diff --git a/ORCA/ORCA6.0/1618.out b/ORCA/ORCA6.0/1618.out new file mode 100644 index 0000000..5826f4e --- /dev/null +++ b/ORCA/ORCA6.0/1618.out @@ -0,0 +1,4086 @@ + + ***************** + * 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 6.0.0 - 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 : All parallelization in ORCA, NUMFREQ, NUMCALC + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Martin Brehm : Molecular dynamics + 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 : 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. + 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 + 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 + 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, initial MDCI parallelization + 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, (ASA, deprecated), ECA, 1-Electron 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 + Michael Roemelt : Original ROCIS implementation + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2 and variants, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi 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 + + + 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 + L. Wittmann, M. Mueller + 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 + 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, MBIS, APM, + GOAT, DOCKER, SOLVATOR, interface openCOSMO-RS + 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: 6.2.2 + 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 0.3.27 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SkylakeX SINGLE_THREADED + Core in use : SkylakeX + Copyright (c) 2011-2014, The OpenBLAS Project + + +NOTE: MaxCore=4000 MB was set to SCF,MP2,MDCI,CIPSI,MRCI and CIS + => If you want to overwrite this, your respective input block should be placed after the MaxCore statement +NOTE: MaxCore=4000 MB was set to SCF,MP2,MDCI,CIPSI,MRCI and CIS + => If you want to overwrite this, your respective input block should be placed after the MaxCore statement +NOTE: MaxCore=4000 MB was set to SCF,MP2,MDCI,CIPSI,MRCI and CIS + => If you want to overwrite this, your respective input block should be placed after the MaxCore statement +NOTE: MaxCore=4000 MB was set to SCF,MP2,MDCI,CIPSI,MRCI and CIS + => If you want to overwrite this, your respective input block should be placed after the MaxCore statement +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: def2-SVP + F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). + + + +################################################################################ + + + COMPOUND JOB MainJOB +Basename: /beegfs/scratch/crbosgraaf/EPR_calcs/EPR_calculations_optimized_CF2H/benchmarking_files/F00_B00_IN-PROGRESS/F00_B00_Compound_0 + +################################################################################ + +================================================================================ + INPUT FILE +================================================================================ +NAME = /beegfs/scratch/crbosgraaf/EPR_calcs/EPR_calculations_optimized_CF2H/benchmarking_files/F00_B00_IN-PROGRESS/F00_B00_Compound_0.inp +| 1> !HF +| 2> %maxcore 4000 +| 3> %pal nprocs 36 end +| 4> %maxcore 4000 +| 5> %pal nprocs 36 end +| 6> +| 7> +| 8> # Geometry from r2scan-3c tight opt +| 9> +| 10> *xyz 0 2 +| 11> H -1.01753024797734 1.28244048569555 3.83126470832566 +| 12> F -0.74725430833994 2.17270427275665 2.01366249446148 +| 13> F -1.86497859454729 3.13127106394363 3.65205621187758 +| 14> C -1.47233184913543 1.97315817760416 3.11657458533527 +| 15> * +| 16> +| 17> +| 18> ****END OF INPUT**** +================================================================================ +NOTE: MaxCore=4000 MB was set to SCF,MP2,MDCI,CIPSI,MRCI and CIS + => If you want to overwrite this, your respective input block should be placed after the MaxCore statement +NOTE: MaxCore=4000 MB was set to SCF,MP2,MDCI,CIPSI,MRCI and CIS + => If you want to overwrite this, your respective input block should be placed after the MaxCore statement +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: def2-SVP + F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). + + + +################################################################################ + + + COMPOUND JOB 1 +Basename: /beegfs/scratch/crbosgraaf/EPR_calcs/EPR_calculations_optimized_CF2H/benchmarking_files/F00_B00_IN-PROGRESS/F00_B00_Compound_1 +NOTE: please remember that MaxCore and PAL settings will be ignored. + +################################################################################ + +================================================================================ + INPUT FILE +================================================================================ +NAME = /beegfs/scratch/crbosgraaf/EPR_calcs/EPR_calculations_optimized_CF2H/benchmarking_files/F00_B00_IN-PROGRESS/F00_B00_Compound_1.inp +| 1> ! HF pc-1 TightOPT OPT +| 2> %base "F00_B00_opt" +| 3> +| 4> ****END OF INPUT**** +================================================================================ +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: pc-1 + H, C-F : F. Jensen, J. Chem. Phys. 115, 9113 (2001). + F. Jensen, J. Chem. Phys. 116, 7372 (2002). + F. Jensen, J. Chem. Phys. 117, 9234 (2002). + Si-Cl : F. Jensen, T. Helgaker, J. Chem. Phys. 121, 3463 (2004). + He-B, Ne-Mg, Al, Ar : F. Jensen, J. Phys. Chem. A 111, 11198 (2007). + K, Ca, Ga-Kr : F. Jensen, J. Chem. Phys. 136, 094110 (2012). + Sc-Zn : F. Jensen, J. Chem. Phys. 138, 014107 (2013). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +WARNING: your system is open-shell and RHF/RKS was chosen + ===> : WILL SWITCH to UHF/UKS + + +WARNING: Geometry Optimization + ===> : Switching off AutoStart + For restart on a previous wavefunction, please use MOREAD + + + ***************************** + * Geometry Optimization Run * + ***************************** + +Geometry optimization settings: +Update method Update .... BFGS +Choice of coordinates CoordSys .... (2022) Redundant Internals +Initial Hessian InHess .... Almloef's Model +Max. no of cycles MaxIter .... 50 + +Convergence Tolerances: +Energy Change TolE .... 1.0000e-06 Eh +Max. Gradient TolMAXG .... 1.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 3.0000e-05 Eh/bohr +Max. Displacement TolMAXD .... 1.0000e-03 bohr +RMS Displacement TolRMSD .... 6.0000e-04 bohr +Strict Convergence .... False + +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in redundant internal coordinates (2022) +Making redundant internal coordinates ... (2022 redundants) done +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +Diagonalizing the G-matrix .... done +The first mode is .... 1 +The number of degrees of freedom .... 6 + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 3,F 1) 1.3349 0.636601 + 2. B(C 3,F 2) 1.3350 0.636455 + 3. B(C 3,H 0) 1.0930 0.356112 + 4. A(H 0,C 3,F 2) 114.0992 0.350164 + 5. A(F 1,C 3,F 2) 111.1916 0.428651 + 6. A(H 0,C 3,F 1) 114.1220 0.350178 + 7. I(H 0,F 2,F 1,C 3) -43.6995 0.011084 + ----------------------------------------------------------------- + +Number of atoms .... 4 +Number of degrees of freedom .... 7 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + H -1.017530 1.282440 3.831265 + F -0.747254 2.172704 2.013662 + F -1.864979 3.131271 3.652056 + C -1.472332 1.973158 3.116575 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 H 1.0000 0 1.008 -1.922854 2.423461 7.240041 + 1 F 9.0000 0 18.998 -1.412106 4.105816 3.805271 + 2 F 9.0000 0 18.998 -3.524299 5.917245 6.901386 + 3 C 6.0000 0 12.011 -2.782304 3.728729 5.889472 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + H 0 0 0 0.000000000000 0.00000000 0.00000000 + F 1 0 0 2.041885526160 0.00000000 0.00000000 + F 1 2 0 2.041680408969 65.29099777 0.00000000 + C 1 2 3 1.093031288771 36.63196308 30.53038230 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + H 0 0 0 0.000000000000 0.00000000 0.00000000 + F 1 0 0 3.858604441261 0.00000000 0.00000000 + F 1 2 0 3.858216825944 65.29099777 0.00000000 + C 1 2 3 2.065529791583 36.63196308 30.53038230 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 3 groups of distinct atoms + + Group 1 Type H : 4s1p contracted to 2s1p pattern {31/1} + Group 2 Type F : 11s4p1d contracted to 3s2p1d pattern {551/31/1} + Group 3 Type C : 11s4p1d contracted to 3s2p1d pattern {551/31/1} + +Atom 0H basis set group => 1 +Atom 1F basis set group => 2 +Atom 2F basis set group => 2 +Atom 3C basis set group => 3 + + + ************************************************************ + * Program running with 36 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - 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 ... 4 +Number of basis functions ... 47 +Number of shells ... 21 +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 ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 5.4 sec) Dimension = 21 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 231 +Shell pairs after pre-screening ... 230 +Total number of primitive shell pairs ... 1503 +Primitive shell pairs kept ... 1193 + la=0 lb=0: 65 shell pairs + la=1 lb=0: 77 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 33 shell pairs + la=2 lb=1: 21 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 69.840096983500 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.773e-02 +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 ... 0.018 sec +Total time needed ... 0.188 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 21679 +Total number of batches ... 341 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5420 +Initializing property integral containers ... done ( 15.6 sec) + +SHARK setup successfully completed in 50.9 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 6.7 MB + + + ************************************************************ + * Program running with 36 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... F00_B00_opt + Hartree-Fock type HFTyp .... UHF + Total Charge Charge .... 0 + Multiplicity Mult .... 2 + Number of Electrons NEL .... 25 + Basis Dimension Dim .... 47 + Nuclear Repulsion ENuc .... 69.8400969835 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 50 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.1 sec) +Making the grid ... done ( 1.6 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) +Transforming the Hamiltonian ... done ( 0.1 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 5.7 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 9.2 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (F00_B00_opt.en.tmp) **** +Finished Guess after 23.4 sec +Maximum memory used throughout the entire GUESS-calculation: 3.7 MB + + + ************************************************************ + * Program running with 36 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + 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 -237.1543926738920618 0.00e+00 1.10e-03 9.07e-03 5.80e-02 0.700 3.3 + 2 -237.1652247307314383 -1.08e-02 8.88e-04 7.44e-03 4.22e-02 0.700 9.9 + ***Turning on AO-DIIS*** + 3 -237.1733615772847088 -8.14e-03 7.27e-04 5.43e-03 3.06e-02 0.700 4.4 + 4 -237.1795399240979805 -6.18e-03 2.05e-03 1.70e-02 2.17e-02 0.000 5.1 + 5 -237.1974956993393562 -1.80e-02 4.17e-04 6.29e-03 5.08e-03 0.000 5.3 + 6 -237.1979947736535905 -4.99e-04 2.44e-04 3.17e-03 3.32e-03 0.000 4.8 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 7 -237.1981644804793632 -1.70e-04 2.04e-04 2.93e-03 1.38e-03 9.4 + *** Restarting incremental Fock matrix formation *** + 8 -237.1982333350196086 -6.89e-05 5.21e-05 5.58e-04 1.02e-03 3.4 + 9 -237.1982410254153706 -7.69e-06 8.22e-05 8.67e-04 4.94e-04 3.0 + 10 -237.1982454080850289 -4.38e-06 1.37e-05 1.32e-04 1.74e-04 3.1 + 11 -237.1982456855610621 -2.77e-07 4.68e-06 5.95e-05 7.78e-05 3.1 + 12 -237.1982457294501501 -4.39e-08 4.19e-06 4.36e-05 2.58e-05 2.6 + 13 -237.1982457442395571 -1.48e-08 8.30e-07 9.03e-06 9.81e-06 3.2 + 14 -237.1982457452481867 -1.01e-09 3.70e-07 3.83e-06 3.91e-06 2.5 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 14 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (F00_B00_opt.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -237.19824574524819 Eh -6454.49241 eV + +Components: +Nuclear Repulsion : 69.84009698349983 Eh 1900.44566 eV +Electronic Energy : -307.03834272874803 Eh -8354.93806 eV +One Electron Energy: -468.42871977559400 Eh -12746.59349 eV +Two Electron Energy: 161.39037704684597 Eh 4391.65543 eV + +Virial components: +Potential Energy : -474.90775149888225 Eh -12922.89691 eV +Kinetic Energy : 237.70950575363406 Eh 6468.40450 eV +Virial Ratio : 1.99784922354382 + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.0086e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.8286e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.7001e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.3847e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 3.9128e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.8749e-06 Tolerance : 1.0000e-05 + + +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Expectation value of : 0.755345 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 0.005345 + +---------------- +ORBITAL ENERGIES +---------------- + SPIN UP ORBITALS + NO OCC E(Eh) E(eV) + 0 1.0000 -26.316384 -716.1052 + 1 1.0000 -26.316348 -716.1042 + 2 1.0000 -11.419551 -310.7418 + 3 1.0000 -1.701135 -46.2902 + 4 1.0000 -1.640409 -44.6378 + 5 1.0000 -0.980417 -26.6785 + 6 1.0000 -0.806450 -21.9446 + 7 1.0000 -0.789823 -21.4922 + 8 1.0000 -0.780552 -21.2399 + 9 1.0000 -0.703325 -19.1385 + 10 1.0000 -0.658269 -17.9124 + 11 1.0000 -0.631521 -17.1846 + 12 1.0000 -0.434992 -11.8367 + 13 0.0000 0.171272 4.6606 + 14 0.0000 0.288255 7.8438 + 15 0.0000 0.320446 8.7198 + 16 0.0000 0.527773 14.3614 + 17 0.0000 0.641862 17.4659 + 18 0.0000 0.678420 18.4608 + 19 0.0000 0.726753 19.7759 + 20 0.0000 0.913415 24.8553 + 21 0.0000 1.242623 33.8135 + 22 0.0000 1.271989 34.6126 + 23 0.0000 1.288358 35.0580 + + SPIN DOWN ORBITALS + NO OCC E(Eh) E(eV) + 0 1.0000 -26.311360 -715.9685 + 1 1.0000 -26.311324 -715.9675 + 2 1.0000 -11.388820 -309.9055 + 3 1.0000 -1.684732 -45.8439 + 4 1.0000 -1.627863 -44.2964 + 5 1.0000 -0.929019 -25.2799 + 6 1.0000 -0.789229 -21.4760 + 7 1.0000 -0.779036 -21.1986 + 8 1.0000 -0.715015 -19.4565 + 9 1.0000 -0.663792 -18.0627 + 10 1.0000 -0.653301 -17.7772 + 11 1.0000 -0.615301 -16.7432 + 12 0.0000 0.119885 3.2622 + 13 0.0000 0.181156 4.9295 + 14 0.0000 0.309737 8.4284 + 15 0.0000 0.349573 9.5124 + 16 0.0000 0.652085 17.7441 + 17 0.0000 0.664433 18.0801 + 18 0.0000 0.706395 19.2220 + 19 0.0000 0.759661 20.6714 + 20 0.0000 0.942760 25.6538 + 21 0.0000 1.249683 34.0056 + 22 0.0000 1.274856 34.6906 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +-------------------------------------------- +MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS +-------------------------------------------- + 0 H : 0.118285 -0.013493 + 1 F : -0.367116 0.020893 + 2 F : -0.367190 0.020885 + 3 C : 0.616021 0.971715 +Sum of atomic charges : -0.0000000 +Sum of atomic spin populations: 1.0000000 + +----------------------------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS +----------------------------------------------------- +CHARGE + 0 H s : 0.860575 s : 0.860575 + pz : 0.007813 p : 0.021140 + px : 0.004852 + py : 0.008475 + + 1 F s : 3.928904 s : 3.928904 + pz : 1.664962 p : 5.424956 + px : 1.817798 + py : 1.942196 + dz2 : 0.004251 d : 0.013256 + dxz : 0.005255 + dyz : 0.001801 + dx2y2 : 0.001126 + dxy : 0.000823 + + 2 F s : 3.928920 s : 3.928920 + pz : 1.888628 p : 5.425015 + px : 1.905107 + py : 1.631280 + dz2 : 0.001419 d : 0.013254 + dxz : 0.000807 + dyz : 0.004050 + dx2y2 : 0.003550 + dxy : 0.003428 + + 3 C s : 3.088539 s : 3.088539 + pz : 0.670385 p : 2.174538 + px : 0.830166 + py : 0.673987 + dz2 : 0.022591 d : 0.120901 + dxz : 0.027606 + dyz : 0.032684 + dx2y2 : 0.019336 + dxy : 0.018684 + + +SPIN + 0 H s : -0.016203 s : -0.016203 + pz : -0.000170 p : 0.002710 + px : 0.000402 + py : 0.002479 + + 1 F s : 0.000907 s : 0.000907 + pz : -0.016562 p : 0.019343 + px : 0.031578 + py : 0.004327 + dz2 : 0.000557 d : 0.000643 + dxz : 0.000037 + dyz : -0.000040 + dx2y2 : 0.000040 + dxy : 0.000050 + + 2 F s : 0.000907 s : 0.000907 + pz : 0.004482 p : 0.019335 + px : 0.019645 + py : -0.004791 + dz2 : 0.000032 d : 0.000643 + dxz : 0.000060 + dyz : 0.000024 + dx2y2 : -0.000022 + dxy : 0.000548 + + 3 C s : 0.206399 s : 0.206399 + pz : 0.122355 p : 0.767021 + px : 0.544564 + py : 0.100101 + dz2 : 0.000185 d : -0.001705 + dxz : -0.000291 + dyz : -0.000901 + dx2y2 : -0.000934 + dxy : 0.000236 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +------------------------------------------- +LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS +------------------------------------------- + 0 H : 0.025141 0.009130 + 1 F : -0.147803 0.054343 + 2 F : -0.147888 0.054328 + 3 C : 0.270549 0.882199 + +---------------------------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS +---------------------------------------------------- +CHARGE + 0 H s : 0.922428 s : 0.922428 + pz : 0.019148 p : 0.052431 + px : 0.014267 + py : 0.019015 + + 1 F s : 3.729297 s : 3.729297 + pz : 1.671818 p : 5.398263 + px : 1.811656 + py : 1.914788 + dz2 : 0.006336 d : 0.020243 + dxz : 0.007906 + dyz : 0.002782 + dx2y2 : 0.001837 + dxy : 0.001381 + + 2 F s : 3.729328 s : 3.729328 + pz : 1.866225 p : 5.398321 + px : 1.883815 + py : 1.648280 + dz2 : 0.002172 d : 0.020239 + dxz : 0.001259 + dyz : 0.006025 + dx2y2 : 0.005627 + dxy : 0.005155 + + 3 C s : 2.975048 s : 2.975048 + pz : 0.796260 p : 2.504911 + px : 0.898585 + py : 0.810066 + dz2 : 0.046888 d : 0.249491 + dxz : 0.057590 + dyz : 0.067570 + dx2y2 : 0.038632 + dxy : 0.038811 + + +SPIN + 0 H s : -0.001437 s : -0.001437 + pz : 0.001042 p : 0.010567 + px : 0.005022 + py : 0.004503 + + 1 F s : 0.003761 s : 0.003761 + pz : -0.010338 p : 0.046301 + px : 0.049792 + py : 0.006848 + dz2 : 0.002026 d : 0.004280 + dxz : 0.001060 + dyz : 0.000154 + dx2y2 : 0.000608 + dxy : 0.000433 + + 2 F s : 0.003759 s : 0.003759 + pz : 0.010051 p : 0.046290 + px : 0.031871 + py : 0.004367 + dz2 : 0.000141 d : 0.004279 + dxz : 0.000238 + dyz : 0.000914 + dx2y2 : 0.001036 + dxy : 0.001951 + + 3 C s : 0.144213 s : 0.144213 + pz : 0.112571 p : 0.734119 + px : 0.525622 + py : 0.095926 + dz2 : 0.001334 d : 0.003867 + dxz : -0.000146 + dyz : -0.001243 + dx2y2 : -0.000842 + dxy : 0.004763 + + + + ***************************** + * 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 0.8817 1.0000 0.1183 0.9696 0.9681 0.0015 + 1 F 9.3671 9.0000 -0.3671 0.9145 0.9083 0.0062 + 2 F 9.3672 9.0000 -0.3672 0.9144 0.9082 0.0062 + 3 C 5.3840 6.0000 0.6160 3.5992 2.7670 0.8322 + + Mayer bond orders larger than 0.100000 +B( 0-H , 3-C ) : 0.9653 B( 1-F , 3-C ) : 0.9009 B( 2-F , 3-C ) : 0.9008 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 1 min 11 sec + +Total time .... 71.048 sec +Sum of individual times .... 65.081 sec ( 91.6%) + +SCF preparation .... 3.079 sec ( 4.3%) +Fock matrix formation .... 8.442 sec ( 11.9%) + Startup .... 7.514 sec ( 89.0% of F) + Coulomb+Exchange Fock .... 0.082 sec ( 1.0% of F) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 14.714 sec ( 20.7%) +Total Energy calculation .... 5.788 sec ( 8.1%) +Population analysis .... 2.240 sec ( 3.2%) +Orbital Transformation .... 1.455 sec ( 2.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 22.683 sec ( 31.9%) +SOSCF solution .... 6.680 sec ( 9.4%) +Finished LeanSCF after 72.4 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 6.4 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -237.198245745248 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 36 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 H : 0.003559205 -0.009314652 0.007919376 + 2 F : 0.011216973 0.001637073 -0.019870415 + 3 F : -0.008831153 0.018842437 0.009552063 + 4 C : -0.005945025 -0.011164858 0.002398976 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000002064 -0.0000001763 -0.0000003024 + +Norm of the Cartesian gradient ... 0.0370877634 +RMS gradient ... 0.0107063151 +MAX gradient ... 0.0198704153 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.052 sec + +Densities .... 0.000 sec ( 0.4%) +One electron gradient .... 0.006 sec ( 12.2%) +Two electron gradient .... 0.045 sec ( 86.4%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 12.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 4 +Number of internal coordinates .... 7 +Current Energy .... -237.198245745 Eh +Current gradient norm .... 0.037087763 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Evaluating the initial hessian .... (Almloef) done +Projecting the Hessian .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.996866877 +Lowest eigenvalues of augmented Hessian: + -0.002333682 0.092409739 0.350171116 0.356548846 0.415525266 +Length of the computed step .... 0.079346200 +The final length of the internal step .... 0.079346200 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0299900445 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0236811751 RMS(Int)= 0.0300150583 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0132738592 0.0000300000 NO + MAX gradient 0.0227751903 0.0001000000 NO + RMS step 0.0299900445 0.0006000000 NO + MAX step 0.0435566753 0.0010000000 NO + ........................................................ + Max(Bonds) 0.0189 Max(Angles) 0.99 + Max(Dihed) 0.00 Max(Improp) 2.50 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 3,F 1) 1.3349 0.022755 -0.0188 1.3161 + 2. B(C 3,F 2) 1.3350 0.022775 -0.0189 1.3161 + 3. B(C 3,H 0) 1.0930 0.012545 -0.0185 1.0745 + 4. A(H 0,C 3,F 2) 114.10 0.000275 -0.74 113.36 + 5. A(F 1,C 3,F 2) 111.19 0.004615 -0.99 110.21 + 6. A(H 0,C 3,F 1) 114.12 0.000339 -0.75 113.37 + 7. I(H 0,F 2,F 1,C 3) -43.70 0.004244 -2.50 -46.20 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.019 s (18.349 %) +Internal coordinates : 0.000 s ( 0.048 %) +B/P matrices and projection : 0.000 s ( 0.191 %) +Hessian update/contruction : 0.006 s ( 5.582 %) +Making the step : 0.000 s ( 0.138 %) +Converting the step to Cartesian: 0.000 s ( 0.058 %) +Storing new data : 0.074 s (72.915 %) +Checking convergence : 0.000 s ( 0.002 %) +Final printing : 0.003 s ( 2.712 %) +Total time : 0.101 s + +Time for energy+gradient : 167.821 s +Time for complete geometry iter : 172.360 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + H -1.017884 1.302286 3.819348 + F -0.753680 2.175414 2.037403 + F -1.849005 3.114791 3.642905 + C -1.481526 1.967083 3.113902 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 H 1.0000 0 1.008 -1.923522 2.460964 7.217522 + 1 F 9.0000 0 18.998 -1.424248 4.110937 3.850134 + 2 F 9.0000 0 18.998 -3.494113 5.886102 6.884093 + 3 C 6.0000 0 12.011 -2.799679 3.717248 5.884422 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + H 0 0 0 0.000000000000 0.00000000 0.00000000 + F 1 0 0 2.001869934089 0.00000000 0.00000000 + F 1 2 0 2.001766477382 65.25488961 0.00000000 + C 1 2 3 1.074510471952 37.12670960 32.27094741 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + H 0 0 0 0.000000000000 0.00000000 0.00000000 + F 1 0 0 3.782985931159 0.00000000 0.00000000 + F 1 2 0 3.782790426316 65.25488961 0.00000000 + C 1 2 3 2.030530520020 37.12670960 32.27094741 + + + + ************************************************************ + * Program running with 36 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 4 +Number of basis functions ... 47 +Number of shells ... 21 +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 ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +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 = 21 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 231 +Shell pairs after pre-screening ... 230 +Total number of primitive shell pairs ... 1503 +Primitive shell pairs kept ... 1193 + la=0 lb=0: 65 shell pairs + la=1 lb=0: 77 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 33 shell pairs + la=2 lb=1: 21 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 70.994934986446 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.607e-02 +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 ... 0.005 sec +Total time needed ... 0.321 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 21677 +Total number of batches ... 341 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5419 +Initializing property integral containers ... done ( 0.1 sec) + +SHARK setup successfully completed in 2.1 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 6.8 MB + + + ************************************************************ + * Program running with 36 parallel MPI-processes * + * working on a common directory * + ************************************************************ + **** ENERGY FILE WAS UPDATED (F00_B00_opt.en.tmp) **** +Finished Guess after 6.1 sec +Maximum memory used throughout the entire GUESS-calculation: 3.7 MB + + + ************************************************************ + * Program running with 36 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -237.1987190497057156 0.00e+00 1.36e-04 1.30e-03 4.07e-03 0.700 4.8 + 2 -237.1988799178861029 -1.61e-04 1.18e-04 1.22e-03 3.32e-03 0.700 4.7 + ***Turning on AO-DIIS*** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 3 -237.1990063539493860 -1.26e-04 3.62e-04 4.09e-03 2.65e-03 6.4 + *** Restarting incremental Fock matrix formation *** + 4 -237.1993762244102015 -3.70e-04 6.63e-05 7.65e-04 8.20e-04 3.1 + 5 -237.1993860165775061 -9.79e-06 4.87e-05 6.07e-04 3.48e-04 3.9 + 6 -237.1993882490687895 -2.23e-06 5.27e-06 7.89e-05 7.56e-05 3.7 + 7 -237.1993883199625373 -7.09e-08 5.48e-06 6.65e-05 3.33e-05 2.6 + 8 -237.1993883478775444 -2.79e-08 1.02e-06 9.79e-06 1.22e-05 13.0 + 9 -237.1993883498702473 -1.99e-09 8.01e-07 8.25e-06 5.24e-06 2.8 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (F00_B00_opt.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -237.19938834987025 Eh -6454.52350 eV + +Components: +Nuclear Repulsion : 70.99493498644571 Eh 1931.87040 eV +Electronic Energy : -308.19432333631596 Eh -8386.39389 eV +One Electron Energy: -470.67204797165471 Eh -12807.63755 eV +Two Electron Energy: 162.47772463533875 Eh 4421.24366 eV + +Virial components: +Potential Energy : -475.04607466708745 Eh -12926.66087 eV +Kinetic Energy : 237.84668631721721 Eh 6472.13737 eV +Virial Ratio : 1.99727850752361 + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.9927e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 8.2540e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 8.0149e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.6479e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 5.2359e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 8.4807e-06 Tolerance : 1.0000e-05 + + +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Expectation value of : 0.755032 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 0.005032 + +Total SCF time: 0 days 0 hours 0 min 56 sec +Finished LeanSCF after 57.5 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 6.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -237.199388349870 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 36 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 H : 0.000062045 0.002411632 -0.001347560 + 2 F : 0.002076184 0.001941888 -0.001247763 + 3 F : 0.000922331 0.002943476 0.000463577 + 4 C : -0.003060560 -0.007296995 0.002131745 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000000248 -0.0000000082 0.0000000200 + +Norm of the Cartesian gradient ... 0.0097036731 +RMS gradient ... 0.0028012091 +MAX gradient ... 0.0072969952 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.031 sec + +Densities .... 0.000 sec ( 1.0%) +One electron gradient .... 0.006 sec ( 19.4%) +Two electron gradient .... 0.024 sec ( 75.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 12.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 4 +Number of internal coordinates .... 7 +Current Energy .... -237.199388350 Eh +Current gradient norm .... 0.009703673 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999479923 +Lowest eigenvalues of augmented Hessian: + -0.000164015 0.104206917 0.350168755 0.370227810 0.433318189 +Length of the computed step .... 0.032264009 +The final length of the internal step .... 0.032264009 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0121946491 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0065966237 RMS(Int)= 0.0121792041 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000082093 +Previously predicted energy change .... -0.001174187 +Actually observed energy change .... -0.001142605 +Ratio of predicted to observed change .... 0.973102709 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0011426046 0.0000010000 NO + RMS gradient 0.0024376527 0.0000300000 NO + MAX gradient 0.0039254647 0.0001000000 NO + RMS step 0.0121946491 0.0006000000 NO + MAX step 0.0264102083 0.0010000000 NO + ........................................................ + Max(Bonds) 0.0033 Max(Angles) 0.68 + Max(Dihed) 0.00 Max(Improp) 1.51 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 3,F 1) 1.3161 0.002476 -0.0033 1.3128 + 2. B(C 3,F 2) 1.3161 0.002496 -0.0033 1.3128 + 3. B(C 3,H 0) 1.0745 -0.002350 0.0020 1.0766 + 4. A(H 0,C 3,F 2) 113.34 -0.000099 0.43 113.76 + 5. A(F 1,C 3,F 2) 110.19 -0.003925 0.68 110.87 + 6. A(H 0,C 3,F 1) 113.35 -0.000062 0.42 113.77 + 7. I(H 0,F 2,F 1,C 3) -46.18 -0.002879 1.51 -44.66 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.004 s ( 4.515 %) +Internal coordinates : 0.000 s ( 0.049 %) +B/P matrices and projection : 0.000 s ( 0.215 %) +Hessian update/contruction : 0.014 s (14.932 %) +Making the step : 0.000 s ( 0.112 %) +Converting the step to Cartesian: 0.000 s ( 0.060 %) +Storing new data : 0.070 s (73.722 %) +Checking convergence : 0.000 s ( 0.030 %) +Final printing : 0.006 s ( 6.361 %) +Total time : 0.095 s + +Time for energy+gradient : 71.455 s +Time for complete geometry iter : 75.815 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + H -1.019951 1.298388 3.820181 + F -0.755440 2.173341 2.034973 + F -1.852622 3.114323 3.643161 + C -1.474081 1.973522 3.115243 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 H 1.0000 0 1.008 -1.927429 2.453598 7.219097 + 1 F 9.0000 0 18.998 -1.427575 4.107019 3.845541 + 2 F 9.0000 0 18.998 -3.500949 5.885217 6.884577 + 3 C 6.0000 0 12.011 -2.785609 3.729417 5.886956 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + H 0 0 0 0.000000000000 0.00000000 0.00000000 + F 1 0 0 2.005611813558 0.00000000 0.00000000 + F 1 2 0 2.005566116766 65.24038295 0.00000000 + C 1 2 3 1.076558669730 36.79357733 31.16660277 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + H 0 0 0 0.000000000000 0.00000000 0.00000000 + F 1 0 0 3.790057058582 0.00000000 0.00000000 + F 1 2 0 3.789970704160 65.24038295 0.00000000 + C 1 2 3 2.034401052888 36.79357733 31.16660277 + + + + ************************************************************ + * Program running with 36 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 4 +Number of basis functions ... 47 +Number of shells ... 21 +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 ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.1 sec) Dimension = 21 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 231 +Shell pairs after pre-screening ... 230 +Total number of primitive shell pairs ... 1503 +Primitive shell pairs kept ... 1193 + la=0 lb=0: 65 shell pairs + la=1 lb=0: 77 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 33 shell pairs + la=2 lb=1: 21 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 71.056172591883 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.632e-02 +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 ... 0.011 sec +Total time needed ... 0.148 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 21675 +Total number of batches ... 341 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5419 +Initializing property integral containers ... done ( 0.1 sec) + +SHARK setup successfully completed in 7.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 6.8 MB + + + ************************************************************ + * Program running with 36 parallel MPI-processes * + * working on a common directory * + ************************************************************ + **** ENERGY FILE WAS UPDATED (F00_B00_opt.en.tmp) **** +Finished Guess after 17.4 sec +Maximum memory used throughout the entire GUESS-calculation: 3.7 MB + + + ************************************************************ + * Program running with 36 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -237.1993552532750584 0.00e+00 1.62e-04 1.46e-03 4.18e-04 4.0 + *** Restarting incremental Fock matrix formation *** + 2 -237.1994457197609165 -9.05e-05 8.38e-05 7.72e-04 1.29e-03 3.5 + 3 -237.1994622398335935 -1.65e-05 5.70e-05 6.23e-04 5.03e-04 2.8 + 4 -237.1994652243627399 -2.98e-06 8.88e-06 7.99e-05 8.67e-05 2.8 + 5 -237.1994653290045392 -1.05e-07 4.36e-06 4.20e-05 5.12e-05 2.9 + 6 -237.1994653638597299 -3.49e-08 2.50e-06 2.36e-05 1.44e-05 3.1 + 7 -237.1994653695797695 -5.72e-09 6.76e-07 6.92e-06 5.19e-06 3.5 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 7 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (F00_B00_opt.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -237.19946536957977 Eh -6454.52559 eV + +Components: +Nuclear Repulsion : 71.05617259188315 Eh 1933.53676 eV +Electronic Energy : -308.25563796146292 Eh -8388.06235 eV +One Electron Energy: -470.77937940034292 Eh -12810.55819 eV +Two Electron Energy: 162.52374143887999 Eh 4422.49584 eV + +Virial components: +Potential Energy : -475.05606864501067 Eh -12926.93282 eV +Kinetic Energy : 237.85660327543090 Eh 6472.40723 eV +Virial Ratio : 1.99723725178615 + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 5.7200e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 6.9163e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 6.7552e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.8038e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 5.1907e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 8.7507e-06 Tolerance : 1.0000e-05 + + +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Expectation value of : 0.755149 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 0.005149 + +Total SCF time: 0 days 0 hours 0 min 27 sec +Finished LeanSCF after 28.5 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 6.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -237.199465369580 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 36 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 H : -0.000401521 0.000207547 -0.000385492 + 2 F : -0.000161743 0.000012007 -0.000048280 + 3 F : -0.000111033 -0.000023596 -0.000113557 + 4 C : 0.000674297 -0.000195958 0.000547329 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000003499 -0.0000003106 -0.0000005324 + +Norm of the Cartesian gradient ... 0.0010954270 +RMS gradient ... 0.0003162225 +MAX gradient ... 0.0006742970 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.029 sec + +Densities .... 0.000 sec ( 0.9%) +One electron gradient .... 0.006 sec ( 21.2%) +Two electron gradient .... 0.022 sec ( 75.7%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 12.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 4 +Number of internal coordinates .... 7 +Current Energy .... -237.199465370 Eh +Current gradient norm .... 0.001095427 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.450 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999992711 +Lowest eigenvalues of augmented Hessian: + -0.000002230 0.117023535 0.350161572 0.363110261 0.415837296 +Length of the computed step .... 0.003818037 +The final length of the internal step .... 0.003818037 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0014430822 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0006815865 RMS(Int)= 0.0014431474 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000001115 +Previously predicted energy change .... -0.000082093 +Actually observed energy change .... -0.000077020 +Ratio of predicted to observed change .... 0.938203973 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000770197 0.0000010000 NO + RMS gradient 0.0002546084 0.0000300000 NO + MAX gradient 0.0005519071 0.0001000000 NO + RMS step 0.0014430822 0.0006000000 NO + MAX step 0.0029920958 0.0010000000 NO + ........................................................ + Max(Bonds) 0.0009 Max(Angles) 0.07 + Max(Dihed) 0.00 Max(Improp) 0.17 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 3,F 1) 1.3128 -0.000047 0.0001 1.3128 + 2. B(C 3,F 2) 1.3128 -0.000034 0.0001 1.3129 + 3. B(C 3,H 0) 1.0766 -0.000552 0.0009 1.0774 + 4. A(H 0,C 3,F 2) 113.78 0.000125 -0.07 113.72 + 5. A(F 1,C 3,F 2) 110.89 0.000035 -0.02 110.86 + 6. A(H 0,C 3,F 1) 113.79 0.000141 -0.07 113.72 + 7. I(H 0,F 2,F 1,C 3) -44.68 0.000330 -0.17 -44.85 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.005 s ( 2.360 %) +Internal coordinates : 0.000 s ( 0.024 %) +B/P matrices and projection : 0.000 s ( 0.094 %) +Hessian update/contruction : 0.007 s ( 3.626 %) +Making the step : 0.000 s ( 0.046 %) +Converting the step to Cartesian: 0.000 s ( 0.010 %) +Storing new data : 0.178 s (90.761 %) +Checking convergence : 0.000 s ( 0.014 %) +Final printing : 0.006 s ( 3.063 %) +Total time : 0.196 s + +Time for energy+gradient : 59.583 s +Time for complete geometry iter : 64.585 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + H -1.019533 1.298470 3.820405 + F -0.755230 2.173433 2.035180 + F -1.852328 3.114346 3.643232 + C -1.475004 1.973325 3.114741 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 H 1.0000 0 1.008 -1.926637 2.453753 7.219520 + 1 F 9.0000 0 18.998 -1.427179 4.107193 3.845932 + 2 F 9.0000 0 18.998 -3.500393 5.885261 6.884710 + 3 C 6.0000 0 12.011 -2.787353 3.729044 5.886008 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + H 0 0 0 0.000000000000 0.00000000 0.00000000 + F 1 0 0 2.005603621222 0.00000000 0.00000000 + F 1 2 0 2.005578331010 65.23440639 0.00000000 + C 1 2 3 1.077425341474 36.81902311 31.26155419 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + H 0 0 0 0.000000000000 0.00000000 0.00000000 + F 1 0 0 3.790041577309 0.00000000 0.00000000 + F 1 2 0 3.789993785736 65.23440639 0.00000000 + C 1 2 3 2.036038825132 36.81902311 31.26155419 + + + + ************************************************************ + * Program running with 36 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 4 +Number of basis functions ... 47 +Number of shells ... 21 +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 ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +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 = 21 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 231 +Shell pairs after pre-screening ... 230 +Total number of primitive shell pairs ... 1503 +Primitive shell pairs kept ... 1193 + la=0 lb=0: 65 shell pairs + la=1 lb=0: 77 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 33 shell pairs + la=2 lb=1: 21 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 71.052855771796 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.632e-02 +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 ... 0.018 sec +Total time needed ... 0.211 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 21676 +Total number of batches ... 341 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5419 +Initializing property integral containers ... done ( 0.1 sec) + +SHARK setup successfully completed in 2.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 6.8 MB + + + ************************************************************ + * Program running with 36 parallel MPI-processes * + * working on a common directory * + ************************************************************ + **** ENERGY FILE WAS UPDATED (F00_B00_opt.en.tmp) **** +Finished Guess after 15.1 sec +Maximum memory used throughout the entire GUESS-calculation: 3.7 MB + + + ************************************************************ + * Program running with 36 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -237.1994651895806783 0.00e+00 1.86e-05 2.23e-04 4.96e-05 4.8 + *** Restarting incremental Fock matrix formation *** + 2 -237.1994662334298596 -1.04e-06 9.71e-06 1.34e-04 1.22e-04 2.8 + 3 -237.1994664314566421 -1.98e-07 6.77e-06 8.43e-05 5.75e-05 3.7 + 4 -237.1994664686895362 -3.72e-08 9.45e-07 1.30e-05 1.06e-05 3.6 + 5 -237.1994664697236317 -1.03e-09 8.91e-07 1.27e-05 4.39e-06 3.5 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 5 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (F00_B00_opt.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -237.19946646972363 Eh -6454.52562 eV + +Components: +Nuclear Repulsion : 71.05285577179649 Eh 1933.44650 eV +Electronic Energy : -308.25232224152012 Eh -8387.97212 eV +One Electron Energy: -470.77311345922567 Eh -12810.38768 eV +Two Electron Energy: 162.52079121770555 Eh 4422.41556 eV + +Virial components: +Potential Energy : -475.05473093067508 Eh -12926.89642 eV +Kinetic Energy : 237.85526446095142 Eh 6472.37079 eV +Virial Ratio : 1.99724286955467 + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.0341e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.2716e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 8.9111e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.0568e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 4.3930e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.4796e-05 Tolerance : 1.0000e-05 + + +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Expectation value of : 0.755136 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 0.005136 + +Total SCF time: 0 days 0 hours 0 min 29 sec +Finished LeanSCF after 29.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 6.6 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -237.199466469724 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 36 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Two-electron gradient (SHARK) ... done ( 0.0 sec) + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 H : 0.000011827 -0.000058010 0.000047508 + 2 F : -0.000025957 0.000046763 0.000005116 + 3 F : 0.000011125 0.000019393 -0.000044207 + 4 C : 0.000003005 -0.000008146 -0.000008417 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000005824 0.0000004639 0.0000007595 + +Norm of the Cartesian gradient ... 0.0001060618 +RMS gradient ... 0.0000306174 +MAX gradient ... 0.0000580099 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.029 sec + +Densities .... 0.000 sec ( 0.9%) +One electron gradient .... 0.006 sec ( 21.2%) +Two electron gradient .... 0.022 sec ( 75.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 12.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 4 +Number of internal coordinates .... 7 +Current Energy .... -237.199466470 Eh +Current gradient norm .... 0.000106062 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.675 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999999916 +Lowest eigenvalues of augmented Hessian: + -0.000000046 0.106699699 0.350049057 0.387501543 0.434396887 +Length of the computed step .... 0.000408738 +The final length of the internal step .... 0.000408738 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0001544884 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0001323643 RMS(Int)= 0.0001544909 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000023 +Previously predicted energy change .... -0.000001115 +Actually observed energy change .... -0.000001100 +Ratio of predicted to observed change .... 0.986857550 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000011001 0.0000010000 NO + RMS gradient 0.0000501144 0.0000300000 NO + MAX gradient 0.0000962463 0.0001000000 YES + RMS step 0.0001544884 0.0006000000 YES + MAX step 0.0002180046 0.0010000000 YES + ........................................................ + Max(Bonds) 0.0001 Max(Angles) 0.01 + Max(Dihed) 0.00 Max(Improp) 0.01 + --------------------------------------------------------------------- + + The step convergence is overachieved with + reasonable convergence on the gradient + Convergence will therefore be signaled now + + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(C 3,F 1) 1.3128 -0.000011 0.0000 1.3129 + 2. B(C 3,F 2) 1.3129 -0.000004 0.0000 1.3129 + 3. B(C 3,H 0) 1.0774 0.000072 -0.0001 1.0773 + 4. A(H 0,C 3,F 2) 113.72 0.000032 -0.01 113.71 + 5. A(F 1,C 3,F 2) 110.86 -0.000096 0.01 110.87 + 6. A(H 0,C 3,F 1) 113.72 0.000041 -0.01 113.71 + 7. I(H 0,F 2,F 1,C 3) -44.85 0.000014 -0.01 -44.86 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.043 s (21.973 %) +Internal coordinates : 0.000 s ( 0.023 %) +B/P matrices and projection : 0.000 s ( 0.099 %) +Hessian update/contruction : 0.018 s ( 9.017 %) +Making the step : 0.000 s ( 0.054 %) +Converting the step to Cartesian: 0.000 s ( 0.022 %) +Storing new data : 0.124 s (63.255 %) +Checking convergence : 0.000 s ( 0.015 %) +Final printing : 0.011 s ( 5.539 %) +Total time : 0.196 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 4 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + H -1.019536 1.298598 3.820320 + F -0.755166 2.173321 2.035180 + F -1.852349 3.114309 3.643349 + C -1.475044 1.973346 3.114709 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 H 1.0000 0 1.008 -1.926644 2.453994 7.219358 + 1 F 9.0000 0 18.998 -1.427057 4.106982 3.845933 + 2 F 9.0000 0 18.998 -3.500433 5.885191 6.884932 + 3 C 6.0000 0 12.011 -2.787429 3.729084 5.885947 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + H 0 0 0 0.000000000000 0.00000000 0.00000000 + F 1 0 0 2.005432003731 0.00000000 0.00000000 + F 1 2 0 2.005418846274 65.24599001 0.00000000 + C 1 2 3 1.077339260067 36.82631132 31.26351094 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + H 0 0 0 0.000000000000 0.00000000 0.00000000 + F 1 0 0 3.789717267253 0.00000000 0.00000000 + F 1 2 0 3.789692403263 65.24599001 0.00000000 + C 1 2 3 2.035876154849 36.82631132 31.26351094 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 3 groups of distinct atoms + + Group 1 Type H : 4s1p contracted to 2s1p pattern {31/1} + Group 2 Type F : 11s4p1d contracted to 3s2p1d pattern {551/31/1} + Group 3 Type C : 11s4p1d contracted to 3s2p1d pattern {551/31/1} + +Atom 0H basis set group => 1 +Atom 1F basis set group => 2 +Atom 2F basis set group => 2 +Atom 3C basis set group => 3 + + + ************************************************************ + * Program running with 36 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - 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 ... 4 +Number of basis functions ... 47 +Number of shells ... 21 +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 ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +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 = 21 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 231 +Shell pairs after pre-screening ... 230 +Total number of primitive shell pairs ... 1503 +Primitive shell pairs kept ... 1193 + la=0 lb=0: 65 shell pairs + la=1 lb=0: 77 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 33 shell pairs + la=2 lb=1: 21 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 71.051735950803 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.631e-02 +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 ... 0.006 sec +Total time needed ... 0.161 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 21676 +Total number of batches ... 341 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5419 +Initializing property integral containers ... done ( 0.2 sec) + +SHARK setup successfully completed in 2.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 6.8 MB + + + ************************************************************ + * Program running with 36 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... F00_B00_opt + Hartree-Fock type HFTyp .... UHF + Total Charge Charge .... 0 + Multiplicity Mult .... 2 + Number of Electrons NEL .... 25 + Basis Dimension Dim .... 47 + Nuclear Repulsion ENuc .... 71.0517359508 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 1 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: F00_B00_opt.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +MOs were renormalized +MOs were reorthogonalized (Cholesky) + ------------------ + INITIAL GUESS DONE ( 2.2 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (F00_B00_opt.en.tmp) **** +Finished Guess after 7.6 sec +Maximum memory used throughout the entire GUESS-calculation: 3.7 MB + + + ************************************************************ + * Program running with 36 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -237.1994664812556550 0.00e+00 2.04e-06 1.85e-05 4.41e-06 5.7 + *** Restarting incremental Fock matrix formation *** + 2 -237.1994664946100499 -1.34e-08 9.94e-07 6.98e-06 1.34e-05 4.0 + 3 -237.1994664971553277 -2.55e-09 7.12e-07 6.11e-06 5.26e-06 3.5 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 3 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (F00_B00_opt.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -237.19946649715533 Eh -6454.52563 eV + +Components: +Nuclear Repulsion : 71.05173595080279 Eh 1933.41603 eV +Electronic Energy : -308.25120244795812 Eh -8387.94165 eV +One Electron Energy: -470.77077332474028 Eh -12810.32401 eV +Two Electron Energy: 162.51957087678215 Eh 4422.38235 eV + +Virial components: +Potential Energy : -475.05474194686451 Eh -12926.89672 eV +Kinetic Energy : 237.85527544970921 Eh 6472.37109 eV +Virial Ratio : 1.99724282359803 + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 2.5453e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 6.1051e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 7.1223e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.8315e-05 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 5.2583e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 9.6902e-06 Tolerance : 1.0000e-05 + + +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Expectation value of : 0.755135 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 0.005135 + +---------------- +ORBITAL ENERGIES +---------------- + SPIN UP ORBITALS + NO OCC E(Eh) E(eV) + 0 1.0000 -26.316402 -716.1057 + 1 1.0000 -26.316393 -716.1055 + 2 1.0000 -11.411840 -310.5319 + 3 1.0000 -1.714071 -46.6422 + 4 1.0000 -1.647637 -44.8345 + 5 1.0000 -0.983165 -26.7533 + 6 1.0000 -0.816097 -22.2071 + 7 1.0000 -0.798673 -21.7330 + 8 1.0000 -0.789403 -21.4808 + 9 1.0000 -0.706707 -19.2305 + 10 1.0000 -0.659833 -17.9550 + 11 1.0000 -0.631708 -17.1897 + 12 1.0000 -0.428269 -11.6538 + 13 0.0000 0.174996 4.7619 + 14 0.0000 0.296168 8.0591 + 15 0.0000 0.333323 9.0702 + 16 0.0000 0.526893 14.3375 + 17 0.0000 0.659073 17.9343 + 18 0.0000 0.695647 18.9295 + 19 0.0000 0.744601 20.2616 + 20 0.0000 0.918545 24.9949 + 21 0.0000 1.242288 33.8044 + 22 0.0000 1.261585 34.3295 + 23 0.0000 1.290061 35.1043 + + SPIN DOWN ORBITALS + NO OCC E(Eh) E(eV) + 0 1.0000 -26.311108 -715.9616 + 1 1.0000 -26.311094 -715.9613 + 2 1.0000 -11.381533 -309.7073 + 3 1.0000 -1.697138 -46.1815 + 4 1.0000 -1.634465 -44.4761 + 5 1.0000 -0.934307 -25.4238 + 6 1.0000 -0.798726 -21.7344 + 7 1.0000 -0.787684 -21.4340 + 8 1.0000 -0.721575 -19.6351 + 9 1.0000 -0.665766 -18.1164 + 10 1.0000 -0.653837 -17.7918 + 11 1.0000 -0.614201 -16.7133 + 12 0.0000 0.125381 3.4118 + 13 0.0000 0.184445 5.0190 + 14 0.0000 0.316760 8.6195 + 15 0.0000 0.360558 9.8113 + 16 0.0000 0.648828 17.6555 + 17 0.0000 0.683804 18.6073 + 18 0.0000 0.724139 19.7048 + 19 0.0000 0.778737 21.1905 + 20 0.0000 0.948297 25.8045 + 21 0.0000 1.248585 33.9757 + 22 0.0000 1.264276 34.4027 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +-------------------------------------------- +MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS +-------------------------------------------- + 0 H : 0.103688 -0.011492 + 1 F : -0.353654 0.023403 + 2 F : -0.353662 0.023402 + 3 C : 0.603629 0.964687 +Sum of atomic charges : -0.0000000 +Sum of atomic spin populations: 1.0000000 + +----------------------------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS +----------------------------------------------------- +CHARGE + 0 H s : 0.875074 s : 0.875074 + pz : 0.007825 p : 0.021238 + px : 0.005019 + py : 0.008395 + + 1 F s : 3.922612 s : 3.922612 + pz : 1.666507 p : 5.417257 + px : 1.811324 + py : 1.939426 + dz2 : 0.004397 d : 0.013785 + dxz : 0.005376 + dyz : 0.001895 + dx2y2 : 0.001222 + dxy : 0.000896 + + 2 F s : 3.922614 s : 3.922614 + pz : 1.886400 p : 5.417264 + px : 1.904115 + py : 1.626748 + dz2 : 0.001494 d : 0.013784 + dxz : 0.000815 + dyz : 0.004207 + dx2y2 : 0.003695 + dxy : 0.003574 + + 3 C s : 3.074722 s : 3.074722 + pz : 0.675934 p : 2.191282 + px : 0.833077 + py : 0.682272 + dz2 : 0.024355 d : 0.130368 + dxz : 0.029547 + dyz : 0.035172 + dx2y2 : 0.021028 + dxy : 0.020265 + + +SPIN + 0 H s : -0.014283 s : -0.014283 + pz : -0.000159 p : 0.002790 + px : 0.000393 + py : 0.002556 + + 1 F s : 0.000893 s : 0.000893 + pz : -0.014118 p : 0.021840 + px : 0.031563 + py : 0.004395 + dz2 : 0.000578 d : 0.000671 + dxz : 0.000041 + dyz : -0.000043 + dx2y2 : 0.000039 + dxy : 0.000056 + + 2 F s : 0.000893 s : 0.000893 + pz : 0.004377 p : 0.021839 + px : 0.022623 + py : -0.005161 + dz2 : 0.000029 d : 0.000671 + dxz : 0.000060 + dyz : 0.000022 + dx2y2 : -0.000022 + dxy : 0.000581 + + 3 C s : 0.208389 s : 0.208389 + pz : 0.119734 p : 0.758054 + px : 0.539203 + py : 0.099117 + dz2 : 0.000164 d : -0.001756 + dxz : -0.000293 + dyz : -0.000915 + dx2y2 : -0.000972 + dxy : 0.000260 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +------------------------------------------- +LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS +------------------------------------------- + 0 H : 0.016898 0.011542 + 1 F : -0.129529 0.058345 + 2 F : -0.129538 0.058343 + 3 C : 0.242169 0.871770 + +---------------------------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS +---------------------------------------------------- +CHARGE + 0 H s : 0.929699 s : 0.929699 + pz : 0.019393 p : 0.053404 + px : 0.015046 + py : 0.018965 + + 1 F s : 3.717284 s : 3.717284 + pz : 1.674577 p : 5.390540 + px : 1.805830 + py : 1.910133 + dz2 : 0.006767 d : 0.021705 + dxz : 0.008295 + dyz : 0.003057 + dx2y2 : 0.002032 + dxy : 0.001554 + + 2 F s : 3.717287 s : 3.717287 + pz : 1.862838 p : 5.390546 + px : 1.881196 + py : 1.646512 + dz2 : 0.002367 d : 0.021704 + dxz : 0.001356 + dyz : 0.006429 + dx2y2 : 0.005996 + dxy : 0.005556 + + 3 C s : 2.962394 s : 2.962394 + pz : 0.802892 p : 2.525313 + px : 0.902905 + py : 0.819516 + dz2 : 0.050702 d : 0.270124 + dxz : 0.061718 + dyz : 0.073264 + dx2y2 : 0.042079 + dxy : 0.042361 + + +SPIN + 0 H s : 0.000551 s : 0.000551 + pz : 0.001049 p : 0.010991 + px : 0.005290 + py : 0.004652 + + 1 F s : 0.003854 s : 0.003854 + pz : -0.007878 p : 0.049823 + px : 0.050679 + py : 0.007022 + dz2 : 0.002281 d : 0.004668 + dxz : 0.001075 + dyz : 0.000158 + dx2y2 : 0.000662 + dxy : 0.000492 + + 2 F s : 0.003854 s : 0.003854 + pz : 0.010173 p : 0.049821 + px : 0.035439 + py : 0.004209 + dz2 : 0.000148 d : 0.004668 + dxz : 0.000269 + dyz : 0.000953 + dx2y2 : 0.001078 + dxy : 0.002220 + + 3 C s : 0.143109 s : 0.143109 + pz : 0.109889 p : 0.724048 + px : 0.519151 + py : 0.095008 + dz2 : 0.001475 d : 0.004614 + dxz : -0.000125 + dyz : -0.001220 + dx2y2 : -0.000877 + dxy : 0.005361 + + + + ***************************** + * 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 0.8963 1.0000 0.1037 0.9744 0.9729 0.0016 + 1 F 9.3537 9.0000 -0.3537 0.9276 0.9211 0.0065 + 2 F 9.3537 9.0000 -0.3537 0.9275 0.9211 0.0065 + 3 C 5.3964 6.0000 0.6036 3.6330 2.8045 0.8285 + + Mayer bond orders larger than 0.100000 +B( 0-H , 3-C ) : 0.9715 B( 1-F , 3-C ) : 0.9165 B( 2-F , 3-C ) : 0.9165 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 22 sec + +Total time .... 22.791 sec +Sum of individual times .... 19.505 sec ( 85.6%) + +SCF preparation .... 4.870 sec ( 21.4%) +Fock matrix formation .... 1.805 sec ( 7.9%) + Startup .... 1.540 sec ( 85.4% of F) + Coulomb+Exchange Fock .... 0.016 sec ( 0.9% of F) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 3.359 sec ( 14.7%) +Total Energy calculation .... 1.410 sec ( 6.2%) +Population analysis .... 2.263 sec ( 9.9%) +Orbital Transformation .... 0.885 sec ( 3.9%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 1.276 sec ( 5.6%) +SOSCF solution .... 3.639 sec ( 16.0%) +Finished LeanSCF after 23.6 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 6.6 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -237.199466497155 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + + + ************************************************************ + * Program running with 36 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... F00_B00_opt.gbw +Number of atoms ... 4 +Number of basis functions ... 47 +Max core memory ... 4000 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 + +Atomic electric properties: +Dipole moment ... NO +Quadrupole moment ... NO +Static polarizability ... NO + +Choice of electric origin ... Center of mass +Position of electric origin ... -2.529341 4.647554 5.524614 + +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 ... NO +IR spectrum ... NO +VCD spectrum ... NO +X-ray spectroscopy properties: +SCF XES/XAS/RIXS spectra ... NO + + +------------- +DIPOLE MOMENT +------------- + +Method : SCF +Type of density : Electron Density +Multiplicity : 2 +Irrep : 0 +Energy : -237.1994664971553277 Eh +Relativity type : +Basis : AO + X Y Z +Electronic contribution: -0.179142138 0.843573667 -0.615855759 +Nuclear contribution : 0.234892392 -1.430789829 0.997469286 + ----------------------------------------- +Total Dipole Moment : 0.055750253 -0.587216162 0.381613527 + ----------------------------------------- +Magnitude (a.u.) : 0.702538110 +Magnitude (Debye) : 1.785709962 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 2.284286 0.376059 0.328114 +Rotational constants in MHz : 68481.156864 11273.953222 9836.615646 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -0.000015 -0.687470 -0.144725 +x,y,z [Debye]: -0.000039 -1.747409 -0.367862 + + + +Dipole moment calculation done in 0.7 sec + +Maximum memory used throughout the entire PROP-calculation: 1.9 MB + +Timings for individual modules: + +Sum of individual times ... 386.123 sec (= 6.435 min) +Startup calculation ... 83.527 sec (= 1.392 min) 21.6 % +SCF iterations ... 283.647 sec (= 4.727 min) 73.5 % +Property calculations ... 3.008 sec (= 0.050 min) 0.8 % +SCF Gradient evaluation ... 12.649 sec (= 0.211 min) 3.3 % +Geometry relaxation ... 3.294 sec (= 0.055 min) 0.9 % + + +################################################################################ + + + COMPOUND JOB 2 +Basename: /beegfs/scratch/crbosgraaf/EPR_calcs/EPR_calculations_optimized_CF2H/benchmarking_files/F00_B00_IN-PROGRESS/F00_B00_Compound_2 +NOTE: please remember that MaxCore and PAL settings will be ignored. + +################################################################################ + +================================================================================ + INPUT FILE +================================================================================ +NAME = /beegfs/scratch/crbosgraaf/EPR_calcs/EPR_calculations_optimized_CF2H/benchmarking_files/F00_B00_IN-PROGRESS/F00_B00_Compound_2.inp +| 1> ! HF pc-1 TightSCF +| 2> %base "F00_B00_epr" +| 3> +| 4> %eprnmr +| 5> ORI = GIAO +| 6> GTENSOR TRUE +| 7> NUCLEI = ALL H {AISO, ADIP, AORB} +| 8> NUCLEI = ALL F {AISO, ADIP, AORB} +| 9> NUCLEI = ALL C {AISO, ADIP, AORB} +| 10> end +| 11> +| 12> +| 13> ****END OF INPUT**** +================================================================================ +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: pc-1 + H, C-F : F. Jensen, J. Chem. Phys. 115, 9113 (2001). + F. Jensen, J. Chem. Phys. 116, 7372 (2002). + F. Jensen, J. Chem. Phys. 117, 9234 (2002). + Si-Cl : F. Jensen, T. Helgaker, J. Chem. Phys. 121, 3463 (2004). + He-B, Ne-Mg, Al, Ar : F. Jensen, J. Phys. Chem. A 111, 11198 (2007). + K, Ca, Ga-Kr : F. Jensen, J. Chem. Phys. 136, 094110 (2012). + Sc-Zn : F. Jensen, J. Chem. Phys. 138, 014107 (2013). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +WARNING: your system is open-shell and RHF/RKS was chosen + ===> : WILL SWITCH to UHF/UKS + + + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + H -1.019536 1.298598 3.820320 + F -0.755166 2.173321 2.035180 + F -1.852349 3.114309 3.643349 + C -1.475044 1.973346 3.114709 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 H 1.0000 0 1.008 -1.926644 2.453994 7.219358 + 1 F 9.0000 0 18.998 -1.427057 4.106982 3.845933 + 2 F 9.0000 0 18.998 -3.500433 5.885191 6.884932 + 3 C 6.0000 0 12.011 -2.787429 3.729084 5.885947 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + H 0 0 0 0.000000000000 0.00000000 0.00000000 + F 1 0 0 2.005432003731 0.00000000 0.00000000 + F 1 2 0 2.005418846274 65.24599001 0.00000000 + C 1 2 3 1.077339260067 36.82631132 31.26351094 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + H 0 0 0 0.000000000000 0.00000000 0.00000000 + F 1 0 0 3.789717267253 0.00000000 0.00000000 + F 1 2 0 3.789692403263 65.24599001 0.00000000 + C 1 2 3 2.035876154849 36.82631132 31.26351094 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 3 groups of distinct atoms + + Group 1 Type H : 4s1p contracted to 2s1p pattern {31/1} + Group 2 Type F : 11s4p1d contracted to 3s2p1d pattern {551/31/1} + Group 3 Type C : 11s4p1d contracted to 3s2p1d pattern {551/31/1} + +Atom 0H basis set group => 1 +Atom 1F basis set group => 2 +Atom 2F basis set group => 2 +Atom 3C basis set group => 3 + + + ************************************************************ + * Program running with 36 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - 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 ... 4 +Number of basis functions ... 47 +Number of shells ... 21 +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 ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... NOT available +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 = 21 +Check shell pair data ... done ( 0.0 sec) +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 231 +Shell pairs after pre-screening ... 230 +Total number of primitive shell pairs ... 1503 +Primitive shell pairs kept ... 1193 + la=0 lb=0: 65 shell pairs + la=1 lb=0: 77 shell pairs + la=1 lb=1: 28 shell pairs + la=2 lb=0: 33 shell pairs + la=2 lb=1: 21 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 71.051735950803 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.631e-02 +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 ... 0.008 sec +Total time needed ... 0.082 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 21676 +Total number of batches ... 341 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5419 +Initializing property integral containers ... done ( 0.2 sec) + +SHARK setup successfully completed in 2.5 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 6.7 MB + + + ************************************************************ + * Program running with 36 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... F00_B00_epr + Hartree-Fock type HFTyp .... UHF + Total Charge Charge .... 0 + Multiplicity Mult .... 2 + Number of Electrons NEL .... 25 + Basis Dimension Dim .... 47 + Nuclear Repulsion ENuc .... 71.0517359508 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 1 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: F00_B00_opt.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +MOs were renormalized +MOs were reorthogonalized (Cholesky) + ------------------ + INITIAL GUESS DONE ( 1.9 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (F00_B00_epr.en.tmp) **** +Finished Guess after 10.5 sec +Maximum memory used throughout the entire GUESS-calculation: 3.7 MB + + + ************************************************************ + * Program running with 36 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -237.1994664975799481 0.00e+00 7.50e-08 8.56e-07 2.06e-07 3.6 + *** Restarting incremental Fock matrix formation *** + 2 -237.1994664975910894 -1.11e-11 4.50e-08 3.91e-07 5.63e-07 3.9 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 2 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (F00_B00_epr.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -237.19946649759109 Eh -6454.52563 eV + +Components: +Nuclear Repulsion : 71.05173595080279 Eh 1933.41603 eV +Electronic Energy : -308.25120244839388 Eh -8387.94165 eV +One Electron Energy: -470.77078312577129 Eh -12810.32427 eV +Two Electron Energy: 162.51958067737741 Eh 4422.38262 eV + +Virial components: +Potential Energy : -475.05475776229900 Eh -12926.89715 eV +Kinetic Energy : 237.85529126470789 Eh 6472.37152 eV +Virial Ratio : 1.99724275729319 + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.1141e-11 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.9109e-07 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.4989e-08 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.1260e-06 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 5.6322e-07 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 7.3953e-07 Tolerance : 1.0000e-05 + + +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Expectation value of : 0.755135 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 0.005135 + +---------------- +ORBITAL ENERGIES +---------------- + SPIN UP ORBITALS + NO OCC E(Eh) E(eV) + 0 1.0000 -26.316401 -716.1057 + 1 1.0000 -26.316393 -716.1054 + 2 1.0000 -11.411840 -310.5319 + 3 1.0000 -1.714070 -46.6422 + 4 1.0000 -1.647637 -44.8345 + 5 1.0000 -0.983165 -26.7533 + 6 1.0000 -0.816096 -22.2071 + 7 1.0000 -0.798674 -21.7330 + 8 1.0000 -0.789402 -21.4807 + 9 1.0000 -0.706707 -19.2305 + 10 1.0000 -0.659831 -17.9549 + 11 1.0000 -0.631710 -17.1897 + 12 1.0000 -0.428269 -11.6538 + 13 0.0000 0.174995 4.7619 + 14 0.0000 0.296168 8.0591 + 15 0.0000 0.333323 9.0702 + 16 0.0000 0.526893 14.3375 + 17 0.0000 0.659073 17.9343 + 18 0.0000 0.695647 18.9295 + 19 0.0000 0.744600 20.2616 + 20 0.0000 0.918545 24.9949 + 21 0.0000 1.242289 33.8044 + 22 0.0000 1.261585 34.3295 + 23 0.0000 1.290061 35.1043 + + SPIN DOWN ORBITALS + NO OCC E(Eh) E(eV) + 0 1.0000 -26.311108 -715.9616 + 1 1.0000 -26.311093 -715.9612 + 2 1.0000 -11.381533 -309.7072 + 3 1.0000 -1.697137 -46.1814 + 4 1.0000 -1.634465 -44.4760 + 5 1.0000 -0.934307 -25.4238 + 6 1.0000 -0.798725 -21.7344 + 7 1.0000 -0.787684 -21.4340 + 8 1.0000 -0.721574 -19.6350 + 9 1.0000 -0.665765 -18.1164 + 10 1.0000 -0.653836 -17.7918 + 11 1.0000 -0.614202 -16.7133 + 12 0.0000 0.125381 3.4118 + 13 0.0000 0.184444 5.0190 + 14 0.0000 0.316760 8.6195 + 15 0.0000 0.360559 9.8113 + 16 0.0000 0.648829 17.6555 + 17 0.0000 0.683804 18.6073 + 18 0.0000 0.724139 19.7048 + 19 0.0000 0.778737 21.1905 + 20 0.0000 0.948296 25.8045 + 21 0.0000 1.248586 33.9757 + 22 0.0000 1.264276 34.4027 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +-------------------------------------------- +MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS +-------------------------------------------- + 0 H : 0.103689 -0.011492 + 1 F : -0.353654 0.023404 + 2 F : -0.353663 0.023403 + 3 C : 0.603628 0.964686 +Sum of atomic charges : 0.0000000 +Sum of atomic spin populations: 1.0000000 + +----------------------------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS +----------------------------------------------------- +CHARGE + 0 H s : 0.875073 s : 0.875073 + pz : 0.007825 p : 0.021238 + px : 0.005019 + py : 0.008395 + + 1 F s : 3.922612 s : 3.922612 + pz : 1.666507 p : 5.417258 + px : 1.811325 + py : 1.939426 + dz2 : 0.004397 d : 0.013785 + dxz : 0.005376 + dyz : 0.001895 + dx2y2 : 0.001222 + dxy : 0.000896 + + 2 F s : 3.922614 s : 3.922614 + pz : 1.886401 p : 5.417264 + px : 1.904115 + py : 1.626749 + dz2 : 0.001494 d : 0.013784 + dxz : 0.000814 + dyz : 0.004207 + dx2y2 : 0.003695 + dxy : 0.003574 + + 3 C s : 3.074723 s : 3.074723 + pz : 0.675934 p : 2.191281 + px : 0.833076 + py : 0.682271 + dz2 : 0.024355 d : 0.130368 + dxz : 0.029547 + dyz : 0.035172 + dx2y2 : 0.021028 + dxy : 0.020265 + + +SPIN + 0 H s : -0.014283 s : -0.014283 + pz : -0.000159 p : 0.002790 + px : 0.000393 + py : 0.002556 + + 1 F s : 0.000893 s : 0.000893 + pz : -0.014117 p : 0.021840 + px : 0.031563 + py : 0.004395 + dz2 : 0.000578 d : 0.000671 + dxz : 0.000041 + dyz : -0.000043 + dx2y2 : 0.000039 + dxy : 0.000056 + + 2 F s : 0.000893 s : 0.000893 + pz : 0.004377 p : 0.021840 + px : 0.022623 + py : -0.005161 + dz2 : 0.000029 d : 0.000671 + dxz : 0.000060 + dyz : 0.000022 + dx2y2 : -0.000022 + dxy : 0.000581 + + 3 C s : 0.208389 s : 0.208389 + pz : 0.119734 p : 0.758053 + px : 0.539203 + py : 0.099116 + dz2 : 0.000164 d : -0.001756 + dxz : -0.000293 + dyz : -0.000915 + dx2y2 : -0.000972 + dxy : 0.000260 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +------------------------------------------- +LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS +------------------------------------------- + 0 H : 0.016898 0.011542 + 1 F : -0.129529 0.058345 + 2 F : -0.129539 0.058344 + 3 C : 0.242170 0.871769 + +---------------------------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS +---------------------------------------------------- +CHARGE + 0 H s : 0.929698 s : 0.929698 + pz : 0.019393 p : 0.053404 + px : 0.015046 + py : 0.018965 + + 1 F s : 3.717284 s : 3.717284 + pz : 1.674577 p : 5.390541 + px : 1.805831 + py : 1.910133 + dz2 : 0.006767 d : 0.021705 + dxz : 0.008295 + dyz : 0.003057 + dx2y2 : 0.002032 + dxy : 0.001554 + + 2 F s : 3.717287 s : 3.717287 + pz : 1.862838 p : 5.390547 + px : 1.881196 + py : 1.646512 + dz2 : 0.002367 d : 0.021704 + dxz : 0.001356 + dyz : 0.006429 + dx2y2 : 0.005996 + dxy : 0.005556 + + 3 C s : 2.962394 s : 2.962394 + pz : 0.802892 p : 2.525312 + px : 0.902905 + py : 0.819515 + dz2 : 0.050702 d : 0.270124 + dxz : 0.061718 + dyz : 0.073264 + dx2y2 : 0.042079 + dxy : 0.042361 + + +SPIN + 0 H s : 0.000551 s : 0.000551 + pz : 0.001049 p : 0.010991 + px : 0.005290 + py : 0.004652 + + 1 F s : 0.003854 s : 0.003854 + pz : -0.007877 p : 0.049823 + px : 0.050679 + py : 0.007022 + dz2 : 0.002281 d : 0.004668 + dxz : 0.001075 + dyz : 0.000158 + dx2y2 : 0.000662 + dxy : 0.000492 + + 2 F s : 0.003854 s : 0.003854 + pz : 0.010173 p : 0.049822 + px : 0.035439 + py : 0.004210 + dz2 : 0.000148 d : 0.004668 + dxz : 0.000269 + dyz : 0.000953 + dx2y2 : 0.001078 + dxy : 0.002220 + + 3 C s : 0.143109 s : 0.143109 + pz : 0.109889 p : 0.724046 + px : 0.519151 + py : 0.095007 + dz2 : 0.001475 d : 0.004614 + dxz : -0.000125 + dyz : -0.001220 + dx2y2 : -0.000877 + dxy : 0.005361 + + + + ***************************** + * 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 0.8963 1.0000 0.1037 0.9744 0.9729 0.0016 + 1 F 9.3537 9.0000 -0.3537 0.9276 0.9211 0.0065 + 2 F 9.3537 9.0000 -0.3537 0.9275 0.9211 0.0065 + 3 C 5.3964 6.0000 0.6036 3.6330 2.8045 0.8285 + + Mayer bond orders larger than 0.100000 +B( 0-H , 3-C ) : 0.9715 B( 1-F , 3-C ) : 0.9165 B( 2-F , 3-C ) : 0.9165 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 20 sec + +Total time .... 20.579 sec +Sum of individual times .... 12.537 sec ( 60.9%) + +SCF preparation .... 3.496 sec ( 17.0%) +Fock matrix formation .... 1.535 sec ( 7.5%) + Startup .... 1.378 sec ( 89.8% of F) + Coulomb+Exchange Fock .... 0.011 sec ( 0.7% of F) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 1.503 sec ( 7.3%) +Total Energy calculation .... 1.095 sec ( 5.3%) +Population analysis .... 1.329 sec ( 6.5%) +Orbital Transformation .... 0.830 sec ( 4.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.895 sec ( 4.4%) +SOSCF solution .... 1.854 sec ( 9.0%) +Finished LeanSCF after 21.5 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 6.4 MB + + + ************************************************************ + * Program running with 36 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... F00_B00_epr.gbw +Number of atoms ... 4 +Number of basis functions ... 47 +Max core memory ... 4000 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 ... YES +GIAO right hand sides ... YES +GIAO dipole derivative integrals ... NO +SOC integrals ... YES +EPR diamagnetic integrals (GIAO) ... YES +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... YES ( 4 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... YES ( 4 nuclei) +Geometric perturbations ... NO ( 4 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -2.5293, 4.6476, 5.5246) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.2 sec) +Calculating integrals ... Kinetic Energy done ( 0.3 sec) +Calculating integrals ... EPR-dia integrals done ( 0.2 sec) + g-Tensor DSO: Zeff (2-electron approx.) ... YES +Calculating integrals ... Nucleus-Orbit integrals done ( 0.3 sec) +Calculating integrals ... SD/FC/EFG integrals done ( 0.3 sec) + +Calculating integrals ... GIAO Right Hand Sides + -> SCF done analytically. Same chosen for GIAO calculation. + One-electron GIAO integrals (SHARK) ... done ( 0.0 sec) + Calculating G(B)[P] ... (fully analytic-SHARK-ok) => dG/dB done ( 0.0 sec) + Extracting occupied and virtual blocks ... + Operator 0 NO= 13 NV= 34 + Operator 1 NO= 12 NV= 35 + Transforming and RHS contribution ... done + Adding eps_i * S(B)_ai terms ... done + Projecting overlap derivatives ... done ( 0.0 sec) + Building G[dS/dB_ij] (SHARK) ... done ( 0.0 sec) + Transforming to MO basis ... done + Summing G[dS/dB_ij] into RHS contribs. ... done + GIAO Right hand sides done ( 0.7 sec) + +Calculating integrals ... Spin-Orbit Coupling + Spin-orbit operator ... Spin-Orbit Mean-Field (SOMF) + 1-El-Flag ... 1 ON + Coulomb-Flag ... 4 ON (Exact integrals) + Exchange-Flag ... 3 ON (AMFI type) + DFT-Correlation Flag ... 0 OFF + Max-Center ... 4 + Relativistic Picture Change ... OFF + One-electron part ... done ( 0.0 sec) + Two-electron DoJ,X=1,1 MaxCenter=4 ... done ( 0.1 sec) + SOC integrals done ( 0.2 sec) + +Property integrals calculated in 2.3 sec + +Maximum memory used throughout the entire PROPINT-calculation: 6.8 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -237.199466497591 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 36 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... F00_B00_epr.gbw +Number of atoms ... 4 +Number of basis functions ... 47 +Max core memory ... 4000 MB + +Electric field perturbation ... NO +Quadrupolar field perturbation ... NO +Magnetic field perturbation (no GIAO) ... NO +Magnetic field perturbation (with GIAO) ... YES +Linear momentum (velocity) perturbation ... NO +Spin-orbit coupling perturbation ... NO +Choice of electric origin ... Center of mass +Position of electric origin ... -2.529341 4.647554 5.524614 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 12 perturbations) +Nucleus-orbit perturbations ... YES ( 12 perturbations) +Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations) + +Total number of real perturbations ... 0 +Total number of imaginary perturbations ... 15 +Total number of triplet perturbations ... 0 +Total number of SOC perturbations ... 0 + + + *************************** + * IMAGINARY PERTURBATIONS * + *************************** + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 47 +Dimension of the CPSCF-problem ... 862 +Number of operators ... 2 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 15 +Perturbation type ... IMAGINARY + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 3.9497e+00 ( 7.8 sec 0/ 15 done) + ITERATION 1: ||err||_max = 3.0021e-01 ( 5.1 sec 0/ 15 done) + ITERATION 2: ||err||_max = 6.2794e-02 ( 6.6 sec 0/ 15 done) + ITERATION 3: ||err||_max = 1.0093e-02 ( 7.0 sec 0/ 15 done) + ITERATION 4: ||err||_max = 2.0428e-03 ( 7.9 sec 3/ 15 done) + ITERATION 5: ||err||_max = 4.4607e-04 ( 13.5 sec 7/ 15 done) + ITERATION 6: ||err||_max = 8.3982e-05 ( 9.8 sec 15/ 15 done) + +CP-SCF equations solved in 65.6 sec +Response densities calculated in 11.1 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 7.9 MB + + + ************************************************************ + * Program running with 36 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... F00_B00_epr.gbw +Number of atoms ... 4 +Number of basis functions ... 47 +Max core memory ... 4000 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 + +Atomic electric properties: +Dipole moment ... NO +Quadrupole moment ... NO +Static polarizability ... NO + +Choice of electric origin ... Center of mass +Position of electric origin ... -2.529341 4.647554 5.524614 + +General magnetic properties: +Magnetizability ... NO + +EPR properties: +g-Tensor (aka g-matrix) ... YES +Zero-Field splitting spin-orbit ... NO +Zero-field splitting spin-spin ... NO +Hyperfine couplings ... YES ( 4 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 ... NO +IR spectrum ... NO +VCD spectrum ... NO +X-ray spectroscopy properties: +SCF XES/XAS/RIXS spectra ... NO + + +------------- +DIPOLE MOMENT +------------- + +Method : SCF +Type of density : Electron Density +Multiplicity : 2 +Irrep : 0 +Energy : -237.1994664975910894 Eh +Relativity type : +Basis : AO + X Y Z +Electronic contribution: -0.179142186 0.843570168 -0.615853849 +Nuclear contribution : 0.234892392 -1.430789829 0.997469286 + ----------------------------------------- +Total Dipole Moment : 0.055750206 -0.587219661 0.381615437 + ----------------------------------------- +Magnitude (a.u.) : 0.702542068 +Magnitude (Debye) : 1.785720024 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 2.284286 0.376059 0.328114 +Rotational constants in MHz : 68481.156864 11273.953222 9836.615646 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -0.000015 -0.687474 -0.144725 +x,y,z [Debye]: -0.000039 -1.747419 -0.367863 + + + +Dipole moment calculation done in 0.7 sec + +------------------- +ELECTRONIC G-MATRIX +------------------- + +Method : SCF +Type of density : Spin Density +Type of derivative : Magnetic Field (with GIAOs) (Direction=X) +Multiplicity : 2 +Irrep : 0 +Relativity type : +Basis : AO +The g-matrix: + 2.0025408 -0.0005262 -0.0009087 + -0.0005639 2.0040150 -0.0003726 + -0.0007659 -0.0002818 2.0037451 + +Breakdown of the contributions + gel 2.0023193 2.0023193 2.0023193 + gRMC -0.0002415 -0.0002415 -0.0002415 + gDSO(tot) 0.0000244 0.0001268 0.0001100 + gPSO(tot) -0.0001826 0.0019422 0.0020467 + ---------- ---------- ---------- + g(tot) 2.0019195 2.0041468 2.0042345 iso= 2.0034336 + Delta-g -0.0003997 0.0018275 0.0019153 iso= 0.0011143 + + Orientation: + X 0.8491976 -0.5261868 -0.0446196 + Y 0.2897966 0.5349901 -0.7936016 + Z 0.4414538 0.6609939 0.6067994 + +Notes: (1) The g-matrix conforms to the "BgS" spin Hamiltonian convention. + (2) The principal values are square roots of the eigenvalues of g*gT. + (3) Orientations are eigenvectors of g*gT written as column vectors. + (4) Individual contributions are projections of the full matrices onto the eigenvectors of g*gT. + (5) Tensor is right-handed. + + +EPR g-tensor done in 7.2 sec + +----------------------------------------- +ELECTRIC AND MAGNETIC HYPERFINE STRUCTURE (4 nuclei) +----------------------------------------- + +Number of nuclei to compute A(iso) : 4 +Number of nuclei to compute A(dip) : 4 +Number of nuclei to compute A(orb) : 4 +Number of nuclei to compute A(dia) : 4 +Number of nuclei to compute EFG : 0 +Number of nuclei to compute Rho(0) : 0 +Relativistic treatment : Off + +Method : SCF +Type of density : Electron Density +Multiplicity : 2 +Irrep : 0 +Energy : -237.1994664975910894 Eh +Relativity type : +Basis : AO + ----------------------------------------------------------- + Nucleus 0H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 + Q : Isotope= 2 I= 1.0 Q= 0.0029 barn + HFC: iso =YES dip=YES orb=YES gauge=YES + EFG: fgrad= NO rho= NO + ----------------------------------------------------------- + + Total HFC matrix (all values in MHz): + ---------------------------------------------------------------- + 22.3282 -8.7452 23.8771 + -8.7765 36.2864 -30.2452 + 23.8954 -30.2238 28.8207 + + A(FC) 29.1161 29.1161 29.1161 + A(SD) -34.3228 -9.7795 44.1023 + A(ORB+DIA) 0.0389 -0.0013 0.0494 A(PC) = 0.0290 + A(ORB) 0.0386 0.0012 0.0437 A(PC) = 0.0278 + A(DIA) 0.0003 -0.0025 0.0057 A(PC) = 0.0012 + ---------- ---------- ---------- + A(Tot) -5.1678 19.3353 73.2678 A(iso)= 29.1451 + Orientation: + X -0.5054513 0.7564780 -0.4150422 + Y 0.4370344 0.6391947 0.6327962 + Z 0.7439892 0.1384599 -0.6536887 + +Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. + (2) Tensor is right-handed. + + ----------------------------------------------------------- + Nucleus 1F : A : Isotope= 19 I= 0.5 P=502.2248 MHz/au**3 + Q : Isotope= 19 I= 0.5 Q= 0.0000 barn + HFC: iso =YES dip=YES orb=YES gauge=YES + EFG: fgrad= NO rho= NO + ----------------------------------------------------------- + + Total HFC matrix (all values in MHz): + ---------------------------------------------------------------- + 601.8696 164.5459 143.5061 + 164.7782 225.1034 47.0212 + 143.4172 47.3304 133.9445 + + A(FC) 319.2463 319.2463 319.2463 + A(SD) -227.8987 -156.9377 384.8364 + A(ORB+DIA) 2.1090 1.4939 -0.4244 A(PC) = 1.0595 + A(ORB) 2.1054 1.4927 -0.4238 A(PC) = 1.0581 + A(DIA) 0.0037 0.0012 -0.0006 A(PC) = 0.0014 + ---------- ---------- ---------- + A(Tot) 93.4566 163.8025 703.6583 A(iso)= 320.3058 + Orientation: + X 0.2691301 0.3265193 -0.9060652 + Y 0.0081776 -0.9415170 -0.3368661 + Z -0.9630691 0.0832513 -0.2560607 + +Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. + (2) Tensor is right-handed. + + ----------------------------------------------------------- + Nucleus 2F : A : Isotope= 19 I= 0.5 P=502.2248 MHz/au**3 + Q : Isotope= 19 I= 0.5 Q= 0.0000 barn + HFC: iso =YES dip=YES orb=YES gauge=YES + EFG: fgrad= NO rho= NO + ----------------------------------------------------------- + + Total HFC matrix (all values in MHz): + ---------------------------------------------------------------- + 468.8464 218.4644 197.4813 + 218.3133 230.7677 89.4592 + 197.5227 89.0946 261.2782 + + A(FC) 319.2379 319.2379 319.2379 + A(SD) -227.8985 -156.9333 384.8318 + A(ORB+DIA) 2.1101 1.4929 -0.4244 A(PC) = 1.0595 + A(ORB) 2.1065 1.4917 -0.4238 A(PC) = 1.0581 + A(DIA) 0.0037 0.0012 -0.0006 A(PC) = 0.0014 + ---------- ---------- ---------- + A(Tot) 93.4496 163.7974 703.6453 A(iso)= 320.2974 + Orientation: + X 0.5924764 0.1955145 0.7815023 + Y -0.7481365 0.4933217 0.4437628 + Z -0.2987699 -0.8475894 0.4385530 + +Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. + (2) Tensor is right-handed. + + ----------------------------------------------------------- + Nucleus 3C : A : Isotope= 13 I= 0.5 P=134.1903 MHz/au**3 + Q : Isotope= 13 I= 0.5 Q= 0.0000 barn + HFC: iso =YES dip=YES orb=YES gauge=YES + EFG: fgrad= NO rho= NO + ----------------------------------------------------------- + + Total HFC matrix (all values in MHz): + ---------------------------------------------------------------- + 592.2265 73.6227 79.0123 + 73.5847 444.9312 31.6807 + 79.0346 31.7066 448.6441 + + A(FC) 495.1807 495.1807 495.1807 + A(SD) -81.9612 -80.2946 162.2558 + A(ORB+DIA) 0.0554 0.2208 -0.0165 A(PC) = 0.0866 + A(ORB) 0.0533 0.2192 -0.0164 A(PC) = 0.0854 + A(DIA) 0.0021 0.0016 -0.0001 A(PC) = 0.0012 + ---------- ---------- ---------- + A(Tot) 413.2750 415.1069 657.4200 A(iso)= 495.2673 + Orientation: + X 0.5084523 0.0925391 -0.8561032 + Y -0.4443464 -0.8234143 -0.3529095 + Z -0.7375856 0.5598440 -0.3775475 + +Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. + (2) Tensor is right-handed. + + +Hyperfine and quadrupole coupling calculation done in 22.8 sec +---------------------------------------------------------------------------- + ORCA EULER ANGLE PROGRAM +---------------------------------------------------------------------------- + +Only g-tensor available --> using g-tensor as reference tensor + +Reference tensor ... g + +g-tensor ordering ... |g_min> --> |gx> + |g_mid> --> |gy> + |g_max> --> |gz> + +A- and EFG-tensor ordering ... the axes |Ax>, |Qx>, |Ay>, etc. are assigned + such that the Euler rotation is minimal. You + can find the respective eigenvalues as Ax, + EFGx, Ay, etc. in the tables below. + The relation of |Ax>, |Ay>, etc. to Amin, Amid, etc. + (as printed in the ORCA EPR/NMR CALCULATION Output) + is obtained in the detailed printout. + +Euler rotation around ... z - y - z + First rotation --> by alpha around z + Second rotation --> by beta around y' + Third rotation --> by gamma around z'' + Positive / Negative angle --> clockwise / counterclockwise rotation + +Plot EFG-tensors (-) +Plot HFC-tensors (-) +Detailed Printout (-) + +------------------------------------------------------------------------- + Euler rotation of hyperfine tensor to g-tensor +------------------------------------------------------------------------- + +------------------------------------------------------------------- + Atom | Alpha Beta Gamma | Ax Ay Az + | [degrees] | [MHz] +------------------------------------------------------------------- + 0H 164.4 28.3 -164.7 19.34 -5.17 73.27 + 1F 104.2 38.5 -93.8 703.66 93.46 163.80 + 2F -107.4 23.9 99.3 703.65 93.45 163.80 + 3C 127.2 8.5 -126.2 657.42 413.27 415.11 +------------------------------------------------------------------- + + +Maximum memory used throughout the entire PROP-calculation: 3.8 MB + +Timings for individual modules: + +Sum of individual times ... 157.499 sec (= 2.625 min) +Startup calculation ... 4.917 sec (= 0.082 min) 3.1 % +SCF iterations ... 32.510 sec (= 0.542 min) 20.6 % +Property integrals ... 3.620 sec (= 0.060 min) 2.3 % +SCF Response ... 83.309 sec (= 1.388 min) 52.9 % +Property calculations ... 33.142 sec (= 0.552 min) 21.0 % +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: def2-SVP + F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). + + +-------------------------------- +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 /beegfs/scratch/crbosgraaf/EPR_calcs/EPR_calculations_optimized_CF2H/benchmarking_files/F00_B00_IN-PROGRESS/F00_B00.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 5.0 + WIRES Comput. Molec. Sci., 2022 12(1)e1606 + doi.org/10.1002/wcms.1606 + +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. + Prediction of electron paramagnetic resonance g values using coupled perturbed Hartree-Fock and Kohn-Sham theory + J. Chem. Phys., 2001 115(24)11080-11096 + doi.org/10.1063/1.1419058 + 2. Neese,F. + Metal and ligand hyperfine couplings in transition metal complexes: The effect of spin-orbit coupling as studied by coupled perturbed Kohn-Sham theory + J. Chem. Phys., 2003 118(9)3939-3948 + doi.org/10.1063/1.1540619 + 3. Neese,F. + Efficient and accurate approximations to the molecular spin-orbit coupling operator and their use in molecular g-tensor calculations + J. Chem. Phys., 2005 122(3)Art. No. 034107 + doi.org/10.1063/1.1829047 + 4. Neese,F. + The SHARK Integral Generation and Digestion System + J. Comp. Chem., 2022 1-16 + 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. Neese,F. + Theoretical study of ligand superhyperfine structure. Application to Cu(II) complexes + J. Phys. Chem. A, 2001 105(17)4290-4299 + doi.org/10.1021/jp003254f + 2. Neese,F. + The ORCA program system + WIRES Comput. Molec. Sci., 2012 2(1)73-78 + doi.org/10.1002/wcms.81 + 3. 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 + 4. Neese,F.; Wennmohs,F.; Becker,U.; Riplinger,C. + The ORCA quantum chemistry program package + J. Chem. Phys., 2020 152 Art. No. L224108 + doi.org/10.1063/5.0004608 + +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 + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 9 minutes 49 seconds 114 msec + +slurmID: 46930274 +totalRuntime[s]: 589.177449493 diff --git a/regressionfiles.yaml b/regressionfiles.yaml index f7e82fd..4970306 100644 --- a/regressionfiles.yaml +++ b/regressionfiles.yaml @@ -895,6 +895,7 @@ regressions: - loc_entry: ORCA/ORCA5.0/casscf_beryllium_atom_sym.out - loc_entry: ORCA/ORCA5.0/dvb_soc.log - loc_entry: ORCA/ORCA5.0/steom_orbs.log + - loc_entry: ORCA/ORCA6.0/1618.out - loc_entry: ORCA/ORCA6.0/casscf_beryllium_atom_nosym.out - loc_entry: ORCA/ORCA6.0/casscf_beryllium_atom_sym.out - loc_entry: ORCA/ORCA6.0/ho-h_cas_aDZ_scanSA.out