 3.535470 96.2050 + 71 0.0000 3.546844 96.5145 + 72 0.0000 3.841290 104.5268 + 73 0.0000 3.883820 105.6841 + 74 0.0000 4.210305 114.5682 + 75 0.0000 4.235968 115.2666 + 76 0.0000 4.275044 116.3299 + 77 0.0000 4.583031 124.7106 + 78 0.0000 5.191035 141.2553 + 79 0.0000 5.260146 143.1358 + 80 0.0000 5.327892 144.9793 + 81 0.0000 5.428368 147.7134 + 82 0.0000 5.486921 149.3067 + 83 0.0000 5.899397 160.5307 + 84 0.0000 6.246036 169.9633 + 85 0.0000 6.359649 173.0548 + 86 0.0000 6.432774 175.0447 + 87 0.0000 6.498251 176.8264 + 88 0.0000 6.773762 184.3234 + 89 0.0000 7.108766 193.4394 + 90 0.0000 22.261798 605.7743 + 91 0.0000 43.486016 1183.3146 + + SPIN DOWN ORBITALS + NO OCC E(Eh) E(eV) + 0 1.0000 -19.239446 -523.5319 + 1 1.0000 -10.285915 -279.8940 + 2 1.0000 -1.063656 -28.9436 + 3 1.0000 -0.811329 -22.0774 + 4 1.0000 -0.560945 -15.2641 + 5 1.0000 -0.514896 -14.0110 + 6 1.0000 -0.513398 -13.9703 + 7 1.0000 -0.473352 -12.8806 + 8 1.0000 -0.397864 -10.8264 + 9 0.0000 -0.057528 -1.5654 + 10 0.0000 0.118477 3.2239 + 11 0.0000 0.162338 4.4174 + 12 0.0000 0.200347 5.4517 + 13 0.0000 0.202495 5.5102 + 14 0.0000 0.261009 7.1024 + 15 0.0000 0.283747 7.7211 + 16 0.0000 0.284989 7.7549 + 17 0.0000 0.357933 9.7398 + 18 0.0000 0.467363 12.7176 + 19 0.0000 0.487575 13.2676 + 20 0.0000 0.538589 14.6558 + 21 0.0000 0.543884 14.7998 + 22 0.0000 0.555461 15.1149 + 23 0.0000 0.558092 15.1865 + 24 0.0000 0.585838 15.9415 + 25 0.0000 0.640861 17.4387 + 26 0.0000 0.676917 18.4198 + 27 0.0000 0.709569 19.3083 + 28 0.0000 0.730371 19.8744 + 29 0.0000 0.945315 25.7233 + 30 0.0000 1.013156 27.5694 + 31 0.0000 1.013720 27.5847 + 32 0.0000 1.097626 29.8679 + 33 0.0000 1.307535 35.5798 + 34 0.0000 1.329168 36.1685 + 35 0.0000 1.414073 38.4789 + 36 0.0000 1.568749 42.6878 + 37 0.0000 1.583241 43.0822 + 38 0.0000 1.596191 43.4346 + 39 0.0000 1.601912 43.5902 + 40 0.0000 1.663209 45.2582 + 41 0.0000 1.684371 45.8341 + 42 0.0000 1.737568 47.2816 + 43 0.0000 1.795597 48.8607 + 44 0.0000 1.900330 51.7106 + 45 0.0000 2.065183 56.1965 + 46 0.0000 2.076906 56.5155 + 47 0.0000 2.117864 57.6300 + 48 0.0000 2.191692 59.6390 + 49 0.0000 2.192846 59.6704 + 50 0.0000 2.237037 60.8729 + 51 0.0000 2.327236 63.3273 + 52 0.0000 2.342265 63.7363 + 53 0.0000 2.401559 65.3498 + 54 0.0000 2.465825 67.0985 + 55 0.0000 2.493727 67.8578 + 56 0.0000 2.544607 69.2423 + 57 0.0000 2.649995 72.1100 + 58 0.0000 2.660193 72.3875 + 59 0.0000 2.715275 73.8864 + 60 0.0000 2.746748 74.7428 + 61 0.0000 2.801367 76.2291 + 62 0.0000 2.973774 80.9205 + 63 0.0000 3.015355 82.0520 + 64 0.0000 3.069330 83.5207 + 65 0.0000 3.131764 85.2196 + 66 0.0000 3.375133 91.8420 + 67 0.0000 3.399327 92.5004 + 68 0.0000 3.451538 93.9211 + 69 0.0000 3.513253 95.6005 + 70 0.0000 3.550404 96.6114 + 71 0.0000 3.561881 96.9237 + 72 0.0000 3.863340 105.1268 + 73 0.0000 3.902024 106.1795 + 74 0.0000 4.227139 115.0263 + 75 0.0000 4.246302 115.5478 + 76 0.0000 4.294833 116.8684 + 77 0.0000 4.593476 124.9948 + 78 0.0000 5.224476 142.1652 + 79 0.0000 5.296636 144.1288 + 80 0.0000 5.373704 146.2259 + 81 0.0000 5.462606 148.6451 + 82 0.0000 5.498097 149.6108 + 83 0.0000 5.954990 162.0435 + 84 0.0000 6.268768 170.5819 + 85 0.0000 6.416614 174.6050 + 86 0.0000 6.452346 175.5773 + 87 0.0000 6.557351 178.4346 + 88 0.0000 6.825761 185.7384 + 89 0.0000 7.145953 194.4513 + 90 0.0000 22.271488 606.0380 + 91 0.0000 43.504471 1183.8168 + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +-------------------------------------------- +MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS +-------------------------------------------- + 0 O : -0.506938 0.633728 + 1 H : 0.315866 -0.011923 + 2 C : -0.504961 0.439796 + 3 H : 0.133720 -0.008156 + 4 H : 0.143592 -0.004489 + 5 H : 0.273618 -0.046005 + 6 H : 0.145103 -0.002951 +Sum of atomic charges : 0.0000000 +Sum of atomic spin populations: 1.0000000 + +----------------------------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS +----------------------------------------------------- +CHARGE + 0 O s : 3.877550 s : 3.877550 + pz : 1.899934 p : 4.608843 + px : 1.222131 + py : 1.486778 + dz2 : 0.003045 d : 0.019544 + dxz : 0.000798 + dyz : 0.003889 + dx2y2 : 0.008981 + dxy : 0.002832 + f0 : 0.000209 f : 0.001000 + f+1 : 0.000137 + f-1 : 0.000156 + f+2 : 0.000154 + f-2 : 0.000079 + f+3 : 0.000215 + f-3 : 0.000050 + 1 H s : 0.638493 s : 0.638493 + pz : 0.017202 p : 0.045641 + px : 0.010809 + py : 0.017630 + 2 C s : 3.308071 s : 3.308071 + pz : 1.078033 p : 3.166471 + px : 1.015112 + py : 1.073325 + dz2 : 0.005928 d : 0.028738 + dxz : 0.003914 + dyz : 0.006614 + dx2y2 : 0.009230 + dxy : 0.003052 + f0 : 0.000275 f : 0.001681 + f+1 : 0.000245 + f-1 : 0.000092 + f+2 : 0.000518 + f-2 : 0.000127 + f+3 : 0.000211 + f-3 : 0.000215 + 3 H s : 0.845495 s : 0.845495 + pz : 0.006942 p : 0.020785 + px : 0.004249 + py : 0.009594 + 4 H s : 0.835131 s : 0.835131 + pz : 0.010973 p : 0.021277 + px : 0.005984 + py : 0.004321 + 5 H s : 0.679000 s : 0.679000 + pz : 0.007988 p : 0.047382 + px : 0.031921 + py : 0.007473 + 6 H s : 0.833485 s : 0.833485 + pz : 0.005878 p : 0.021412 + px : 0.005956 + py : 0.009578 + +SPIN + 0 O s : 0.001234 s : 0.001234 + pz : 0.019049 p : 0.632275 + px : 0.569103 + py : 0.044123 + dz2 : 0.000061 d : 0.000214 + dxz : -0.000086 + dyz : 0.000094 + dx2y2 : 0.000167 + dxy : -0.000022 + f0 : 0.000042 f : 0.000005 + f+1 : 0.000040 + f-1 : 0.000023 + f+2 : -0.000000 + f-2 : -0.000021 + f+3 : -0.000041 + f-3 : -0.000039 + 1 H s : -0.015917 s : -0.015917 + pz : -0.000294 p : 0.003994 + px : 0.004064 + py : 0.000225 + 2 C s : 0.032675 s : 0.032675 + pz : 0.023655 p : 0.409424 + px : 0.354082 + py : 0.031687 + dz2 : -0.000198 d : -0.001998 + dxz : -0.000461 + dyz : -0.000205 + dx2y2 : -0.000905 + dxy : -0.000227 + f0 : -0.000023 f : -0.000305 + f+1 : -0.000069 + f-1 : -0.000030 + f+2 : -0.000101 + f-2 : 0.000012 + f+3 : -0.000023 + f-3 : -0.000072 + 3 H s : -0.010302 s : -0.010302 + pz : 0.000101 p : 0.002145 + px : 0.001866 + py : 0.000179 + 4 H s : -0.006541 s : -0.006541 + pz : 0.000695 p : 0.002052 + px : 0.001291 + py : 0.000066 + 5 H s : -0.068530 s : -0.068530 + pz : 0.000335 p : 0.022525 + px : 0.021757 + py : 0.000434 + 6 H s : -0.004990 s : -0.004990 + pz : 0.000050 p : 0.002039 + px : 0.001279 + py : 0.000710 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +------------------------------------------- +LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS +------------------------------------------- + 0 O : -0.280857 0.583049 + 1 H : 0.142249 0.005969 + 2 C : -0.316892 0.339179 + 3 H : 0.102411 0.001229 + 4 H : 0.106918 0.003020 + 5 H : 0.137509 0.063733 + 6 H : 0.108662 0.003821 + +---------------------------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS +---------------------------------------------------- +CHARGE + 0 O s : 3.625914 s : 3.625914 + pz : 1.875935 p : 4.621497 + px : 1.207202 + py : 1.538359 + dz2 : 0.005593 d : 0.031439 + dxz : 0.001186 + dyz : 0.004652 + dx2y2 : 0.016175 + dxy : 0.003833 + f0 : 0.000278 f : 0.002008 + f+1 : 0.000251 + f-1 : 0.000147 + f+2 : 0.000285 + f-2 : 0.000129 + f+3 : 0.000734 + f-3 : 0.000185 + 1 H s : 0.694928 s : 0.694928 + pz : 0.050913 p : 0.162823 + px : 0.031828 + py : 0.080081 + 2 C s : 2.927377 s : 2.927377 + pz : 1.131745 p : 3.257193 + px : 0.998059 + py : 1.127389 + dz2 : 0.022351 d : 0.120810 + dxz : 0.018307 + dyz : 0.033780 + dx2y2 : 0.032365 + dxy : 0.014007 + f0 : 0.001775 f : 0.011511 + f+1 : 0.002572 + f-1 : 0.000633 + f+2 : 0.001826 + f-2 : 0.001151 + f+3 : 0.001902 + f-3 : 0.001653 + 3 H s : 0.831400 s : 0.831400 + pz : 0.022073 p : 0.066189 + px : 0.014026 + py : 0.030089 + 4 H s : 0.826526 s : 0.826526 + pz : 0.033740 p : 0.066556 + px : 0.018740 + py : 0.014076 + 5 H s : 0.701364 s : 0.701364 + pz : 0.020040 p : 0.161127 + px : 0.122457 + py : 0.018630 + 6 H s : 0.824754 s : 0.824754 + pz : 0.018744 p : 0.066585 + px : 0.018505 + py : 0.029336 + +SPIN + 0 O s : 0.008114 s : 0.008114 + pz : 0.017431 p : 0.574120 + px : 0.520409 + py : 0.036280 + dz2 : 0.000275 d : 0.000782 + dxz : -0.000034 + dyz : -0.000074 + dx2y2 : 0.000814 + dxy : -0.000200 + f0 : 0.000023 f : 0.000034 + f+1 : 0.000050 + f-1 : 0.000010 + f+2 : -0.000001 + f-2 : -0.000022 + f+3 : 0.000007 + f-3 : -0.000034 + 1 H s : -0.009984 s : -0.009984 + pz : -0.000174 p : 0.015954 + px : 0.014497 + py : 0.001631 + 2 C s : 0.023370 s : 0.023370 + pz : 0.015163 p : 0.325793 + px : 0.289937 + py : 0.020692 + dz2 : -0.001703 d : -0.009644 + dxz : -0.001349 + dyz : -0.001074 + dx2y2 : -0.004157 + dxy : -0.001361 + f0 : -0.000033 f : -0.000340 + f+1 : -0.000106 + f-1 : -0.000012 + f+2 : 0.000025 + f-2 : 0.000056 + f+3 : -0.000118 + f-3 : -0.000152 + 3 H s : -0.006196 s : -0.006196 + pz : 0.000533 p : 0.007425 + px : 0.005984 + py : 0.000908 + 4 H s : -0.004420 s : -0.004420 + pz : 0.001537 p : 0.007439 + px : 0.005557 + py : 0.000346 + 5 H s : -0.019300 s : -0.019300 + pz : 0.001642 p : 0.083033 + px : 0.079206 + py : 0.002185 + 6 H s : -0.003638 s : -0.003638 + pz : 0.000371 p : 0.007459 + px : 0.005565 + py : 0.001522 + + + ***************************** + * 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 8.5069 8.0000 -0.5069 1.8834 1.4917 0.3917 + 1 H 0.6841 1.0000 0.3159 0.9150 0.9146 0.0004 + 2 C 6.5050 6.0000 -0.5050 3.8910 3.7216 0.1694 + 3 H 0.8663 1.0000 0.1337 0.9657 0.9655 0.0002 + 4 H 0.8564 1.0000 0.1436 0.9645 0.9644 0.0001 + 5 H 0.7264 1.0000 0.2736 0.9786 0.9706 0.0080 + 6 H 0.8549 1.0000 0.1451 0.9697 0.9696 0.0001 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-H ) : 0.9112 B( 0-O , 2-C ) : 0.2019 B( 0-O , 5-H ) : 0.3644 +B( 2-C , 3-H ) : 0.9649 B( 2-C , 4-H ) : 0.9631 B( 2-C , 5-H ) : 0.6169 +B( 2-C , 6-H ) : 0.9657 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 51 sec + +Total time .... 51.382 sec +Sum of individual times .... 51.298 sec ( 99.8%) + +Fock matrix formation .... 49.861 sec ( 97.0%) + Split-RI-J .... 0.728 sec ( 1.5% of F) + Chain of spheres X .... 35.646 sec ( 71.5% of F) + XC integration .... 13.462 sec ( 27.0% of F) + Basis function eval. .... 3.190 sec ( 23.7% of XC) + Density eval. .... 3.351 sec ( 24.9% of XC) + XC-Functional eval. .... 1.783 sec ( 13.2% of XC) + XC-Potential eval. .... 4.887 sec ( 36.3% of XC) +Diagonalization .... 0.055 sec ( 0.1%) +Density matrix formation .... 0.003 sec ( 0.0%) +Population analysis .... 0.003 sec ( 0.0%) +Initial guess .... 0.074 sec ( 0.1%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.010 sec ( 0.0%) +Grid generation .... 1.292 sec ( 2.5%) + +Maximum memory used throughout the entire SCF-calculation: 69.6 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD3 V3.1 Rev 1 + USING zero damping +------------------------------------------------------------------------------- +The omegaB97X-D3 functional is recognized. Fit by Chai et al. +Active option DFTDOPT ... 3 + +molecular C6(AA) [au] = 270.106009 + + + DFT-D V3 + parameters + s6 scaling factor : 1.0000 + rs6 scaling factor : 1.2810 + s8 scaling factor : 1.0000 + rs8 scaling factor : 1.0940 + Damping factor alpha6 : 14.0000 + Damping factor alpha8 : 16.0000 + ad hoc parameters k1-k3 : 16.0000 1.3333 -4.0000 + + Edisp/kcal,au: -0.431001243982 -0.000686844129 + E6 /kcal : -0.171892761 + E8 /kcal : -0.259108483 + % E8 : 60.117803966 + +------------------------- ---------------- +Dispersion correction -0.000686844 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -116.255531490418 +------------------------- -------------------- + + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... input.gbw +Electron density ... input.scfp +The origin for moment calculation is the CENTER OF MASS = (-0.000037, -0.000169 0.000456) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: 2.68268 0.63333 0.46567 +Nuclear contribution : -3.10469 -1.27785 -0.73981 + ----------------------------------------- +Total Dipole Moment : -0.42201 -0.64452 -0.27414 + ----------------------------------------- +Magnitude (a.u.) : 0.81771 +Magnitude (Debye) : 2.07846 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 4.024482 0.307690 0.302856 +Rotational constants in MHz : 120650.946553 9224.313397 9079.398153 + + Dipole components along the rotational axes: +x,y,z [a.u.] : -0.553915 -0.601524 -0.000920 +x,y,z [Debye]: -1.407939 -1.528953 -0.002339 + + + +------------------------------------------------------------------------------- + ORCA SCF HESSIAN +------------------------------------------------------------------------------- + + --------- SHARK INITIALIZATION DONE --------- + +Hessian of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... UKS +Hartree-Fock exchange scaling ... 0.196 +Number of operators ... 2 +Number of atoms ... 7 +Basis set dimensions ... 92 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Setting up DFT Hessian calculations ... + +HESS GRID +--------- + +General Integration Accuracy IntAcc ... 4.959 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 7 (Lebedev-770) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 107871 +Total number of batches ... 1689 +Average number of points per batch ... 63 +Average number of grid points per atom ... 15410 + +Building densities ... done ( 0.0 sec) +Calculating rho(r) on the grid ... done ( 0.6 sec) +Building xc-kernel on the grid ... done ( 0.8 sec) + done ( 3.1 sec) + +Nuclear repulsion Hessian (SHARK) ... done ( 0.0 sec) + +---------------------------------------------- +Forming right-hand sides of CP-SCF equations ... +---------------------------------------------- +One electron integral derivatives (SHARK) ... done ( 0.0 sec) +Transforming the overlap derivative matrices ... done ( 0.0 sec) +Making the Q(x) pseudodensities ... done ( 0.0 sec) +Adding the E*S(x)*S(y) terms to the Hessian ... done ( 0.0 sec) +Calculating energy weighted overlap derivatives ... done ( 0.0 sec) +Two electron integral derivatives (SHARK-RI) ... done ( 4.6 sec) +Exchange-correlation integral derivatives ... done ( 52.8 sec) +tr(F(y)Q(x)) contribution to the Hessian ... done ( 0.0 sec) +Response fock operator R(S(x)) (SHARK-RIJCOSX) ... done ( 9.7 sec) +XC Response fock operator R(S(x)) ... done ( 14.2 sec) +tr(F(y)S(x)) contribution to the Hessian ... done ( 0.0 sec) +Transforming and finalizing RHSs ... done ( 0.0 sec) + +---------------------------------------------- +Solving the CP-SCF equations (RIJCOSX) ... +---------------------------------------------- + CP-SCF ITERATION 0: 2.0259e-01 ( 3.2 sec 0/ 21 done) + CP-SCF ITERATION 1: 1.0003e-01 ( 3.3 sec 0/ 21 done) + CP-SCF ITERATION 2: 4.0972e-02 ( 3.3 sec 0/ 21 done) + CP-SCF ITERATION 3: 1.8583e-02 ( 3.3 sec 0/ 21 done) + CP-SCF ITERATION 4: 9.1839e-03 ( 3.3 sec 0/ 21 done) + CP-SCF ITERATION 5: 3.6179e-03 ( 3.3 sec 0/ 21 done) + CP-SCF ITERATION 6: 1.9575e-03 ( 3.3 sec 0/ 21 done) + CP-SCF ITERATION 7: 6.7652e-04 ( 3.3 sec 0/ 21 done) + CP-SCF ITERATION 8: 3.9159e-04 ( 3.3 sec 9/ 21 done) + CP-SCF ITERATION 9: 1.3315e-04 ( 2.7 sec 19/ 21 done) + CP-SCF ITERATION 10: 3.8041e-05 ( 1.1 sec 21/ 21 done) + *** THE CP-SCF HAS CONVERGED *** + + ... done ( 33.3 sec) +Forming perturbed density Hessian contributions ... done ( 0.0 sec) +2nd integral derivative contribs (SHARK-RI) ... done ( 16.8 sec) +Exchange-correlation Hessian ... done ( 35.3 sec) +Dispersion correction in the Hessian ... done ( 1.1 sec) +Dipole derivatives ... (center of mass: -0.000037, -0.000169 0.000456)done ( 0.1 sec) + +Total SCF Hessian time: 0 days 0 hours 2 min 51 sec + +Writing the Hessian file to the disk ... done + + +Maximum memory used throughout the entire SCFHESS-calculation: 171.4 MB + +----------------------- +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: -1271.62 cm**-1 ***imaginary mode*** + 7: 9.95 cm**-1 + 8: 340.56 cm**-1 + 9: 351.84 cm**-1 + 10: 723.13 cm**-1 + 11: 895.07 cm**-1 + 12: 1159.62 cm**-1 + 13: 1269.11 cm**-1 + 14: 1377.92 cm**-1 + 15: 1448.90 cm**-1 + 16: 1461.05 cm**-1 + 17: 3090.01 cm**-1 + 18: 3217.06 cm**-1 + 19: 3220.87 cm**-1 + 20: 3812.33 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 + 6 7 8 9 10 11 + 0 -0.086015 0.004306 0.007544 -0.033610 0.208616 0.089734 + 1 -0.013457 0.017514 0.022162 -0.026091 0.005281 0.051602 + 2 -0.012114 -0.046985 -0.045529 -0.022147 0.018636 0.026801 + 3 0.042919 -0.067672 0.065594 -0.448688 0.352002 -0.827437 + 4 0.039630 -0.299848 -0.006995 -0.147722 0.051217 -0.198687 + 5 0.018491 0.815380 0.097440 -0.071466 0.051503 -0.145811 + 6 -0.006058 -0.000260 -0.011986 0.065643 -0.304109 -0.056078 + 7 -0.005304 -0.000848 -0.021062 0.036132 0.001969 -0.075816 + 8 -0.002591 -0.000466 0.037490 0.027174 -0.024766 -0.030999 + 9 0.120778 -0.015315 0.069874 0.608198 0.377786 -0.333016 + 10 0.002051 0.153951 0.081992 0.029494 -0.028852 -0.047272 + 11 0.001409 -0.215913 -0.104825 0.039384 0.020943 -0.067330 + 12 0.158707 0.109616 -0.546426 -0.115608 -0.265366 0.044009 + 13 0.037540 -0.251240 -0.053717 -0.159851 -0.184872 0.088006 + 14 0.069988 0.000610 -0.205266 -0.090591 -0.045934 0.043398 + 15 0.936193 0.008096 -0.033802 -0.099439 0.341873 0.141192 + 16 0.112909 0.034241 -0.285084 0.431391 0.227241 0.127392 + 17 0.117270 -0.098674 0.534231 0.262572 0.129259 0.046807 + 18 0.178823 -0.099968 0.467833 -0.193190 -0.493794 0.219195 + 19 0.084659 0.095021 0.163016 -0.169739 -0.172008 0.114945 + 20 0.015996 0.249890 -0.045664 -0.112167 -0.156463 0.066921 + 12 13 14 15 16 17 + 0 0.001526 0.004381 0.004564 0.000179 0.001680 -0.000731 + 1 0.004090 -0.000091 0.020967 0.001225 0.008474 -0.000009 + 2 -0.006458 0.000225 0.008231 0.000921 0.003166 -0.000063 + 3 -0.025656 0.012344 -0.297507 -0.025528 -0.124460 -0.000251 + 4 -0.021093 0.004045 -0.068942 -0.004938 -0.028504 -0.000661 + 5 0.039581 0.003884 -0.048654 -0.007882 -0.024168 -0.000304 + 6 0.005383 0.096825 0.000252 0.009950 0.017698 0.035522 + 7 0.034092 0.013868 0.084081 0.011316 -0.039348 0.008119 + 8 -0.086642 0.011788 0.032741 -0.062781 0.002997 0.006870 + 9 -0.111553 -0.578675 0.102531 0.157991 0.310372 0.015479 + 10 -0.134539 0.006161 -0.018128 -0.396479 0.175628 -0.469466 + 11 0.154115 -0.002255 0.141537 0.518241 -0.282224 -0.336566 + 12 0.417511 -0.466159 -0.003877 -0.246467 -0.181193 -0.219133 + 13 0.023804 -0.070834 -0.414863 -0.067462 0.619401 -0.094712 + 14 0.114163 -0.241112 -0.068889 -0.178876 0.038051 0.520405 + 15 -0.057675 0.270784 0.195295 0.027963 0.096432 0.007347 + 16 -0.302302 0.141974 -0.689806 -0.020738 -0.381961 -0.001425 + 17 0.738767 0.089866 -0.274313 -0.153526 -0.092302 0.000160 + 18 -0.310983 -0.461569 -0.071883 -0.035363 -0.338697 -0.215107 + 19 -0.037006 -0.245139 -0.142923 0.335335 -0.050196 0.469666 + 20 0.088267 0.005592 -0.270443 0.555503 0.274676 -0.264547 + 18 19 20 + 0 -0.000190 0.000043 -0.019946 + 1 -0.000305 0.000098 0.056338 + 2 -0.000150 -0.000193 0.019060 + 3 0.003460 -0.000328 0.306777 + 4 0.000999 -0.000083 -0.899138 + 5 0.000956 0.000436 -0.305230 + 6 -0.025763 -0.006543 -0.000814 + 7 0.084661 -0.038592 -0.000396 + 8 0.035533 0.087227 -0.000204 + 9 0.002164 0.000254 0.000811 + 10 -0.643464 -0.144887 -0.000193 + 11 -0.465332 -0.086644 0.000052 + 12 0.096910 0.315384 0.001522 + 13 0.056819 0.129394 0.000373 + 14 -0.221930 -0.698561 0.000134 + 15 -0.003900 -0.000710 0.015126 + 16 0.012357 -0.006915 0.008965 + 17 0.004335 0.013894 0.004560 + 18 0.211360 -0.237318 0.002047 + 19 -0.430667 0.480772 0.000521 + 20 0.260962 -0.265440 0.000394 + + +----------- +IR SPECTRUM +----------- + + Mode freq eps Int T**2 TX TY TZ + cm**-1 L/(mol*cm) km/mol a.u. +---------------------------------------------------------------------------- + 7: 9.95 0.016947 85.64 0.531576 (-0.058252 -0.249695 0.682521) + 8: 340.56 0.001431 7.23 0.001311 ( 0.006262 -0.012657 0.033339) + 9: 351.84 0.002178 11.01 0.001932 (-0.043565 0.003427 0.004715) + 10: 723.13 0.018381 92.89 0.007932 (-0.086877 -0.015409 -0.012129) + 11: 895.07 0.042013 212.31 0.014647 (-0.119610 -0.010458 -0.015221) + 12: 1159.62 0.006193 31.30 0.001667 (-0.005377 -0.016402 0.036995) + 13: 1269.11 0.003533 17.86 0.000869 (-0.028917 -0.004243 -0.003821) + 14: 1377.92 0.007365 37.22 0.001668 (-0.018770 -0.033320 -0.014331) + 15: 1448.90 0.000482 2.44 0.000104 (-0.003585 -0.001819 0.009361) + 16: 1461.05 0.000824 4.17 0.000176 (-0.012909 -0.000514 -0.003026) + 17: 3090.01 0.001096 5.54 0.000111 ( 0.009865 0.003022 0.002058) + 18: 3217.06 0.001862 9.41 0.000181 (-0.001481 0.012007 0.005855) + 19: 3220.87 0.001372 6.93 0.000133 (-0.001146 -0.004165 0.010690) + 20: 3812.33 0.006235 31.51 0.000510 ( 0.020626 -0.009078 -0.001597) + +* 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 7 +The total number of vibrations considered is 14 + + +-------------------------- +THERMOCHEMISTRY AT 298.15K +-------------------------- + +Temperature ... 298.15 K +Pressure ... 1.00 atm +Total Mass ... 33.05 AMU + +Throughout the following assumptions are being made: + (1) The electronic state is orbitally nondegenerate + but the spin degeneracy is treated + (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. 9.95 E(vib) ... 0.58 +freq. 340.56 E(vib) ... 0.23 +freq. 351.84 E(vib) ... 0.23 +freq. 723.13 E(vib) ... 0.07 +freq. 895.07 E(vib) ... 0.03 +freq. 1159.62 E(vib) ... 0.01 +freq. 1269.11 E(vib) ... 0.01 +freq. 1377.92 E(vib) ... 0.01 +freq. 1448.90 E(vib) ... 0.00 +freq. 1461.05 E(vib) ... 0.00 +freq. 3090.01 E(vib) ... 0.00 +freq. 3217.06 E(vib) ... 0.00 +freq. 3220.87 E(vib) ... 0.00 +freq. 3812.33 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 ... -116.25553149 Eh +Zero point energy ... 0.05097952 Eh 31.99 kcal/mol +Thermal vibrational correction ... 0.00186399 Eh 1.17 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 -116.19985544 Eh + + +Summary of corrections to the electronic energy: +(perhaps to be used in another calculation) +Total thermal correction 0.00469653 Eh 2.95 kcal/mol +Non-thermal (ZPE) correction 0.05097952 Eh 31.99 kcal/mol +----------------------------------------------------------------------- +Total correction 0.05567605 Eh 34.94 kcal/mol + + +-------- +ENTHALPY +-------- + +The enthalpy is H = U + kB*T + kB is Boltzmann's constant +Total free energy ... -116.19985544 Eh +Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol +----------------------------------------------------------------------- +Total Enthalpy ... -116.19891123 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: 4.024482 0.307690 0.302856 + +Vibrational entropy computed according to the QRRHO of S. Grimme +Chem.Eur.J. 2012 18 9955 + + +------- +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 ... 0.00065446 Eh 0.41 kcal/mol +Vibrational entropy ... 0.00383564 Eh 2.41 kcal/mol +Rotational entropy ... 0.00997382 Eh 6.26 kcal/mol +Translational entropy ... 0.01730322 Eh 10.86 kcal/mol +----------------------------------------------------------------------- +Final entropy term ... 0.03176714 Eh 19.93 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 : + -------------------------------------------------------- +| sn= 1 | S(rot)= 0.00997382 Eh 6.26 kcal/mol| +| sn= 2 | S(rot)= 0.00931936 Eh 5.85 kcal/mol| +| sn= 3 | S(rot)= 0.00893653 Eh 5.61 kcal/mol| +| sn= 4 | S(rot)= 0.00866491 Eh 5.44 kcal/mol| +| sn= 5 | S(rot)= 0.00845422 Eh 5.31 kcal/mol| +| sn= 6 | S(rot)= 0.00828207 Eh 5.20 kcal/mol| +| sn= 7 | S(rot)= 0.00813653 Eh 5.11 kcal/mol| +| sn= 8 | S(rot)= 0.00801045 Eh 5.03 kcal/mol| +| sn= 9 | S(rot)= 0.00789924 Eh 4.96 kcal/mol| +| sn=10 | S(rot)= 0.00779976 Eh 4.89 kcal/mol| +| sn=11 | S(rot)= 0.00770977 Eh 4.84 kcal/mol| +| sn=12 | S(rot)= 0.00762762 Eh 4.79 kcal/mol| + -------------------------------------------------------- + + +------------------- +GIBBS FREE ENERGY +------------------- + +The Gibbs free energy is G = H - T*S + +Total enthalpy ... -116.19891123 Eh +Total entropy correction ... -0.03176714 Eh -19.93 kcal/mol +----------------------------------------------------------------------- +Final Gibbs free energy ... -116.23067837 Eh + +For completeness - the Gibbs free energy minus the electronic energy +G-E(el) ... 0.02485312 Eh 15.60 kcal/mol + + +Timings for individual modules: + +Sum of individual times ... 222.918 sec (= 3.715 min) +GTO integral calculation ... 0.140 sec (= 0.002 min) 0.1 % +SCF iterations ... 51.400 sec (= 0.857 min) 23.1 % +Analytical frequency calculation... 171.378 sec (= 2.856 min) 76.9 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 3 minutes 43 seconds 68 msec