From 98c59f5163c6d3e5cab4656e9a79b0436908028c Mon Sep 17 00:00:00 2001 From: kilian Date: Thu, 27 Aug 2026 13:50:46 +0200 Subject: [PATCH] Dateien nach "Butadien/p_{0,11}" hochladen --- Butadien/p_{0,11}/orca_nmr.out | 2146 ++++++++++++++ Butadien/p_{0,11}/orca_opt.out | 4750 +++++++++++++++++++++++++++++++ Butadien/p_{0,11}/orca_sscc.out | 2297 +++++++++++++++ 3 files changed, 9193 insertions(+) create mode 100644 Butadien/p_{0,11}/orca_nmr.out create mode 100644 Butadien/p_{0,11}/orca_opt.out create mode 100644 Butadien/p_{0,11}/orca_sscc.out diff --git a/Butadien/p_{0,11}/orca_nmr.out b/Butadien/p_{0,11}/orca_nmr.out new file mode 100644 index 0000000..6eb76fd --- /dev/null +++ b/Butadien/p_{0,11}/orca_nmr.out @@ -0,0 +1,2146 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ,####, ,#, + ## ## ## ,#' ## #' '# #' ,# # + ## ## ####### ## ,######, #####, # + '#, ,#' ## ## '#, ,#' ,# #, #, # # + '#######' ## ## '#######' #' '# '####' # # + + + + ######################################################### + # -***- # + # Department of theory and spectroscopy # + # # + # Frank Neese # + # # + # Directorship, Architecture, Infrastructure # + # SHARK, DRIVERS # + # Core code/Algorithms in most modules # + # # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ######################################################### + + + Program Version 6.1.0 - RELEASE - + (GIT: $679e74b$) + ($2025-06-10 18:02:51 +0200$) + + + With contributions from (in alphabetic order): +[Max-Planck-Institut fuer Kohlenforschung] + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Dmytro Bykov : pre 5.0 version of the SCF Hessian + Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Pauline Colinet : FMM embedding + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme + Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Ingolf Harden : AUTO-CI MPn and infrastructure + Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT + Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 + Axel Koslowski : Symmetry handling + Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) + Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Spencer Leger : CASSCF response + Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON + Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file + Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS + Petra Pikulova : Analytic Raman intensities + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Shashank Vittal Rao : ES-AILFT, MagRelax + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path + Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants + Bernardo de Souza : ESD, SOC TD-DFT + Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C + Van Anh Tran : RI-MP2 g-tensors + Willem Van den Heuvel : Paramagnetic NMR + Zikuan Wang : NOTCH, Electric field optimization + Frank Wennmohs : Technical directorship and infrastructure + Hang Xu : AUTO-CI-Response properties + +[FACCTs GmbH] + Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, + Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev + + APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, + DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, + MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, + Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR + +[Other institutions] + V. Asgeirsson : NEB + Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 + Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED + Martin Brehm : Molecular dynamics + Ronald Cardenas : ETS/NOCV + Martina Colucci : COVALED + Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets + Marvin Friede : D4 for Fr, Ra, Ac-Lr + Lars Goerigk : TD-DFT with DH, B97 family of functionals + Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF + Waldemar Hujo : DFT-NL + H. Jonsson : NEB + Holger Kruse : gCP + Marcel Mueller : wB97X-3c, vDZP basis set + Hagen Neugebauer : wr2SCAN, Native XTB + Gianluca Regni : ADLD/ADEX + Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis + Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN + +We gratefully acknowledge several colleagues who have allowed us to +interface, adapt or use parts of their codes: + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Frank Weinhold : gennbo (NPA and NBO analysis) + Simon Mueller : openCOSMO-RS + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 7.0.0 + For citations please refer to: https://libxc.gitlab.io + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED + Core in use : SapphireRapids + Copyright (c) 2011-2014, The OpenBLAS Project + + + *********************************** + * Starting time: Thu Aug 27 13:45:32 2026 + * Host name: algochem-pc1 + * Process ID: 54833 + * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,11} + *********************************** + + + +*************************************** +The coordinates will be read from file: orca_opt.xyz +*************************************** + + + +Information: The global flag for NMR shieldings has been found + ==>> will calculate the shieldings for all atoms in the system + +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: pcSseg-3 + F. Jensen, J. Chem. Theory Comput. 11, 132 (2015). + +----- AuxJ basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxC basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxJK basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxX basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + +NOTE: Magnetic properties with GIAOs requested for meta-GGA functional + => Setting %eprnmr tau = Dobson + +================================================================================ + INPUT FILE +================================================================================ +NAME = orca_nmr.inp +| 1> !TPSS pcSseg-3 autoaux tightscf NMR +| 2> +| 3> %PAL NPROCS 10 END +| 4> +| 5> *xyzfile 0 1 orca_opt.xyz +| 6> +| 7> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -1.035002 0.948265 -0.040349 + C 0.303733 1.371281 -0.012440 + C 1.338483 0.422672 0.027947 + C 1.035210 -0.948418 0.040357 + C -0.303661 -1.371038 0.012438 + C -1.338657 -0.422717 -0.027950 + H -1.846826 1.691330 -0.071919 + H 0.542139 2.446011 -0.022122 + H 2.388149 0.754313 0.049822 + H 1.846954 -1.691431 0.071923 + H -0.542289 -2.445787 0.022114 + H -2.388234 -0.754482 -0.049821 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.955870 1.791961 -0.076249 + 1 C 6.0000 0 12.011 0.573972 2.591346 -0.023508 + 2 C 6.0000 0 12.011 2.529366 0.798734 0.052812 + 3 C 6.0000 0 12.011 1.956263 -1.792250 0.076264 + 4 C 6.0000 0 12.011 -0.573836 -2.590886 0.023504 + 5 C 6.0000 0 12.011 -2.529695 -0.798819 -0.052818 + 6 H 1.0000 0 1.008 -3.489995 3.196151 -0.135907 + 7 H 1.0000 0 1.008 1.024494 4.622291 -0.041805 + 8 H 1.0000 0 1.008 4.512948 1.425445 0.094150 + 9 H 1.0000 0 1.008 3.490237 -3.196341 0.135915 + 10 H 1.0000 0 1.008 -1.024778 -4.621868 0.041789 + 11 H 1.0000 0 1.008 -4.513108 -1.425764 -0.094148 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.404255264815 0.00000000 0.00000000 + C 2 1 0 1.404349567291 119.96893176 0.00000000 + C 3 2 1 1.404284981309 120.04242253 0.00000000 + C 4 3 2 1.404265889923 119.97156261 0.00000000 + C 1 2 3 1.404261990709 120.00482157 0.00000000 + H 1 2 3 1.100999757539 120.01401750 179.99407101 + H 2 1 3 1.100897695002 120.02352046 180.00537525 + H 3 2 1 1.101028146807 119.97063153 179.99950751 + H 4 3 2 1.100905560010 119.99815208 179.99399654 + H 5 4 3 1.100964286597 120.01750761 179.99827319 + H 6 1 2 1.100980578755 120.01067204 179.99951283 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.653657872618 0.00000000 0.00000000 + C 2 1 0 2.653836078471 119.96893176 0.00000000 + C 3 2 1 2.653714028652 120.04242253 0.00000000 + C 4 3 2 2.653677951162 119.97156261 0.00000000 + C 1 2 3 2.653670582715 120.00482157 0.00000000 + H 1 2 3 2.080588015262 120.01401750 179.99407101 + H 2 1 3 2.080395145018 120.02352046 180.00537525 + H 3 2 1 2.080641663205 119.97063153 179.99950751 + H 4 3 2 2.080410007730 119.99815208 179.99399654 + H 5 4 3 2.080520984895 120.01750761 179.99827319 + H 6 1 2 2.080551772612 120.01067204 179.99951283 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} + Group 2 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +--------------------------------- +AUXILIARY/C BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +---------------------------------- +AUXILIARY/JK BASIS SET INFORMATION +---------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +--------------------------------- +AUXILIARY/X BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS + -- RI-GTO INTEGRALS CHOSEN -- +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 12 +Number of basis functions ... 630 +Number of shells ... 186 +Maximum angular momentum ... 4 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 2778 + # of shells in Aux-J ... 642 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 2778 + # of shells in Aux-JK ... 642 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 2778 + # of shells in Aux-C ... 642 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 186 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 17391 +Shell pairs after pre-screening ... 15650 +Total number of primitive shell pairs ... 43713 +Primitive shell pairs kept ... 30176 + la=0 lb=0: 1404 shell pairs + la=1 lb=0: 3530 shell pairs + la=1 lb=1: 2221 shell pairs + la=2 lb=0: 1818 shell pairs + la=2 lb=1: 2276 shell pairs + la=2 lb=2: 614 shell pairs + la=3 lb=0: 912 shell pairs + la=3 lb=1: 1122 shell pairs + la=3 lb=2: 562 shell pairs + la=3 lb=3: 144 shell pairs + la=4 lb=0: 318 shell pairs + la=4 lb=1: 396 shell pairs + la=4 lb=2: 210 shell pairs + la=4 lb=3: 102 shell pairs + la=4 lb=4: 21 shell pairs + +Checking whether 4 symmetric matrices of dimension 630 fit in memory +:Max Core in MB = 4096.00 + MB in use = 27.49 + MB left = 4068.51 + MB needed = 6.07 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.2 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.2 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 201.854816377019 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.206e-06 +Time for diagonalization ... 0.034 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.015 sec +Total time needed ... 0.050 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 +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 58418 +Total number of batches ... 918 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4868 +Grids setup in 0.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.2 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 45.4 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... TPSS + Correlation Functional Correlation .... TPSS + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 5.000000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 2778 + + +General Settings: + Integral files IntName .... orca_nmr + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 42 + Basis Dimension Dim .... 630 + Nuclear Repulsion ENuc .... 201.8548163770 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 50 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.1 sec) +Making the grid ... done ( 0.1 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.1 sec) + promolecular density results + # of electrons = 41.997970543 + EX = -32.392001680 + EC = -1.364037827 + EX+EC = -33.756039507 +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.3 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** +Finished Guess after 1.0 sec +Maximum memory used throughout the entire GUESS-calculation: 43.5 MB + + + ************************************************************ + * Program running with 10 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 -232.2525787683458418 0.00e+00 1.11e-03 1.43e-02 1.35e-01 0.700 1.3 + 2 -232.3176961930064692 -6.51e-02 7.70e-04 8.11e-03 6.67e-02 0.700 1.3 + ***Turning on AO-DIIS*** + 3 -232.3423489748819009 -2.47e-02 4.94e-04 6.62e-03 2.32e-02 0.700 1.1 + 4 -232.3566864151132165 -1.43e-02 1.14e-03 1.79e-02 1.37e-02 0.000 1.1 + 5 -232.3886051445165606 -3.19e-02 1.30e-04 1.81e-03 4.57e-03 0.000 1.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -232.3888262672990948 -2.21e-04 5.95e-05 5.05e-04 8.56e-04 1.2 + *** Restarting incremental Fock matrix formation *** + 7 -232.3888378849275398 -1.16e-05 3.22e-05 4.58e-04 2.56e-04 1.2 + 8 -232.3888392035677555 -1.32e-06 6.00e-06 5.10e-05 5.83e-05 1.1 + 9 -232.3888392039937401 -4.26e-10 4.76e-06 5.08e-05 5.39e-05 1.0 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -232.38883935547861 Eh -6323.62181 eV + +Components: +Nuclear Repulsion : 201.85481637701943 Eh 5492.74880 eV +Electronic Energy : -434.24365573249804 Eh -11816.37061 eV +One Electron Energy: -711.16076355572966 Eh -19351.66820 eV +Two Electron Energy: 276.91710782323162 Eh 7535.29759 eV + +Virial components: +Potential Energy : -463.47294768891027 Eh -12611.74008 eV +Kinetic Energy : 231.08410833343166 Eh 6288.11827 eV +Virial Ratio : 2.00564613045638 + +DFT components: +N(Alpha) : 21.000015031882 electrons +N(Beta) : 21.000015031882 electrons +N(Total) : 42.000030063764 electrons +E(X) : -33.435826246771 Eh +E(C) : -1.371565702690 Eh +E(XC) : -34.807391949461 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 4.2598e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.0754e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.7590e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 8.5563e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 5.3946e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.7095e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.997357 -272.0419 + 1 2.0000 -9.997175 -272.0370 + 2 2.0000 -9.997167 -272.0367 + 3 2.0000 -9.996796 -272.0266 + 4 2.0000 -9.996788 -272.0264 + 5 2.0000 -9.996610 -272.0216 + 6 2.0000 -0.790342 -21.5063 + 7 2.0000 -0.688480 -18.7345 + 8 2.0000 -0.688430 -18.7331 + 9 2.0000 -0.552639 -15.0381 + 10 2.0000 -0.552586 -15.0366 + 11 2.0000 -0.476743 -12.9728 + 12 2.0000 -0.420948 -11.4546 + 13 2.0000 -0.400009 -10.8848 + 14 2.0000 -0.379894 -10.3374 + 15 2.0000 -0.379783 -10.3344 + 16 2.0000 -0.332274 -9.0416 + 17 2.0000 -0.306887 -8.3508 + 18 2.0000 -0.306826 -8.3492 + 19 2.0000 -0.230961 -6.2848 + 20 2.0000 -0.230917 -6.2836 + 21 0.0000 -0.040083 -1.0907 + 22 0.0000 -0.040059 -1.0901 + 23 0.0000 -0.001926 -0.0524 + 24 0.0000 0.018305 0.4981 + 25 0.0000 0.018314 0.4984 + 26 0.0000 0.041998 1.1428 + 27 0.0000 0.042009 1.1431 + 28 0.0000 0.061306 1.6682 + 29 0.0000 0.072001 1.9592 + 30 0.0000 0.075030 2.0417 + 31 0.0000 0.091828 2.4988 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.114495 + 1 C : -0.114415 + 2 C : -0.113435 + 3 C : -0.114311 + 4 C : -0.114607 + 5 C : -0.113222 + 6 H : 0.114045 + 7 H : 0.114114 + 8 H : 0.114045 + 9 H : 0.114134 + 10 H : 0.114029 + 11 H : 0.114120 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.194954 s : 3.194954 + pz : 0.947463 p : 2.830773 + px : 0.948066 + py : 0.935244 + dz2 : 0.005298 d : 0.079377 + dxz : 0.014820 + dyz : 0.016379 + dx2y2 : 0.013766 + dxy : 0.029113 + f0 : 0.001166 f : 0.008800 + f+1 : 0.000911 + f-1 : 0.000893 + f+2 : 0.001167 + f-2 : 0.000336 + f+3 : 0.002330 + f-3 : 0.001997 + g0 : 0.000020 g : 0.000592 + g+1 : 0.000036 + g-1 : 0.000038 + g+2 : 0.000044 + g-2 : 0.000035 + g+3 : 0.000036 + g-3 : 0.000061 + g+4 : 0.000175 + g-4 : 0.000147 + + 1 C s : 3.195004 s : 3.195004 + pz : 0.947386 p : 2.830694 + px : 0.875775 + py : 1.007534 + dz2 : 0.005345 d : 0.079327 + dxz : 0.023452 + dyz : 0.007640 + dx2y2 : 0.026471 + dxy : 0.016418 + f0 : 0.001161 f : 0.008798 + f+1 : 0.000826 + f-1 : 0.000983 + f+2 : 0.000481 + f-2 : 0.001023 + f+3 : 0.002331 + f-3 : 0.001993 + g0 : 0.000020 g : 0.000592 + g+1 : 0.000046 + g-1 : 0.000027 + g+2 : 0.000037 + g-2 : 0.000043 + g+3 : 0.000036 + g-3 : 0.000061 + g+4 : 0.000158 + g-4 : 0.000164 + + 2 C s : 3.194205 s : 3.194205 + pz : 0.947326 p : 2.830451 + px : 1.001342 + py : 0.881783 + dz2 : 0.005329 d : 0.079395 + dxz : 0.008405 + dyz : 0.022740 + dx2y2 : 0.024131 + dxy : 0.018790 + f0 : 0.001162 f : 0.008793 + f+1 : 0.000975 + f-1 : 0.000831 + f+2 : 0.000610 + f-2 : 0.000893 + f+3 : 0.002330 + f-3 : 0.001993 + g0 : 0.000020 g : 0.000592 + g+1 : 0.000028 + g-1 : 0.000045 + g+2 : 0.000038 + g-2 : 0.000041 + g+3 : 0.000036 + g-3 : 0.000061 + g+4 : 0.000150 + g-4 : 0.000172 + + 3 C s : 3.195091 s : 3.195091 + pz : 0.947562 p : 2.830573 + px : 0.947892 + py : 0.935120 + dz2 : 0.005299 d : 0.079257 + dxz : 0.014814 + dyz : 0.016371 + dx2y2 : 0.013760 + dxy : 0.029013 + f0 : 0.001165 f : 0.008797 + f+1 : 0.000911 + f-1 : 0.000893 + f+2 : 0.001167 + f-2 : 0.000336 + f+3 : 0.002329 + f-3 : 0.001996 + g0 : 0.000020 g : 0.000592 + g+1 : 0.000036 + g-1 : 0.000038 + g+2 : 0.000044 + g-2 : 0.000035 + g+3 : 0.000036 + g-3 : 0.000061 + g+4 : 0.000175 + g-4 : 0.000147 + + 4 C s : 3.194870 s : 3.194870 + pz : 0.947285 p : 2.830902 + px : 0.875719 + py : 1.007898 + dz2 : 0.005344 d : 0.079444 + dxz : 0.023464 + dyz : 0.007641 + dx2y2 : 0.026548 + dxy : 0.016445 + f0 : 0.001161 f : 0.008800 + f+1 : 0.000826 + f-1 : 0.000983 + f+2 : 0.000481 + f-2 : 0.001023 + f+3 : 0.002332 + f-3 : 0.001994 + g0 : 0.000020 g : 0.000592 + g+1 : 0.000046 + g-1 : 0.000027 + g+2 : 0.000037 + g-2 : 0.000043 + g+3 : 0.000036 + g-3 : 0.000061 + g+4 : 0.000158 + g-4 : 0.000164 + + 5 C s : 3.194318 s : 3.194318 + pz : 0.947416 p : 2.830248 + px : 1.001003 + py : 0.881829 + dz2 : 0.005331 d : 0.079273 + dxz : 0.008403 + dyz : 0.022729 + dx2y2 : 0.024052 + dxy : 0.018758 + f0 : 0.001162 f : 0.008792 + f+1 : 0.000974 + f-1 : 0.000831 + f+2 : 0.000610 + f-2 : 0.000893 + f+3 : 0.002329 + f-3 : 0.001993 + g0 : 0.000020 g : 0.000592 + g+1 : 0.000028 + g-1 : 0.000045 + g+2 : 0.000038 + g-2 : 0.000041 + g+3 : 0.000036 + g-3 : 0.000061 + g+4 : 0.000150 + g-4 : 0.000172 + + 6 H s : 0.834869 s : 0.834869 + pz : 0.017339 p : 0.046051 + px : 0.014738 + py : 0.013975 + dz2 : 0.000663 d : 0.004956 + dxz : 0.000683 + dyz : 0.000578 + dx2y2 : 0.001538 + dxy : 0.001495 + f0 : 0.000001 f : 0.000080 + f+1 : 0.000018 + f-1 : 0.000015 + f+2 : 0.000000 + f-2 : -0.000001 + f+3 : 0.000015 + f-3 : 0.000032 + + 7 H s : 0.834787 s : 0.834787 + pz : 0.017328 p : 0.046063 + px : 0.010404 + py : 0.018331 + dz2 : 0.000663 d : 0.004956 + dxz : 0.000090 + dyz : 0.001168 + dx2y2 : 0.001505 + dxy : 0.001529 + f0 : 0.000000 f : 0.000080 + f+1 : 0.000001 + f-1 : 0.000033 + f+2 : -0.000001 + f-2 : -0.000000 + f+3 : 0.000015 + f-3 : 0.000032 + + 8 H s : 0.834866 s : 0.834866 + pz : 0.017329 p : 0.046050 + px : 0.017924 + py : 0.010797 + dz2 : 0.000663 d : 0.004958 + dxz : 0.001117 + dyz : 0.000143 + dx2y2 : 0.001508 + dxy : 0.001528 + f0 : 0.000001 f : 0.000080 + f+1 : 0.000031 + f-1 : 0.000003 + f+2 : -0.000001 + f-2 : -0.000000 + f+3 : 0.000015 + f-3 : 0.000032 + + 9 H s : 0.834757 s : 0.834757 + pz : 0.017342 p : 0.046072 + px : 0.014747 + py : 0.013983 + dz2 : 0.000663 d : 0.004958 + dxz : 0.000683 + dyz : 0.000578 + dx2y2 : 0.001537 + dxy : 0.001496 + f0 : 0.000001 f : 0.000080 + f+1 : 0.000018 + f-1 : 0.000015 + f+2 : 0.000000 + f-2 : -0.000001 + f+3 : 0.000015 + f-3 : 0.000032 + + 10 H s : 0.834889 s : 0.834889 + pz : 0.017326 p : 0.046048 + px : 0.010405 + py : 0.018317 + dz2 : 0.000662 d : 0.004955 + dxz : 0.000090 + dyz : 0.001168 + dx2y2 : 0.001505 + dxy : 0.001530 + f0 : 0.000000 f : 0.000080 + f+1 : 0.000001 + f-1 : 0.000033 + f+2 : -0.000001 + f-2 : -0.000000 + f+3 : 0.000015 + f-3 : 0.000032 + + 11 H s : 0.834780 s : 0.834780 + pz : 0.017330 p : 0.046061 + px : 0.017934 + py : 0.010797 + dz2 : 0.000663 d : 0.004959 + dxz : 0.001117 + dyz : 0.000143 + dx2y2 : 0.001509 + dxy : 0.001528 + f0 : 0.000001 f : 0.000080 + f+1 : 0.000031 + f-1 : 0.000003 + f+2 : -0.000001 + f-2 : -0.000000 + f+3 : 0.000015 + f-3 : 0.000032 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.074375 + 1 C : 0.074509 + 2 C : 0.074387 + 3 C : 0.074466 + 4 C : 0.074441 + 5 C : 0.074427 + 6 H : -0.074417 + 7 H : -0.074458 + 8 H : -0.074419 + 9 H : -0.074456 + 10 H : -0.074441 + 11 H : -0.074415 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.556299 s : 2.556299 + pz : 0.777629 p : 2.765407 + px : 0.992749 + py : 0.995029 + dz2 : 0.045132 d : 0.545422 + dxz : 0.058410 + dyz : 0.065413 + dx2y2 : 0.152726 + dxy : 0.223741 + f0 : 0.002528 f : 0.055629 + f+1 : 0.004446 + f-1 : 0.004443 + f+2 : 0.009476 + f-2 : 0.002659 + f+3 : 0.017236 + f-3 : 0.014841 + g0 : 0.000121 g : 0.002867 + g+1 : 0.000300 + g-1 : 0.000321 + g+2 : 0.000395 + g-2 : 0.000456 + g+3 : 0.000052 + g-3 : 0.000084 + g+4 : 0.000769 + g-4 : 0.000367 + + 1 C s : 2.556299 s : 2.556299 + pz : 0.777687 p : 2.765427 + px : 1.005222 + py : 0.982518 + dz2 : 0.045261 d : 0.545279 + dxz : 0.097828 + dyz : 0.025827 + dx2y2 : 0.211356 + dxy : 0.165007 + f0 : 0.002514 f : 0.055620 + f+1 : 0.004436 + f-1 : 0.004471 + f+2 : 0.003846 + f-2 : 0.008290 + f+3 : 0.017226 + f-3 : 0.014837 + g0 : 0.000123 g : 0.002867 + g+1 : 0.000412 + g-1 : 0.000206 + g+2 : 0.000446 + g-2 : 0.000406 + g+3 : 0.000053 + g-3 : 0.000084 + g+4 : 0.000531 + g-4 : 0.000605 + + 2 C s : 2.556300 s : 2.556300 + pz : 0.777657 p : 2.765372 + px : 0.983423 + py : 1.004292 + dz2 : 0.045228 d : 0.545454 + dxz : 0.029301 + dyz : 0.094467 + dx2y2 : 0.200508 + dxy : 0.175951 + f0 : 0.002520 f : 0.055620 + f+1 : 0.004456 + f-1 : 0.004443 + f+2 : 0.004898 + f-2 : 0.007236 + f+3 : 0.017222 + f-3 : 0.014846 + g0 : 0.000123 g : 0.002867 + g+1 : 0.000216 + g-1 : 0.000404 + g+2 : 0.000436 + g-2 : 0.000416 + g+3 : 0.000053 + g-3 : 0.000084 + g+4 : 0.000403 + g-4 : 0.000733 + + 3 C s : 2.556293 s : 2.556293 + pz : 0.777681 p : 2.765453 + px : 0.992755 + py : 0.995018 + dz2 : 0.045118 d : 0.545297 + dxz : 0.058388 + dyz : 0.065383 + dx2y2 : 0.152719 + dxy : 0.223689 + f0 : 0.002527 f : 0.055623 + f+1 : 0.004446 + f-1 : 0.004443 + f+2 : 0.009479 + f-2 : 0.002655 + f+3 : 0.017234 + f-3 : 0.014839 + g0 : 0.000121 g : 0.002867 + g+1 : 0.000300 + g-1 : 0.000321 + g+2 : 0.000395 + g-2 : 0.000456 + g+3 : 0.000052 + g-3 : 0.000084 + g+4 : 0.000769 + g-4 : 0.000367 + + 4 C s : 2.556304 s : 2.556304 + pz : 0.777630 p : 2.765372 + px : 1.005274 + py : 0.982467 + dz2 : 0.045276 d : 0.545393 + dxz : 0.097882 + dyz : 0.025819 + dx2y2 : 0.211382 + dxy : 0.165034 + f0 : 0.002514 f : 0.055624 + f+1 : 0.004437 + f-1 : 0.004469 + f+2 : 0.003849 + f-2 : 0.008289 + f+3 : 0.017229 + f-3 : 0.014837 + g0 : 0.000123 g : 0.002867 + g+1 : 0.000412 + g-1 : 0.000206 + g+2 : 0.000447 + g-2 : 0.000406 + g+3 : 0.000053 + g-3 : 0.000084 + g+4 : 0.000530 + g-4 : 0.000605 + + 5 C s : 2.556291 s : 2.556291 + pz : 0.777705 p : 2.765427 + px : 0.983457 + py : 1.004264 + dz2 : 0.045218 d : 0.545369 + dxz : 0.029305 + dyz : 0.094418 + dx2y2 : 0.200473 + dxy : 0.175954 + f0 : 0.002519 f : 0.055620 + f+1 : 0.004457 + f-1 : 0.004442 + f+2 : 0.004897 + f-2 : 0.007237 + f+3 : 0.017221 + f-3 : 0.014847 + g0 : 0.000123 g : 0.002867 + g+1 : 0.000216 + g-1 : 0.000403 + g+2 : 0.000436 + g-2 : 0.000416 + g+3 : 0.000053 + g-3 : 0.000084 + g+4 : 0.000403 + g-4 : 0.000733 + + 6 H s : 0.778480 s : 0.778480 + pz : 0.064353 p : 0.231519 + px : 0.086566 + py : 0.080600 + dz2 : 0.005530 d : 0.062732 + dxz : 0.010184 + dyz : 0.008550 + dx2y2 : 0.021685 + dxy : 0.016783 + f0 : 0.000193 f : 0.001686 + f+1 : 0.000124 + f-1 : 0.000110 + f+2 : 0.000011 + f-2 : 0.000327 + f+3 : 0.000488 + f-3 : 0.000434 + + 7 H s : 0.778490 s : 0.778490 + pz : 0.064324 p : 0.231538 + px : 0.052939 + py : 0.114275 + dz2 : 0.005513 d : 0.062743 + dxz : 0.000966 + dyz : 0.017768 + dx2y2 : 0.017648 + dxy : 0.020848 + f0 : 0.000194 f : 0.001687 + f+1 : 0.000044 + f-1 : 0.000189 + f+2 : 0.000272 + f-2 : 0.000065 + f+3 : 0.000489 + f-3 : 0.000435 + + 8 H s : 0.778462 s : 0.778462 + pz : 0.064330 p : 0.231536 + px : 0.111309 + py : 0.055897 + dz2 : 0.005520 d : 0.062735 + dxz : 0.016947 + dyz : 0.001784 + dx2y2 : 0.018394 + dxy : 0.020089 + f0 : 0.000193 f : 0.001686 + f+1 : 0.000183 + f-1 : 0.000051 + f+2 : 0.000223 + f-2 : 0.000114 + f+3 : 0.000488 + f-3 : 0.000434 + + 9 H s : 0.778488 s : 0.778488 + pz : 0.064374 p : 0.231539 + px : 0.086566 + py : 0.080599 + dz2 : 0.005530 d : 0.062742 + dxz : 0.010187 + dyz : 0.008553 + dx2y2 : 0.021685 + dxy : 0.016786 + f0 : 0.000193 f : 0.001687 + f+1 : 0.000124 + f-1 : 0.000110 + f+2 : 0.000011 + f-2 : 0.000327 + f+3 : 0.000488 + f-3 : 0.000434 + + 10 H s : 0.778485 s : 0.778485 + pz : 0.064308 p : 0.231532 + px : 0.052943 + py : 0.114280 + dz2 : 0.005513 d : 0.062737 + dxz : 0.000967 + dyz : 0.017762 + dx2y2 : 0.017649 + dxy : 0.020846 + f0 : 0.000194 f : 0.001687 + f+1 : 0.000044 + f-1 : 0.000189 + f+2 : 0.000272 + f-2 : 0.000065 + f+3 : 0.000488 + f-3 : 0.000435 + + 11 H s : 0.778462 s : 0.778462 + pz : 0.064342 p : 0.231529 + px : 0.111294 + py : 0.055893 + dz2 : 0.005520 d : 0.062737 + dxz : 0.016949 + dyz : 0.001786 + dx2y2 : 0.018396 + dxy : 0.020087 + f0 : 0.000193 f : 0.001687 + f+1 : 0.000183 + f-1 : 0.000051 + f+2 : 0.000223 + f-2 : 0.000114 + f+3 : 0.000489 + f-3 : 0.000434 + + + + ***************************** + * 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 C 6.1145 6.0000 -0.1145 3.9118 3.9118 -0.0000 + 1 C 6.1144 6.0000 -0.1144 3.9114 3.9114 -0.0000 + 2 C 6.1134 6.0000 -0.1134 3.9119 3.9119 -0.0000 + 3 C 6.1143 6.0000 -0.1143 3.9114 3.9114 0.0000 + 4 C 6.1146 6.0000 -0.1146 3.9118 3.9118 -0.0000 + 5 C 6.1132 6.0000 -0.1132 3.9116 3.9116 -0.0000 + 6 H 0.8860 1.0000 0.1140 1.0161 1.0161 -0.0000 + 7 H 0.8859 1.0000 0.1141 1.0161 1.0161 0.0000 + 8 H 0.8860 1.0000 0.1140 1.0160 1.0160 -0.0000 + 9 H 0.8859 1.0000 0.1141 1.0161 1.0161 0.0000 + 10 H 0.8860 1.0000 0.1140 1.0161 1.0161 -0.0000 + 11 H 0.8859 1.0000 0.1141 1.0161 1.0161 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.3789 B( 0-C , 5-C ) : 1.3792 B( 0-C , 6-H ) : 1.0152 +B( 1-C , 2-C ) : 1.3791 B( 1-C , 7-H ) : 1.0152 B( 2-C , 3-C ) : 1.3792 +B( 2-C , 8-H ) : 1.0152 B( 3-C , 4-C ) : 1.3789 B( 3-C , 9-H ) : 1.0152 +B( 4-C , 5-C ) : 1.3791 B( 4-C , 10-H ) : 1.0152 B( 5-C , 11-H ) : 1.0152 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 12 sec + +Total time .... 12.110 sec +Sum of individual times .... 11.184 sec ( 92.3%) + +SCF preparation .... 0.436 sec ( 3.6%) +Fock matrix formation .... 9.502 sec ( 78.5%) + Startup .... 0.020 sec ( 0.2% of F) + Split-RI-J .... 5.764 sec ( 60.7% of F) + XC integration .... 4.550 sec ( 47.9% of F) + Basis function eval. .... 0.355 sec ( 7.8% of XC) + Density eval. .... 1.344 sec ( 29.5% of XC) + XC-Functional eval. .... 0.040 sec ( 0.9% of XC) + XC-Potential eval. .... 2.263 sec ( 49.7% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.087 sec ( 0.7%) +Total Energy calculation .... 0.035 sec ( 0.3%) +Population analysis .... 0.065 sec ( 0.5%) +Orbital Transformation .... 0.165 sec ( 1.4%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.651 sec ( 5.4%) +SOSCF solution .... 0.243 sec ( 2.0%) +Finished LeanSCF after 12.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 54.2 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 12 +Number of basis functions ... 630 +Max core memory ... 4096 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... NO +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... YES +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 12 nuclei) + +Tau option for meta-GGA DFT with GIAOs ... Dobson +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.0000, 0.0000, 0.0000) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) + +Calculating integrals ... GIAO Right Hand Sides + -> RI used in SCF. Same chosen for GIAO calculation. + One-electron GIAO integrals (SHARK) ... done ( 0.1 sec) + Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 4.0 sec) + DFT XC-terms ... done ( 9.0 sec) + Extracting occupied and virtual blocks ... + Operator 0 NO= 21 NV= 609 + Transforming and RHS contribution ... done + Adding eps_i * S(B)_ai terms ... done + Projecting overlap derivatives ... done ( 0.1 sec) + Recalculating density on grid ... done ( 0.2 sec) + Calculating the xc-kernel ... done ( 0.0 sec) + Building VXC[dS/dB_ij] ... done ( 1.7 sec) + Transforming to MO basis ... done + Summing VXC[dS/dB_ij] into RHS contribs.... done + GIAO Right hand sides done ( 15.1 sec) + + +Property integrals calculated in 15.2 sec + +Maximum memory used throughout the entire PROPINT-calculation: 108.1 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -232.388839355479 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 12 +Number of basis functions ... 630 +Max core memory ... 4096 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 ... 0.000028 0.000012 0.000001 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 36 perturbations) +Nucleus-orbit perturbations ... NO ( 0 perturbations) +Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations) + +Total number of real perturbations ... 0 +Total number of imaginary perturbations ... 3 +Total number of triplet perturbations ... 0 +Total number of SOC perturbations ... 0 + +Using XC Grid ... (orca_nmr.grid_cpscf.tmp) +Recalculating density on grid ... (orca_nmr.grho_cpscf0.tmp) done +Calculating the xc-kernel ... (orca_nmr.fxc_cpscf0.tmp) done + + *************************** + * IMAGINARY PERTURBATIONS * + *************************** + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 630 +Dimension of the CPSCF-problem ... 12789 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 3 +Perturbation type ... IMAGINARY + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 5.2556e-02 ( 0.4 sec 0/ 3 done) + ITERATION 1: ||err||_max = 1.8584e-04 ( 0.4 sec 0/ 3 done) + ITERATION 2: ||err||_max = 3.9027e-06 ( 0.4 sec 3/ 3 done) + +CP-SCF equations solved in 1.3 sec +Response densities calculated in 0.0 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 67.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 12 +Number of basis functions ... 630 +Max core memory ... 4096 MB + +Electric properties: +Dipole moment ... YES +Quadrupole moment ... NO +Static polarizability (Dipole/Dipole) ... NO +Static polarizability (Dipole/Quad.) ... NO +Static polarizability (Quad./Quad.) ... NO +Static polarizability (Velocity) ... NO +Static hyperpolarizability ... NO + +Atomic electric properties: +Dipole moment ... NO +Quadrupole moment ... NO +Static polarizability ... NO + +Choice of electric origin ... Center of mass +Position of electric origin ... 0.000028 0.000012 0.000001 + +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 ... YES ( 12 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 + +SCF SOC stabilization energy ... NO +Diagonal Born-Oppenheimer correction ... NO + +------------- +DIPOLE MOMENT +------------- + +Method : SCF +Type of density : Electron Density +Multiplicity : 1 +Irrep : 0 +Energy : -232.3888393554786091 Eh +Basis : AO + X Y Z +Electronic contribution: 0.000170877 0.000064461 0.000004588 +Nuclear contribution : -0.000184360 -0.000078764 -0.000005193 + ----------------------------------------- +Total Dipole Moment : -0.000013483 -0.000014303 -0.000000606 + ----------------------------------------- +Magnitude (a.u.) : 0.000019665 +Magnitude (Debye) : 0.000049985 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.187269 0.187187 0.093614 +Rotational constants in MHz : 5614.194094 5611.718802 2806.478088 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -0.000010 0.000017 -0.000000 +x,y,z [Debye]: -0.000024 0.000044 -0.000001 + + + +Dipole moment calculation done in 0.0 sec +GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 0.4 sec) +------------------- +CHEMICAL SHIELDINGS (ppm) +------------------- + +Method : SCF +Type of density : Electron Density +Type of derivative : Magnetic Field (with GIAOs) (Direction=X) +Multiplicity : 1 +Irrep : 0 +Basis : AO + -------------- + Nucleus 0C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 263.986 4.375 0.623 + 4.391 264.788 -0.296 + 0.619 -0.298 236.998 + +Paramagnetic contribution to the shielding tensor (ppm): + -281.835 45.195 -6.076 + 45.245 -273.965 4.156 + -6.076 4.159 -69.574 + +Total shielding tensor (ppm): + -17.849 49.571 -5.452 + 49.636 -9.177 3.860 + -5.457 3.862 167.425 + + + Diagonalized sT*s matrix: + + sDSO 268.790 260.004 236.978 iso= 255.257 + sPSO -232.516 -323.500 -69.358 iso= -208.458 + --------------- --------------- --------------- + Total 36.274 -63.496 167.620 iso= 46.799 + + Orientation: + X 0.6744017 -0.7379247 -0.0254875 + Y 0.7383375 0.6742713 0.0146977 + Z 0.0063397 -0.0287305 0.9995671 + + -------------- + Nucleus 1C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 268.359 -1.827 0.826 + -1.848 260.421 -0.391 + 0.817 -0.415 237.061 + +Paramagnetic contribution to the shielding tensor (ppm): + -236.659 -19.301 -3.982 + -19.364 -319.280 3.181 + -3.973 3.198 -69.592 + +Total shielding tensor (ppm): + 31.701 -21.128 -3.156 + -21.213 -58.860 2.790 + -3.156 2.783 167.470 + + + Diagonalized sT*s matrix: + + sDSO 268.789 260.018 237.034 iso= 255.280 + sPSO -232.487 -323.600 -69.443 iso= -208.510 + --------------- --------------- --------------- + Total 36.302 -63.582 167.591 iso= 46.770 + + Orientation: + X -0.9755897 0.2181144 -0.0255125 + Y 0.2177974 0.9758842 0.0146414 + Z -0.0280908 -0.0087274 0.9995673 + + -------------- + Nucleus 2C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 260.776 -2.517 0.645 + -2.524 267.984 -0.521 + 0.662 -0.518 236.962 + +Paramagnetic contribution to the shielding tensor (ppm): + -315.162 -26.204 -5.889 + -26.190 -240.833 1.852 + -5.897 1.851 -69.546 + +Total shielding tensor (ppm): + -54.386 -28.721 -5.244 + -28.714 27.151 1.331 + -5.235 1.332 167.416 + + + Diagonalized sT*s matrix: + + sDSO 268.793 259.991 236.938 iso= 255.241 + sPSO -232.605 -323.568 -69.368 iso= -208.514 + --------------- --------------- --------------- + Total 36.188 -63.576 167.570 iso= 46.727 + + Orientation: + X -0.3011559 0.9532350 -0.0254566 + Y 0.9533281 0.3015780 0.0147039 + Z -0.0216935 0.0198403 0.9995678 + + -------------- + Nucleus 3C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 263.987 4.372 0.623 + 4.388 264.788 -0.296 + 0.618 -0.297 237.025 + +Paramagnetic contribution to the shielding tensor (ppm): + -281.811 45.240 -6.075 + 45.298 -273.935 4.156 + -6.075 4.159 -69.610 + +Total shielding tensor (ppm): + -17.824 49.612 -5.452 + 49.687 -9.146 3.860 + -5.457 3.862 167.415 + + + Diagonalized sT*s matrix: + + sDSO 268.787 260.008 237.005 iso= 255.267 + sPSO -232.440 -323.522 -69.394 iso= -208.452 + --------------- --------------- --------------- + Total 36.348 -63.514 167.610 iso= 46.815 + + Orientation: + X 0.6742817 -0.7380343 -0.0254870 + Y 0.7384471 0.6741512 0.0146973 + Z 0.0063350 -0.0287309 0.9995671 + + -------------- + Nucleus 4C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 268.361 -1.829 0.827 + -1.850 260.418 -0.391 + 0.818 -0.415 237.038 + +Paramagnetic contribution to the shielding tensor (ppm): + -236.739 -19.286 -3.986 + -19.365 -319.271 3.181 + -3.976 3.199 -69.558 + +Total shielding tensor (ppm): + 31.623 -21.115 -3.159 + -21.215 -58.853 2.790 + -3.159 2.783 167.481 + + + Diagonalized sT*s matrix: + + sDSO 268.792 260.014 237.011 iso= 255.272 + sPSO -232.567 -323.591 -69.409 iso= -208.522 + --------------- --------------- --------------- + Total 36.225 -63.577 167.602 iso= 46.750 + + Orientation: + X -0.9754997 0.2185163 -0.0255128 + Y 0.2181994 0.9757944 0.0146401 + Z -0.0280943 -0.0087145 0.9995673 + + -------------- + Nucleus 5C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 260.779 -2.516 0.645 + -2.523 267.982 -0.520 + 0.661 -0.518 236.987 + +Paramagnetic contribution to the shielding tensor (ppm): + -315.173 -26.252 -5.888 + -26.225 -240.762 1.849 + -5.896 1.848 -69.590 + +Total shielding tensor (ppm): + -54.394 -28.768 -5.243 + -28.748 27.220 1.329 + -5.235 1.330 167.397 + + + Diagonalized sT*s matrix: + + sDSO 268.791 259.995 236.963 iso= 255.249 + sPSO -232.518 -323.595 -69.413 iso= -208.509 + --------------- --------------- --------------- + Total 36.273 -63.600 167.550 iso= 46.741 + + Orientation: + X -0.3014751 0.9531341 -0.0254578 + Y 0.9532271 0.3018972 0.0147037 + Z -0.0217002 0.0198343 0.9995678 + + -------------- + Nucleus 6H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 35.649 -8.277 0.506 + -8.279 34.190 -0.411 + 0.506 -0.412 20.574 + +Paramagnetic contribution to the shielding tensor (ppm): + -10.512 10.016 -0.420 + 10.023 -8.743 0.387 + -0.420 0.387 0.186 + +Total shielding tensor (ppm): + 25.137 1.740 0.086 + 1.744 25.447 -0.025 + 0.086 -0.025 20.761 + + + Diagonalized sT*s matrix: + + sDSO 20.555 43.248 26.610 iso= 30.138 + sPSO 0.203 -19.703 0.431 iso= -6.356 + --------------- --------------- --------------- + Total 20.758 23.545 27.041 iso= 23.781 + + Orientation: + X -0.0255239 -0.7372572 -0.6751299 + Y 0.0147583 0.6749984 -0.7376716 + Z 0.9995653 -0.0287921 -0.0063479 + + -------------- + Nucleus 7H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 27.388 3.520 0.123 + 3.521 42.466 -0.231 + 0.117 -0.235 20.566 + +Paramagnetic contribution to the shielding tensor (ppm): + -0.503 -4.260 0.044 + -4.260 -18.765 0.169 + 0.050 0.173 0.218 + +Total shielding tensor (ppm): + 26.885 -0.740 0.167 + -0.739 23.702 -0.062 + 0.167 -0.061 20.784 + + + Diagonalized sT*s matrix: + + sDSO 20.560 43.250 26.611 iso= 30.140 + sPSO 0.219 -19.711 0.442 iso= -6.350 + --------------- --------------- --------------- + Total 20.779 23.538 27.053 iso= 23.790 + + Orientation: + X -0.0255493 -0.2162016 0.9760144 + Y 0.0146983 -0.9763088 -0.2158821 + Z 0.9995655 0.0088301 0.0281218 + + -------------- + Nucleus 8H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 41.729 4.777 0.469 + 4.777 28.117 0.011 + 0.470 0.014 20.575 + +Paramagnetic contribution to the shielding tensor (ppm): + -17.865 -5.784 -0.375 + -5.788 -1.372 -0.124 + -0.377 -0.128 0.212 + +Total shielding tensor (ppm): + 23.864 -1.007 0.094 + -1.011 26.745 -0.114 + 0.093 -0.114 20.787 + + + Diagonalized sT*s matrix: + + sDSO 20.564 43.247 26.611 iso= 30.140 + sPSO 0.220 -19.700 0.456 iso= -6.342 + --------------- --------------- --------------- + Total 20.783 23.547 27.066 iso= 23.799 + + Orientation: + X -0.0255366 -0.9532534 0.3010910 + Y 0.0147612 -0.3015159 -0.9533469 + Z 0.9995649 -0.0199008 0.0217708 + + -------------- + Nucleus 9H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 35.649 -8.277 0.506 + -8.280 34.191 -0.411 + 0.506 -0.412 20.578 + +Paramagnetic contribution to the shielding tensor (ppm): + -10.516 10.019 -0.420 + 10.025 -8.746 0.387 + -0.420 0.387 0.184 + +Total shielding tensor (ppm): + 25.134 1.742 0.086 + 1.746 25.444 -0.025 + 0.086 -0.025 20.763 + + + Diagonalized sT*s matrix: + + sDSO 20.559 43.249 26.610 iso= 30.139 + sPSO 0.201 -19.708 0.430 iso= -6.359 + --------------- --------------- --------------- + Total 20.760 23.541 27.040 iso= 23.780 + + Orientation: + X -0.0255241 -0.7372368 -0.6751522 + Y 0.0147584 0.6750207 -0.7376511 + Z 0.9995653 -0.0287920 -0.0063488 + + -------------- + Nucleus 10H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 27.389 3.522 0.123 + 3.523 42.466 -0.231 + 0.117 -0.235 20.564 + +Paramagnetic contribution to the shielding tensor (ppm): + -0.504 -4.262 0.044 + -4.263 -18.760 0.169 + 0.050 0.173 0.218 + +Total shielding tensor (ppm): + 26.885 -0.740 0.167 + -0.740 23.706 -0.062 + 0.167 -0.062 20.783 + + + Diagonalized sT*s matrix: + + sDSO 20.558 43.250 26.612 iso= 30.140 + sPSO 0.220 -19.708 0.442 iso= -6.348 + --------------- --------------- --------------- + Total 20.777 23.542 27.054 iso= 23.791 + + Orientation: + X -0.0255495 -0.2166012 0.9759258 + Y 0.0146979 -0.9762203 -0.2162818 + Z 0.9995655 0.0088182 0.0281255 + + -------------- + Nucleus 11H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 41.727 4.778 0.469 + 4.778 28.116 0.011 + 0.470 0.014 20.580 + +Paramagnetic contribution to the shielding tensor (ppm): + -17.867 -5.787 -0.375 + -5.790 -1.373 -0.124 + -0.377 -0.128 0.208 + +Total shielding tensor (ppm): + 23.861 -1.009 0.094 + -1.013 26.743 -0.114 + 0.093 -0.114 20.788 + + + Diagonalized sT*s matrix: + + sDSO 20.568 43.246 26.609 iso= 30.141 + sPSO 0.216 -19.704 0.456 iso= -6.344 + --------------- --------------- --------------- + Total 20.784 23.542 27.065 iso= 23.797 + + Orientation: + X -0.0255353 -0.9531575 0.3013948 + Y 0.0147614 -0.3018197 -0.9532507 + Z 0.9995649 -0.0198926 0.0217771 + + + +-------------------------------- +CHEMICAL SHIELDING SUMMARY (ppm) +-------------------------------- + + + Nucleus Element Isotropic Anisotropy + ------- ------- ------------ ------------ + 0 C 46.799 181.231 + 1 C 46.770 181.231 + 2 C 46.727 181.264 + 3 C 46.815 181.193 + 4 C 46.750 181.278 + 5 C 46.741 181.214 + 6 H 23.781 4.889 + 7 H 23.790 4.894 + 8 H 23.799 4.901 + 9 H 23.780 4.889 + 10 H 23.791 4.894 + 11 H 23.797 4.902 + + +NMR shielding tensor and spin rotation calculation done in 0.4 sec + +Maximum memory used throughout the entire PROP-calculation: 52.4 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca_nmr.bibtex that contains the list in bibtex format +You can import this file easily into all common literature databanks and citation aid programs + + +List of essential papers. We consider these as the minimum necessary citations + + 1. Neese, F. + Software update: the ORCA program system, version 6.0 + WIRES Comput. Molec. Sci. 2025 15(1), e70019 + doi.org/10.1002/wcms.7019 + +List of papers to cite with high priority. The work reported in these papers was absolutely +necessary for this run to complete. +Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers +Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. +Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited + + 1. Neese, F. + An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix + J. Comp. Chem. 2003 24(14), 1740-1747 + doi.org/10.1002/jcc.10318 + 2. Stoychev, G.L.; Auer, A.A.; Neese, F. + Automatic Generation of Auxiliary Basis Sets + J. Theo. Comp. Chem. 2017 13 , 554-562 + doi.org/10.1021/acs.jctc.6b01041 + 3. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F. + Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals + J. Chem. Theory Comput. 2018 14(2), 619-637 + doi.org/10.1021/acs.jctc.7b01006 + 4. Neese, F. + The SHARK Integral Generation and Digestion System + J. Comp. Chem. 2022 44(3), 381 + doi.org/10.1002/jcc.26942 + +List of suggested additional citations. These are papers that are important in the 'surrounding' of +of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. + + 1. Neese, F. + The ORCA program system + WIRES Comput. Molec. Sci. 2012 2(1), 73-78 + doi.org/10.1002/wcms.81 + 2. 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 + 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. + The ORCA quantum chemistry program package + J. Chem. Phys. 2020 152(22), 224108 + doi.org/10.1063/5.0004608 + 4. Neese, F. + Software update: The ORCA program system—Version 5.0 + WIRES Comput. Molec. Sci. 2022 12(1), e1606 + doi.org/10.1002/wcms.1606 + +List of optional additional citations + + 1. Neese, F. + Approximate second-order SCF convergence for spin unrestricted wavefunctions + Chem. Phys. Lett. 2000 325(1-3), 93-98 + doi.org/10.1016/s0009-2614(00)00662-x + +Timings for individual modules: + +Sum of individual times ... 34.613 sec (= 0.577 min) +Startup calculation ... 1.813 sec (= 0.030 min) 5.2 % +SCF iterations ... 13.619 sec (= 0.227 min) 39.3 % +Property integrals ... 15.875 sec (= 0.265 min) 45.9 % +SCF Response ... 2.136 sec (= 0.036 min) 6.2 % +Property calculations ... 1.170 sec (= 0.020 min) 3.4 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 35 seconds 340 msec diff --git a/Butadien/p_{0,11}/orca_opt.out b/Butadien/p_{0,11}/orca_opt.out new file mode 100644 index 0000000..4ec0cbd --- /dev/null +++ b/Butadien/p_{0,11}/orca_opt.out @@ -0,0 +1,4750 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ,####, ,#, + ## ## ## ,#' ## #' '# #' ,# # + ## ## ####### ## ,######, #####, # + '#, ,#' ## ## '#, ,#' ,# #, #, # # + '#######' ## ## '#######' #' '# '####' # # + + + + ######################################################### + # -***- # + # Department of theory and spectroscopy # + # # + # Frank Neese # + # # + # Directorship, Architecture, Infrastructure # + # SHARK, DRIVERS # + # Core code/Algorithms in most modules # + # # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ######################################################### + + + Program Version 6.1.0 - RELEASE - + (GIT: $679e74b$) + ($2025-06-10 18:02:51 +0200$) + + + With contributions from (in alphabetic order): +[Max-Planck-Institut fuer Kohlenforschung] + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Dmytro Bykov : pre 5.0 version of the SCF Hessian + Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Pauline Colinet : FMM embedding + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme + Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Ingolf Harden : AUTO-CI MPn and infrastructure + Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT + Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 + Axel Koslowski : Symmetry handling + Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) + Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Spencer Leger : CASSCF response + Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON + Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file + Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS + Petra Pikulova : Analytic Raman intensities + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Shashank Vittal Rao : ES-AILFT, MagRelax + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path + Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants + Bernardo de Souza : ESD, SOC TD-DFT + Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C + Van Anh Tran : RI-MP2 g-tensors + Willem Van den Heuvel : Paramagnetic NMR + Zikuan Wang : NOTCH, Electric field optimization + Frank Wennmohs : Technical directorship and infrastructure + Hang Xu : AUTO-CI-Response properties + +[FACCTs GmbH] + Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, + Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev + + APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, + DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, + MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, + Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR + +[Other institutions] + V. Asgeirsson : NEB + Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 + Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED + Martin Brehm : Molecular dynamics + Ronald Cardenas : ETS/NOCV + Martina Colucci : COVALED + Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets + Marvin Friede : D4 for Fr, Ra, Ac-Lr + Lars Goerigk : TD-DFT with DH, B97 family of functionals + Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF + Waldemar Hujo : DFT-NL + H. Jonsson : NEB + Holger Kruse : gCP + Marcel Mueller : wB97X-3c, vDZP basis set + Hagen Neugebauer : wr2SCAN, Native XTB + Gianluca Regni : ADLD/ADEX + Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis + Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN + +We gratefully acknowledge several colleagues who have allowed us to +interface, adapt or use parts of their codes: + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Frank Weinhold : gennbo (NPA and NBO analysis) + Simon Mueller : openCOSMO-RS + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 7.0.0 + For citations please refer to: https://libxc.gitlab.io + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED + Core in use : SapphireRapids + Copyright (c) 2011-2014, The OpenBLAS Project + + + *********************************** + * Starting time: Thu Aug 27 13:45:01 2026 + * Host name: algochem-pc1 + * Process ID: 53482 + * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,11} + *********************************** + + + +*************************************** +The coordinates will be read from file: orca.xyz +*************************************** + + +Your calculation utilizes the atom-pairwise dispersion correction +based on EEQ partial charges (D4) + + +Warning: RI is on but no J-basis has been assigned. Assigning Def2/J (nothing to worry about!) +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: def2-SVP + F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). + +----- AuxJ basis set information ----- +Your calculation utilizes the auxiliary basis: def2/J + H-Rn: F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). + Fr-Lr: K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +WARNING: Geometry Optimization + ===> : Switching off AutoStart + For restart on a previous wavefunction, please use MOREAD + +================================================================================ + INPUT FILE +================================================================================ +NAME = orca.inp +| 1> !PBE D4 DEF2-SVP OPT +| 2> +| 3> %PAL NPROCS 10 END +| 4> +| 5> * xyzfile 0 1 orca.xyz +| 6> +| 7> ****END OF INPUT**** +================================================================================ + + ***************************** + * Geometry Optimization Run * + ***************************** + +Geometry optimization settings: +Update method Update .... BFGS +Choice of coordinates CoordSys .... (2022) Redundant Internals +Initial Hessian InHess .... Almloef's Model +Max. no of cycles MaxIter .... 50 + +Convergence Tolerances: +Energy Change TolE .... 5.0000e-06 Eh +Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 4.0000e-03 bohr +RMS Displacement TolRMSD .... 2.0000e-03 bohr +Strict Convergence .... False + +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in redundant internal coordinates (2022) +Making redundant internal coordinates ... (2022 redundants) done +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +The number of degrees of freedom .... 54 + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 1,C 0) 1.3615 0.693868 + 2. B(C 2,C 1) 1.4008 0.600497 + 3. B(C 3,C 2) 1.3924 0.619308 + 4. B(C 4,C 3) 1.3596 0.698660 + 5. B(C 5,C 4) 1.3939 0.615914 + 6. B(C 5,C 0) 1.3811 0.645560 + 7. B(H 6,C 0) 1.1016 0.345064 + 8. B(H 7,C 1) 1.0793 0.374580 + 9. B(H 8,C 2) 1.0960 0.352212 + 10. B(H 9,C 3) 1.0759 0.379230 + 11. B(H 10,C 4) 1.0843 0.367776 + 12. B(H 11,C 5) 1.1000 0.347171 + 13. A(C 1,C 0,C 5) 117.8866 0.446222 + 14. A(C 1,C 0,H 6) 120.1764 0.357118 + 15. A(C 5,C 0,H 6) 121.9370 0.352774 + 16. A(C 2,C 1,H 7) 116.2771 0.353355 + 17. A(C 0,C 1,C 2) 122.2538 0.440419 + 18. A(C 0,C 1,H 7) 121.4691 0.362145 + 19. A(C 3,C 2,H 8) 121.3254 0.351523 + 20. A(C 1,C 2,H 8) 120.4865 0.349697 + 21. A(C 1,C 2,C 3) 118.1881 0.431492 + 22. A(C 4,C 3,H 9) 122.1190 0.363336 + 23. A(C 2,C 3,H 9) 117.2633 0.355951 + 24. A(C 2,C 3,C 4) 120.6177 0.443433 + 25. A(C 3,C 4,H 10) 120.9102 0.361439 + 26. A(C 3,C 4,C 5) 119.5028 0.442992 + 27. A(C 5,C 4,H 10) 119.5871 0.353775 + 28. A(C 0,C 5,C 4) 121.5511 0.436715 + 29. A(C 4,C 5,H 11) 120.0807 0.350342 + 30. A(C 0,C 5,H 11) 118.3681 0.353138 + 31. D(H 7,C 1,C 0,C 5) -179.9998 0.033859 + 32. D(H 7,C 1,C 0,H 6) 0.0000 0.033859 + 33. D(C 2,C 1,C 0,H 6) 179.9996 0.033859 + 34. D(C 2,C 1,C 0,C 5) -0.0002 0.033859 + 35. D(H 8,C 2,C 1,C 0) 179.9994 0.024861 + 36. D(C 3,C 2,C 1,C 0) 0.0002 0.024861 + 37. D(C 3,C 2,C 1,H 7) 179.9998 0.024861 + 38. D(H 8,C 2,C 1,H 7) -0.0010 0.024861 + 39. D(H 9,C 3,C 2,H 8) 0.0010 0.026536 + 40. D(H 9,C 3,C 2,C 1) -179.9998 0.026536 + 41. D(C 4,C 3,C 2,H 8) -179.9993 0.026536 + 42. D(C 4,C 3,C 2,C 1) -0.0000 0.026536 + 43. D(H 10,C 4,C 3,C 2) -179.9998 0.034368 + 44. D(C 5,C 4,C 3,H 9) 179.9996 0.034368 + 45. D(C 5,C 4,C 3,C 2) -0.0001 0.034368 + 46. D(H 10,C 4,C 3,H 9) -0.0000 0.034368 + 47. D(H 11,C 5,C 4,H 10) -0.0005 0.026229 + 48. D(C 0,C 5,C 4,H 10) 179.9998 0.026229 + 49. D(C 0,C 5,C 4,C 3) 0.0002 0.026229 + 50. D(H 11,C 5,C 0,H 6) 0.0005 0.028989 + 51. D(H 11,C 5,C 0,C 1) -179.9997 0.028989 + 52. D(H 11,C 5,C 4,C 3) 179.9998 0.026229 + 53. D(C 4,C 5,C 0,H 6) -179.9998 0.028989 + 54. D(C 4,C 5,C 0,C 1) -0.0000 0.028989 + ----------------------------------------------------------------- + +Number of atoms .... 12 +Number of degrees of freedom .... 54 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -1.034053 0.942913 -0.040226 + C 0.270566 1.331211 -0.012664 + C 1.324292 0.409114 0.027760 + C 1.011018 -0.947536 0.039707 + C -0.284423 -1.359327 0.012721 + C -1.305412 -0.411205 -0.027247 + H -1.835884 1.697643 -0.071760 + H 0.548309 2.374097 -0.020903 + H 2.364438 0.753955 0.049207 + H 1.831680 -1.642609 0.070855 + H -0.533757 -2.414488 0.021872 + H -2.356774 -0.733769 -0.049322 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.954077 1.781847 -0.076016 + 1 C 6.0000 0 12.011 0.511296 2.515624 -0.023931 + 2 C 6.0000 0 12.011 2.502549 0.773113 0.052459 + 3 C 6.0000 0 12.011 1.910547 -1.790584 0.075035 + 4 C 6.0000 0 12.011 -0.537482 -2.568756 0.024039 + 5 C 6.0000 0 12.011 -2.466871 -0.777065 -0.051489 + 6 H 1.0000 0 1.008 -3.469318 3.208080 -0.135607 + 7 H 1.0000 0 1.008 1.036154 4.486393 -0.039501 + 8 H 1.0000 0 1.008 4.468140 1.424768 0.092988 + 9 H 1.0000 0 1.008 3.461374 -3.104081 0.133897 + 10 H 1.0000 0 1.008 -1.008655 -4.562721 0.041332 + 11 H 1.0000 0 1.008 -4.453657 -1.386622 -0.093205 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.361457210422 0.00000000 0.00000000 + C 2 1 0 1.400798151148 122.25377236 0.00000000 + C 3 2 1 1.392401720907 118.18810180 0.00000000 + C 4 3 2 1.359583559903 120.61766779 0.00000000 + C 1 2 3 1.381100908423 117.88657744 0.00000000 + H 1 2 3 1.101610057424 120.17640661 179.99961085 + H 2 1 3 1.079268393017 121.46911299 180.00040315 + H 3 2 1 1.096028736122 120.48647603 179.99943088 + H 4 3 2 1.075910215342 117.26334914 180.00024509 + H 5 4 3 1.084258235052 120.91018356 180.00023512 + H 6 1 2 1.099953132986 118.36814814 180.00030423 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.572781270749 0.00000000 0.00000000 + C 2 1 0 2.647124874574 122.25377236 0.00000000 + C 3 2 1 2.631257920915 118.18810180 0.00000000 + C 4 3 2 2.569240584398 120.61766779 0.00000000 + C 1 2 3 2.609902480229 117.88657744 0.00000000 + H 1 2 3 2.081741314904 120.17640661 179.99961085 + H 2 1 3 2.039521687800 121.46911299 180.00040315 + H 3 2 1 2.071194146179 120.48647603 179.99943088 + H 4 3 2 2.033175651684 117.26334914 180.00024509 + H 5 4 3 2.048951122697 120.91018356 180.00023512 + H 6 1 2 2.078610181492 118.36814814 180.00030423 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS + -- RI-GTO INTEGRALS CHOSEN -- +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 12 +Number of basis functions ... 114 +Number of shells ... 54 +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 ... AVAILABLE + # of basis functions in Aux-J ... 360 + # of shells in Aux-J ... 120 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 54 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 1485 +Shell pairs after pre-screening ... 1467 +Total number of primitive shell pairs ... 5349 +Primitive shell pairs kept ... 4144 + la=0 lb=0: 456 shell pairs + la=1 lb=0: 534 shell pairs + la=1 lb=1: 168 shell pairs + la=2 lb=0: 180 shell pairs + la=2 lb=1: 108 shell pairs + la=2 lb=2: 21 shell pairs + +Checking whether 4 symmetric matrices of dimension 114 fit in memory +:Max Core in MB = 4096.00 + MB in use = 5.20 + MB left = 4090.80 + MB needed = 0.20 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 205.029562104311 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.903e-04 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 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 ... 55533 +Total number of batches ... 875 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4628 +Grids setup in 0.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.2 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 15.2 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... PBE + PBE kappa parameter XKappa .... 0.804000 + PBE mue parameter XMuePBE .... 0.219520 + Correlation Functional Correlation .... PBE + PBE beta parameter CBetaPBE .... 0.066725 + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 6.400000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 360 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 42 + Basis Dimension Dim .... 114 + Nuclear Repulsion ENuc .... 205.0295621043 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 50 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Making the grid ... done ( 0.0 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) + promolecular density results + # of electrons = 41.997953307 + EX = -32.448305621 + EC = -1.371690645 + EX+EC = -33.819996266 +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.1 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 7.6 MB + + + ************************************************************ + * Program running with 10 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 -231.6476434704832741 0.00e+00 1.12e-02 4.89e-02 1.19e-01 0.700 0.1 + 2 -231.7051041486624285 -5.75e-02 8.12e-03 3.06e-02 5.48e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -231.7269890313062319 -2.19e-02 3.55e-03 1.18e-02 1.94e-02 0.700 0.1 + 4 -231.7396164854173435 -1.26e-02 7.03e-03 2.64e-02 8.92e-03 0.000 0.1 + 5 -231.7675107748012806 -2.79e-02 1.22e-03 5.04e-03 4.54e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -231.7677103996794585 -2.00e-04 5.07e-04 1.72e-03 9.00e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 7 -231.7677202796955385 -9.88e-06 2.89e-04 1.05e-03 1.75e-04 0.1 + 8 -231.7677207111217967 -4.31e-07 6.08e-05 2.12e-04 1.32e-04 0.0 + 9 -231.7677209891008374 -2.78e-07 6.18e-05 2.45e-04 4.24e-05 0.0 + 10 -231.7677210041460967 -1.50e-08 1.87e-05 1.17e-04 5.40e-05 0.0 + 11 -231.7677210308506801 -2.67e-08 3.05e-05 1.24e-04 2.18e-05 0.0 + 12 -231.7677210398023249 -8.95e-09 1.11e-05 4.68e-05 1.19e-05 0.0 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -231.76772104319463 Eh -6306.72032 eV + +Components: +Nuclear Repulsion : 205.02956210431108 Eh 5579.13802 eV +Electronic Energy : -436.79728314750571 Eh -11885.85834 eV +One Electron Energy: -717.00408615309448 Eh -19510.67309 eV +Two Electron Energy: 280.20680300558877 Eh 7624.81475 eV + +Virial components: +Potential Energy : -461.27319147301415 Eh -12551.88167 eV +Kinetic Energy : 229.50547042981952 Eh 6245.16135 eV +Virial Ratio : 2.00985706619166 + +DFT components: +N(Alpha) : 21.000005204180 electrons +N(Beta) : 21.000005204180 electrons +N(Total) : 42.000010408359 electrons +E(X) : -33.077129678867 Eh +E(C) : -1.384933656631 Eh +E(XC) : -34.462063335498 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 8.9516e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.6846e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.1147e-05 Tolerance : 5.0000e-09 + Last DIIS Error ... 9.0039e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.1884e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.5090e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.897385 -269.3215 + 1 2.0000 -9.897303 -269.3193 + 2 2.0000 -9.895600 -269.2730 + 3 2.0000 -9.894913 -269.2543 + 4 2.0000 -9.893445 -269.2143 + 5 2.0000 -9.893302 -269.2104 + 6 2.0000 -0.776221 -21.1221 + 7 2.0000 -0.673976 -18.3398 + 8 2.0000 -0.664960 -18.0945 + 9 2.0000 -0.538399 -14.6506 + 10 2.0000 -0.535937 -14.5836 + 11 2.0000 -0.471902 -12.8411 + 12 2.0000 -0.401660 -10.9297 + 13 2.0000 -0.399677 -10.8758 + 14 2.0000 -0.377152 -10.2628 + 15 2.0000 -0.368029 -10.0146 + 16 2.0000 -0.333816 -9.0836 + 17 2.0000 -0.301451 -8.2029 + 18 2.0000 -0.293611 -7.9896 + 19 2.0000 -0.234494 -6.3809 + 20 2.0000 -0.226436 -6.1616 + 21 0.0000 -0.037600 -1.0231 + 22 0.0000 -0.030287 -0.8241 + 23 0.0000 0.036171 0.9842 + 24 0.0000 0.078114 2.1256 + 25 0.0000 0.080035 2.1779 + 26 0.0000 0.114304 3.1104 + 27 0.0000 0.119052 3.2396 + 28 0.0000 0.119552 3.2532 + 29 0.0000 0.141293 3.8448 + 30 0.0000 0.253158 6.8888 + 31 0.0000 0.260090 7.0774 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : 0.029905 + 1 C : 0.000758 + 2 C : 0.007997 + 3 C : 0.011784 + 4 C : 0.036390 + 5 C : -0.007546 + 6 H : -0.008058 + 7 H : -0.018673 + 8 H : -0.009424 + 9 H : -0.019702 + 10 H : -0.015305 + 11 H : -0.008126 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.160850 s : 3.160850 + pz : 0.988429 p : 2.774866 + px : 0.891092 + py : 0.895345 + dz2 : 0.002182 d : 0.034378 + dxz : 0.004507 + dyz : 0.004594 + dx2y2 : 0.010306 + dxy : 0.012788 + + 1 C s : 3.156597 s : 3.156597 + pz : 0.982672 p : 2.808674 + px : 0.954016 + py : 0.871986 + dz2 : 0.002202 d : 0.033972 + dxz : 0.006667 + dyz : 0.002243 + dx2y2 : 0.012122 + dxy : 0.010737 + + 2 C s : 3.166922 s : 3.166922 + pz : 0.988644 p : 2.792700 + px : 0.838522 + py : 0.965534 + dz2 : 0.002182 d : 0.032381 + dxz : 0.002564 + dyz : 0.005662 + dx2y2 : 0.011336 + dxy : 0.010636 + + 3 C s : 3.159386 s : 3.159386 + pz : 0.982537 p : 2.794428 + px : 0.885959 + py : 0.925932 + dz2 : 0.002183 d : 0.034402 + dxz : 0.004580 + dyz : 0.004519 + dx2y2 : 0.009987 + dxy : 0.013132 + + 4 C s : 3.157069 s : 3.157069 + pz : 0.990897 p : 2.772565 + px : 0.956420 + py : 0.825249 + dz2 : 0.002187 d : 0.033976 + dxz : 0.006449 + dyz : 0.002452 + dx2y2 : 0.012237 + dxy : 0.010651 + + 5 C s : 3.164810 s : 3.164810 + pz : 0.983232 p : 2.809495 + px : 0.869350 + py : 0.956913 + dz2 : 0.002213 d : 0.033241 + dxz : 0.002540 + dyz : 0.006208 + dx2y2 : 0.011742 + dxy : 0.010538 + + 6 H s : 0.985645 s : 0.985645 + pz : 0.004835 p : 0.022413 + px : 0.009200 + py : 0.008379 + + 7 H s : 0.995160 s : 0.995160 + pz : 0.005155 p : 0.023513 + px : 0.004694 + py : 0.013665 + + 8 H s : 0.986913 s : 0.986913 + pz : 0.005021 p : 0.022511 + px : 0.012997 + py : 0.004494 + + 9 H s : 0.996031 s : 0.996031 + pz : 0.005172 p : 0.023670 + px : 0.010045 + py : 0.008453 + + 10 H s : 0.992063 s : 0.992063 + pz : 0.005135 p : 0.023242 + px : 0.004371 + py : 0.013736 + + 11 H s : 0.985646 s : 0.985646 + pz : 0.004904 p : 0.022480 + px : 0.012993 + py : 0.004583 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.035758 + 1 C : -0.027009 + 2 C : -0.029079 + 3 C : -0.027131 + 4 C : -0.031629 + 5 C : -0.024954 + 6 H : 0.034094 + 7 H : 0.025250 + 8 H : 0.030691 + 9 H : 0.026025 + 10 H : 0.029925 + 11 H : 0.029574 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.855539 s : 2.855539 + pz : 0.969333 p : 3.086011 + px : 1.059947 + py : 1.056730 + dz2 : 0.006100 d : 0.094209 + dxz : 0.009240 + dyz : 0.009631 + dx2y2 : 0.031967 + dxy : 0.037271 + + 1 C s : 2.854554 s : 2.854554 + pz : 0.963291 p : 3.079277 + px : 1.074373 + py : 1.041612 + dz2 : 0.006063 d : 0.093178 + dxz : 0.014628 + dyz : 0.003983 + dx2y2 : 0.035407 + dxy : 0.033096 + + 2 C s : 2.866017 s : 2.866017 + pz : 0.971600 p : 3.075565 + px : 1.038062 + py : 1.065903 + dz2 : 0.005755 d : 0.087496 + dxz : 0.004648 + dyz : 0.012233 + dx2y2 : 0.032960 + dxy : 0.031901 + + 3 C s : 2.851491 s : 2.851491 + pz : 0.962256 p : 3.081043 + px : 1.059155 + py : 1.059632 + dz2 : 0.006117 d : 0.094598 + dxz : 0.009546 + dyz : 0.009481 + dx2y2 : 0.031234 + dxy : 0.038220 + + 4 C s : 2.852871 s : 2.852871 + pz : 0.971705 p : 3.085354 + px : 1.074465 + py : 1.039183 + dz2 : 0.006079 d : 0.093404 + dxz : 0.014176 + dyz : 0.004337 + dx2y2 : 0.035739 + dxy : 0.033074 + + 5 C s : 2.862036 s : 2.862036 + pz : 0.965748 p : 3.072663 + px : 1.037598 + py : 1.069317 + dz2 : 0.005864 d : 0.090255 + dxz : 0.004578 + dyz : 0.013450 + dx2y2 : 0.034613 + dxy : 0.031750 + + 6 H s : 0.900502 s : 0.900502 + pz : 0.013667 p : 0.065403 + px : 0.026750 + py : 0.024986 + + 7 H s : 0.905120 s : 0.905120 + pz : 0.015028 p : 0.069629 + px : 0.014390 + py : 0.040212 + + 8 H s : 0.902410 s : 0.902410 + pz : 0.014285 p : 0.066899 + px : 0.038323 + py : 0.014291 + + 9 H s : 0.903867 s : 0.903867 + pz : 0.015090 p : 0.070108 + px : 0.029713 + py : 0.025305 + + 10 H s : 0.901555 s : 0.901555 + pz : 0.014810 p : 0.068520 + px : 0.013455 + py : 0.040255 + + 11 H s : 0.904373 s : 0.904373 + pz : 0.013984 p : 0.066053 + px : 0.038282 + py : 0.013787 + + + + ***************************** + * 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 C 5.9701 6.0000 0.0299 3.8178 3.8178 -0.0000 + 1 C 5.9992 6.0000 0.0008 3.8780 3.8780 -0.0000 + 2 C 5.9920 6.0000 0.0080 3.8511 3.8511 -0.0000 + 3 C 5.9882 6.0000 0.0118 3.8554 3.8554 -0.0000 + 4 C 5.9636 6.0000 0.0364 3.8177 3.8177 -0.0000 + 5 C 6.0075 6.0000 -0.0075 3.8590 3.8590 -0.0000 + 6 H 1.0081 1.0000 -0.0081 0.9771 0.9771 0.0000 + 7 H 1.0187 1.0000 -0.0187 0.9770 0.9770 -0.0000 + 8 H 1.0094 1.0000 -0.0094 0.9765 0.9765 -0.0000 + 9 H 1.0197 1.0000 -0.0197 0.9773 0.9773 -0.0000 + 10 H 1.0153 1.0000 -0.0153 0.9777 0.9777 -0.0000 + 11 H 1.0081 1.0000 -0.0081 0.9774 0.9774 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.3930 B( 0-C , 5-C ) : 1.3845 B( 0-C , 6-H ) : 0.9840 +B( 1-C , 2-C ) : 1.3964 B( 1-C , 7-H ) : 0.9793 B( 2-C , 3-C ) : 1.3860 +B( 2-C , 8-H ) : 0.9802 B( 3-C , 4-C ) : 1.3907 B( 3-C , 9-H ) : 0.9845 +B( 4-C , 5-C ) : 1.3796 B( 4-C , 10-H ) : 0.9874 B( 5-C , 11-H ) : 0.9761 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 1 sec + +Total time .... 1.076 sec +Sum of individual times .... 1.020 sec ( 94.8%) + +SCF preparation .... 0.394 sec ( 36.6%) +Fock matrix formation .... 0.534 sec ( 49.6%) + Startup .... 0.002 sec ( 0.4% of F) + Split-RI-J .... 0.139 sec ( 26.1% of F) + XC integration .... 0.389 sec ( 72.9% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.104 sec ( 26.8% of XC) + Density eval. .... 0.051 sec ( 13.0% of XC) + XC-Functional eval. .... 0.023 sec ( 5.8% of XC) + XC-Potential eval. .... 0.074 sec ( 18.9% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.012 sec ( 1.1%) +Total Energy calculation .... 0.007 sec ( 0.7%) +Population analysis .... 0.006 sec ( 0.6%) +Orbital Transformation .... 0.007 sec ( 0.7%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.034 sec ( 3.1%) +SOSCF solution .... 0.027 sec ( 2.5%) +Finished LeanSCF after 1.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 7.2 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.010831845 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -231.778552888275 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 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) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.2 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000191543 0.000175850 -0.000007469 + 2 C : 0.000048390 0.000241509 -0.000002315 + 3 C : 0.000243100 0.000075193 0.000005094 + 4 C : 0.000184296 -0.000172707 0.000007238 + 5 C : -0.000051419 -0.000248580 0.000002342 + 6 C : -0.000235130 -0.000073198 -0.000004921 + 7 H : -0.000078614 0.000073174 -0.000003080 + 8 H : 0.000023647 0.000104585 -0.000000934 + 9 H : 0.000103522 0.000032981 0.000002155 + 10 H : 0.000079252 -0.000071452 0.000003071 + 11 H : -0.000022712 -0.000105605 0.000000973 + 12 H : -0.000102789 -0.000031750 -0.000002155 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Norm of the Dispersion gradient ... 0.0006719878 +RMS gradient ... 0.0001119980 +MAX gradient ... 0.0002485798 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.023789323 -0.005011899 0.000682150 + 2 C : -0.040253184 -0.012622792 -0.000834628 + 3 C : 0.006158106 -0.004813804 0.000223281 + 4 C : -0.032658217 -0.011999672 -0.000659270 + 5 C : 0.028765783 0.006965320 0.000620841 + 6 C : 0.023846670 0.013592931 0.000417933 + 7 H : 0.000858618 0.002132154 -0.000009830 + 8 H : -0.000243841 -0.016953550 0.000242733 + 9 H : -0.002326638 -0.000495814 -0.000052552 + 10 H : -0.011240158 0.015287998 -0.000510454 + 11 H : 0.002485689 0.011066155 -0.000098770 + 12 H : 0.000817851 0.002852973 -0.000021435 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000262668 0.0000356368 0.0002586103 + +Norm of the Cartesian gradient ... 0.0779117642 +RMS gradient ... 0.0129852940 +MAX gradient ... 0.0402531844 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.271 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.011 sec ( 4.2%) +RI-J Coulomb gradient .... 0.072 sec ( 26.7%) +XC gradient .... 0.153 sec ( 56.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 27.5 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 .... 12 +Number of internal coordinates .... 54 +Current Energy .... -231.778552888 Eh +Current gradient norm .... 0.077911764 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 .... 0.991467423 +Lowest eigenvalues of augmented Hessian: + -0.009695804 0.025677627 0.026469908 0.027468622 0.029162689 +Length of the computed step .... 0.131476535 +The final length of the internal step .... 0.131476535 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0178916902 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0310220555 RMS(Int)= 2.0944625102 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0103896518 0.0001000000 NO + MAX gradient 0.0435831324 0.0003000000 NO + RMS step 0.0178916902 0.0020000000 NO + MAX step 0.0615025364 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0325 Max(Angles) 1.20 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +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 1,C 0) 1.3615 -0.042671 0.0321 1.3936 + 2. B(C 2,C 1) 1.4008 -0.006357 0.0053 1.4061 + 3. B(C 3,C 2) 1.3924 -0.015627 0.0129 1.4053 + 4. B(C 4,C 3) 1.3596 -0.043583 0.0325 1.3921 + 5. B(C 5,C 4) 1.3939 -0.010729 0.0093 1.4032 + 6. B(C 5,C 0) 1.3811 -0.023594 0.0193 1.4004 + 7. B(H 6,C 0) 1.1016 0.000836 -0.0012 1.1004 + 8. B(H 7,C 1) 1.0793 -0.016446 0.0226 1.1019 + 9. B(H 8,C 2) 1.0960 -0.002365 0.0035 1.0995 + 10. B(H 9,C 3) 1.0759 -0.018465 0.0251 1.1010 + 11. B(H 10,C 4) 1.0843 -0.011342 0.0159 1.1002 + 12. B(H 11,C 5) 1.1000 -0.001618 0.0024 1.1024 + 13. A(C 1,C 0,C 5) 117.89 -0.007612 1.06 118.95 + 14. A(C 1,C 0,H 6) 120.18 0.001570 -0.18 120.00 + 15. A(C 5,C 0,H 6) 121.94 0.006042 -0.89 121.05 + 16. A(C 2,C 1,H 7) 116.28 -0.008053 1.20 117.48 + 17. A(C 0,C 1,C 2) 122.25 0.007671 -1.07 121.18 + 18. A(C 0,C 1,H 7) 121.47 0.000382 -0.13 121.34 + 19. A(C 3,C 2,H 8) 121.33 0.003422 -0.44 120.88 + 20. A(C 1,C 2,H 8) 120.49 0.002894 -0.36 120.12 + 21. A(C 1,C 2,C 3) 118.19 -0.006316 0.81 118.99 + 22. A(C 4,C 3,H 9) 122.12 0.003862 -0.59 121.53 + 23. A(C 2,C 3,H 9) 117.26 -0.005073 0.80 118.06 + 24. A(C 2,C 3,C 4) 120.62 0.001211 -0.20 120.41 + 25. A(C 3,C 4,H 10) 120.91 0.000873 -0.13 120.78 + 26. A(C 3,C 4,C 5) 119.50 -0.001474 0.23 119.73 + 27. A(C 5,C 4,H 10) 119.59 0.000601 -0.09 119.49 + 28. A(C 0,C 5,C 4) 121.55 0.006520 -0.82 120.73 + 29. A(C 4,C 5,H 11) 120.08 -0.000667 0.00 120.08 + 30. A(C 0,C 5,H 11) 118.37 -0.005854 0.82 119.19 + 31. D(H 7,C 1,C 0,C 5) -180.00 -0.000000 0.00 -180.00 + 32. D(H 7,C 1,C 0,H 6) 0.00 0.000000 -0.00 -0.00 + 33. D(C 2,C 1,C 0,H 6) 180.00 0.000002 -0.00 180.00 + 34. D(C 2,C 1,C 0,C 5) -0.00 0.000001 -0.00 -0.00 + 35. D(H 8,C 2,C 1,C 0) 180.00 0.000000 -0.00 180.00 + 36. D(C 3,C 2,C 1,C 0) 0.00 -0.000000 0.00 0.00 + 37. D(C 3,C 2,C 1,H 7) 180.00 0.000001 -0.00 180.00 + 38. D(H 8,C 2,C 1,H 7) -0.00 0.000002 -0.00 -0.00 + 39. D(H 9,C 3,C 2,H 8) 0.00 0.000001 -0.00 -0.00 + 40. D(H 9,C 3,C 2,C 1) -180.00 0.000002 -0.00 -180.00 + 41. D(C 4,C 3,C 2,H 8) -180.00 0.000000 0.00 -180.00 + 42. D(C 4,C 3,C 2,C 1) -0.00 0.000001 -0.00 -0.00 + 43. D(H 10,C 4,C 3,C 2) -180.00 0.000001 -0.00 -180.00 + 44. D(C 5,C 4,C 3,H 9) 180.00 -0.000003 0.00 180.00 + 45. D(C 5,C 4,C 3,C 2) -0.00 -0.000002 0.00 0.00 + 46. D(H 10,C 4,C 3,H 9) -0.00 -0.000000 0.00 0.00 + 47. D(H 11,C 5,C 4,H 10) -0.00 -0.000003 0.00 0.00 + 48. D(C 0,C 5,C 4,H 10) 180.00 -0.000000 0.00 180.00 + 49. D(C 0,C 5,C 4,C 3) 0.00 0.000002 -0.00 -0.00 + 50. D(H 11,C 5,C 0,H 6) 0.00 -0.000000 0.00 0.00 + 51. D(H 11,C 5,C 0,C 1) -180.00 0.000000 -0.00 -180.00 + 52. D(H 11,C 5,C 4,C 3) 180.00 -0.000000 0.00 180.00 + 53. D(C 4,C 5,C 0,H 6) -180.00 -0.000003 0.00 -180.00 + 54. D(C 4,C 5,C 0,C 1) -0.00 -0.000002 0.00 0.00 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.693 %) +Internal coordinates : 0.000 s ( 0.628 %) +B/P matrices and projection : 0.000 s ( 6.948 %) +Hessian update/contruction : 0.000 s ( 3.550 %) +Making the step : 0.000 s ( 6.580 %) +Converting the step to Cartesian: 0.000 s ( 0.996 %) +Storing new data : 0.000 s ( 0.671 %) +Checking convergence : 0.000 s ( 0.476 %) +Final printing : 0.004 s (79.459 %) +Total time : 0.005 s + +Time for energy+gradient : 4.143 s +Time for complete geometry iter : 4.823 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -1.042623 0.947959 -0.040531 + C 0.289393 1.356568 -0.012568 + C 1.337475 0.420069 0.027942 + C 1.026391 -0.950353 0.040153 + C -0.299977 -1.372268 0.012539 + C -1.331758 -0.422165 -0.027779 + H -1.847506 1.697604 -0.072040 + H 0.561669 2.424280 -0.021292 + H 2.382286 0.761793 0.049544 + H 1.858953 -1.670150 0.071936 + H -0.550237 -2.443543 0.021887 + H -2.384066 -0.749797 -0.049791 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.970271 1.791383 -0.076592 + 1 C 6.0000 0 12.011 0.546873 2.563542 -0.023751 + 2 C 6.0000 0 12.011 2.527462 0.793816 0.052803 + 3 C 6.0000 0 12.011 1.939599 -1.795907 0.075877 + 4 C 6.0000 0 12.011 -0.566875 -2.593210 0.023695 + 5 C 6.0000 0 12.011 -2.516657 -0.797777 -0.052494 + 6 H 1.0000 0 1.008 -3.491281 3.208007 -0.136137 + 7 H 1.0000 0 1.008 1.061400 4.581225 -0.040235 + 8 H 1.0000 0 1.008 4.501869 1.439581 0.093624 + 9 H 1.0000 0 1.008 3.512911 -3.156126 0.135940 + 10 H 1.0000 0 1.008 -1.039798 -4.617626 0.041361 + 11 H 1.0000 0 1.008 -4.505232 -1.416911 -0.094091 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.393559415381 0.00000000 0.00000000 + C 2 1 0 1.406110785829 121.18154922 0.00000000 + C 3 2 1 1.405339884397 118.99458387 0.00000000 + C 4 3 2 1.392130764476 120.41573429 0.00000000 + C 1 2 3 1.400358145417 118.95043477 0.00000000 + H 1 2 3 1.100362812707 119.99899223 179.99709026 + H 2 1 3 1.101916359888 121.34114385 180.00249011 + H 3 2 1 1.099486977911 120.12413491 179.99884888 + H 4 3 2 1.101034028830 118.05835600 179.99755632 + H 5 4 3 1.100157882561 120.77558887 179.99902202 + H 6 1 2 1.102352229286 119.19030198 179.99956566 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.633445646418 0.00000000 0.00000000 + C 2 1 0 2.657164299170 121.18154922 0.00000000 + C 3 2 1 2.655707506587 118.99458387 0.00000000 + C 4 3 2 2.630745887467 120.41573429 0.00000000 + C 1 2 3 2.646293384245 118.95043477 0.00000000 + H 1 2 3 2.079384363968 119.99899223 179.99709026 + H 2 1 3 2.082320142675 121.34114385 180.00249011 + H 3 2 1 2.077729276064 120.12413491 179.99884888 + H 4 3 2 2.080652778617 118.05835600 179.99755632 + H 5 4 3 2.078997102116 120.77558887 179.99902202 + H 6 1 2 2.083143816469 119.19030198 179.99956566 + + + + ************************************************************ + * Program running with 10 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 ... 12 +Number of basis functions ... 114 +Number of shells ... 54 +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 ... AVAILABLE + # of basis functions in Aux-J ... 360 + # of shells in Aux-J ... 120 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 54 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 1485 +Shell pairs after pre-screening ... 1467 +Total number of primitive shell pairs ... 5349 +Primitive shell pairs kept ... 4140 + la=0 lb=0: 456 shell pairs + la=1 lb=0: 534 shell pairs + la=1 lb=1: 168 shell pairs + la=2 lb=0: 180 shell pairs + la=2 lb=1: 108 shell pairs + la=2 lb=2: 21 shell pairs + +Checking whether 4 symmetric matrices of dimension 114 fit in memory +:Max Core in MB = 4096.00 + MB in use = 5.31 + MB left = 4090.69 + MB needed = 0.20 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 202.375906339608 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.269e-04 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 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 ... 55572 +Total number of batches ... 874 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4631 +Grids setup in 0.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.2 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 15.3 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 7.7 MB + + + ************************************************************ + * Program running with 10 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 -231.7726018063643778 0.00e+00 2.58e-03 1.40e-02 9.32e-03 0.700 0.1 + 2 -231.7729002761715265 -2.98e-04 2.18e-03 1.20e-02 6.09e-03 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -231.7730918583559401 -1.92e-04 1.58e-03 8.73e-03 3.65e-03 0.700 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 4 -231.7732203128002766 -1.28e-04 3.82e-03 2.09e-02 2.75e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 5 -231.7735156207183422 -2.95e-04 2.94e-04 1.29e-03 3.31e-04 0.1 + 6 -231.7735123520573097 3.27e-06 1.56e-04 7.29e-04 5.08e-04 0.1 + 7 -231.7735176833411970 -5.33e-06 6.54e-05 4.02e-04 6.02e-05 0.1 + 8 -231.7735173485496603 3.35e-07 4.47e-05 2.32e-04 1.29e-04 0.1 + 9 -231.7735177790656280 -4.31e-07 1.80e-05 1.18e-04 2.08e-05 0.1 + 10 -231.7735177479387971 3.11e-08 1.22e-05 7.43e-05 4.18e-05 0.0 + 11 -231.7735177887320219 -4.08e-08 7.78e-07 3.49e-06 7.81e-07 0.0 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -231.77351778503038 Eh -6306.87805 eV + +Components: +Nuclear Repulsion : 202.37590633960838 Eh 5506.92838 eV +Electronic Energy : -434.14942412463876 Eh -11813.80643 eV +One Electron Energy: -711.77859221305846 Eh -19368.48017 eV +Two Electron Energy: 277.62916808841970 Eh 7554.67374 eV + +Virial components: +Potential Energy : -460.91589602202913 Eh -12542.15916 eV +Kinetic Energy : 229.14237823699875 Eh 6235.28111 eV +Virial Ratio : 2.01148255319804 + +DFT components: +N(Alpha) : 20.999999986960 electrons +N(Beta) : 20.999999986960 electrons +N(Total) : 41.999999973921 electrons +E(X) : -32.994773915450 Eh +E(C) : -1.379606201361 Eh +E(XC) : -34.374380116810 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 4.0793e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.4917e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 7.7846e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.7516e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 7.8105e-07 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.0510e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 7.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.010741281 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -231.784259065960 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 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) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.2 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000193989 0.000176669 -0.000007545 + 2 C : 0.000054006 0.000251125 -0.000002315 + 3 C : 0.000249010 0.000078352 0.000005199 + 4 C : 0.000190702 -0.000175724 0.000007447 + 5 C : -0.000055628 -0.000254028 0.000002317 + 6 C : -0.000245655 -0.000077626 -0.000005126 + 7 H : -0.000078783 0.000072535 -0.000003075 + 8 H : 0.000024039 0.000104129 -0.000000917 + 9 H : 0.000102173 0.000032687 0.000002125 + 10 H : 0.000079450 -0.000071396 0.000003075 + 11 H : -0.000023369 -0.000104734 0.000000944 + 12 H : -0.000101955 -0.000031988 -0.000002131 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Norm of the Dispersion gradient ... 0.0006878650 +RMS gradient ... 0.0001146442 +MAX gradient ... 0.0002540282 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.002350658 0.000840086 0.000048584 + 2 C : -0.015017724 -0.007608247 -0.000266163 + 3 C : 0.008049939 0.001435652 0.000180675 + 4 C : -0.014846659 -0.003447131 -0.000329496 + 5 C : 0.008237116 0.002254304 0.000172487 + 6 C : 0.007420926 0.001995967 0.000163355 + 7 H : 0.000829021 0.000803867 0.000010591 + 8 H : 0.003315614 -0.000910615 0.000098793 + 9 H : -0.000537986 0.000427956 -0.000020798 + 10 H : 0.001794020 0.002705834 0.000004889 + 11 H : -0.000724587 0.000588832 -0.000027882 + 12 H : -0.000870339 0.000913496 -0.000035035 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000291024 0.0000343125 0.0002801595 + +Norm of the Cartesian gradient ... 0.0273444491 +RMS gradient ... 0.0045574082 +MAX gradient ... 0.0150177237 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.273 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.010 sec ( 3.6%) +RI-J Coulomb gradient .... 0.071 sec ( 26.0%) +XC gradient .... 0.153 sec ( 56.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 27.5 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 .... 12 +Number of internal coordinates .... 54 +Current Energy .... -231.784259066 Eh +Current gradient norm .... 0.027344449 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 .... 0.998894325 +Lowest eigenvalues of augmented Hessian: + -0.000810939 0.025677627 0.026469908 0.027468622 0.029162689 +Length of the computed step .... 0.047064039 +The final length of the internal step .... 0.047064039 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0064046046 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0083197759 RMS(Int)= 0.0064035913 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000406368 +Previously predicted energy change .... -0.004931703 +Actually observed energy change .... -0.005706178 +Ratio of predicted to observed change .... 1.157039964 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0057061777 0.0000050000 NO + RMS gradient 0.0024268853 0.0001000000 NO + MAX gradient 0.0095881458 0.0003000000 NO + RMS step 0.0064046046 0.0020000000 NO + MAX step 0.0190426200 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0101 Max(Angles) 1.09 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +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 1,C 0) 1.3936 -0.009067 0.0096 1.4032 + 2. B(C 2,C 1) 1.4061 0.000206 -0.0002 1.4060 + 3. B(C 3,C 2) 1.4053 -0.001035 0.0014 1.4068 + 4. B(C 4,C 3) 1.3921 -0.009588 0.0101 1.4022 + 5. B(C 5,C 4) 1.4032 -0.001363 0.0018 1.4050 + 6. B(C 5,C 0) 1.4004 -0.004014 0.0048 1.4052 + 7. B(H 6,C 0) 1.1004 -0.000059 0.0001 1.1004 + 8. B(H 7,C 1) 1.1019 -0.000064 0.0008 1.1027 + 9. B(H 8,C 2) 1.0995 -0.000379 0.0008 1.1003 + 10. B(H 9,C 3) 1.1010 -0.000412 0.0015 1.1025 + 11. B(H 10,C 4) 1.1002 -0.000409 0.0012 1.1014 + 12. B(H 11,C 5) 1.1024 0.000560 -0.0010 1.1014 + 13. A(C 1,C 0,C 5) 118.95 -0.003209 0.60 119.55 + 14. A(C 1,C 0,H 6) 120.00 0.000398 -0.05 119.95 + 15. A(C 5,C 0,H 6) 121.05 0.002811 -0.55 120.50 + 16. A(C 2,C 1,H 7) 117.48 -0.005488 1.09 118.57 + 17. A(C 0,C 1,C 2) 121.18 0.003799 -0.71 120.48 + 18. A(C 0,C 1,H 7) 121.34 0.001689 -0.38 120.96 + 19. A(C 3,C 2,H 8) 120.88 0.002351 -0.43 120.46 + 20. A(C 1,C 2,H 8) 120.12 0.001174 -0.19 119.94 + 21. A(C 1,C 2,C 3) 118.99 -0.003524 0.61 119.61 + 22. A(C 4,C 3,H 9) 121.53 0.002706 -0.56 120.97 + 23. A(C 2,C 3,H 9) 118.06 -0.003979 0.80 118.86 + 24. A(C 2,C 3,C 4) 120.42 0.001273 -0.24 120.17 + 25. A(C 3,C 4,H 10) 120.78 0.001268 -0.25 120.52 + 26. A(C 3,C 4,C 5) 119.73 -0.000774 0.15 119.89 + 27. A(C 5,C 4,H 10) 119.49 -0.000494 0.10 119.59 + 28. A(C 0,C 5,C 4) 120.73 0.002436 -0.42 120.31 + 29. A(C 4,C 5,H 11) 120.08 -0.000032 -0.04 120.04 + 30. A(C 0,C 5,H 11) 119.19 -0.002404 0.46 119.65 + 31. D(H 7,C 1,C 0,C 5) -180.00 -0.000000 0.00 -180.00 + 32. D(H 7,C 1,C 0,H 6) -0.00 0.000000 0.00 -0.00 + 33. D(C 2,C 1,C 0,H 6) 180.00 0.000001 -0.00 179.99 + 34. D(C 2,C 1,C 0,C 5) -0.00 0.000001 -0.00 -0.00 + 35. D(H 8,C 2,C 1,C 0) 180.00 -0.000000 0.00 180.00 + 36. D(C 3,C 2,C 1,C 0) 0.00 -0.000001 0.00 0.00 + 37. D(C 3,C 2,C 1,H 7) 180.00 0.000000 -0.00 180.00 + 38. D(H 8,C 2,C 1,H 7) -0.00 0.000001 -0.00 -0.01 + 39. D(H 9,C 3,C 2,H 8) -0.00 0.000000 -0.00 -0.00 + 40. D(H 9,C 3,C 2,C 1) 180.00 0.000001 -0.00 180.00 + 41. D(C 4,C 3,C 2,H 8) -180.00 0.000000 -0.00 -180.00 + 42. D(C 4,C 3,C 2,C 1) -0.00 0.000001 -0.00 -0.00 + 43. D(H 10,C 4,C 3,C 2) 180.00 0.000000 -0.00 180.00 + 44. D(C 5,C 4,C 3,H 9) -180.00 -0.000001 0.00 -179.99 + 45. D(C 5,C 4,C 3,C 2) 0.00 -0.000001 0.00 0.00 + 46. D(H 10,C 4,C 3,H 9) 0.00 -0.000000 0.00 0.00 + 47. D(H 11,C 5,C 4,H 10) 0.00 -0.000001 0.00 0.01 + 48. D(C 0,C 5,C 4,H 10) -180.00 -0.000000 0.00 -180.00 + 49. D(C 0,C 5,C 4,C 3) -0.00 0.000000 -0.00 -0.00 + 50. D(H 11,C 5,C 0,H 6) 0.00 -0.000000 0.00 0.00 + 51. D(H 11,C 5,C 0,C 1) 180.00 -0.000000 0.00 180.00 + 52. D(H 11,C 5,C 4,C 3) -180.00 -0.000000 0.00 -180.00 + 53. D(C 4,C 5,C 0,H 6) -180.00 -0.000001 0.00 -179.99 + 54. D(C 4,C 5,C 0,C 1) 0.00 -0.000001 0.00 0.00 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.435 %) +Internal coordinates : 0.000 s ( 0.395 %) +B/P matrices and projection : 0.002 s (31.365 %) +Hessian update/contruction : 0.000 s ( 3.358 %) +Making the step : 0.000 s ( 3.575 %) +Converting the step to Cartesian: 0.000 s ( 0.474 %) +Storing new data : 0.000 s ( 0.375 %) +Checking convergence : 0.000 s ( 0.375 %) +Final printing : 0.003 s (59.648 %) +Total time : 0.005 s + +Time for energy+gradient : 3.917 s +Time for complete geometry iter : 4.611 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -1.041030 0.948557 -0.040504 + C 0.298150 1.366618 -0.012509 + C 1.339226 0.422543 0.027961 + C 1.032459 -0.950312 0.040314 + C -0.303874 -1.374130 0.012478 + C -1.338714 -0.424644 -0.027926 + H -1.849074 1.694906 -0.072029 + H 0.558151 2.438190 -0.021592 + H 2.386185 0.760258 0.049675 + H 1.858404 -1.679905 0.072052 + H -0.550631 -2.447447 0.021931 + H -2.389250 -0.754636 -0.049851 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.967262 1.792513 -0.076542 + 1 C 6.0000 0 12.011 0.563422 2.582533 -0.023639 + 2 C 6.0000 0 12.011 2.530770 0.798491 0.052839 + 3 C 6.0000 0 12.011 1.951064 -1.795829 0.076182 + 4 C 6.0000 0 12.011 -0.574239 -2.596729 0.023580 + 5 C 6.0000 0 12.011 -2.529803 -0.802460 -0.052773 + 6 H 1.0000 0 1.008 -3.494244 3.202908 -0.136114 + 7 H 1.0000 0 1.008 1.054752 4.607511 -0.040802 + 8 H 1.0000 0 1.008 4.509236 1.436680 0.093872 + 9 H 1.0000 0 1.008 3.511874 -3.174560 0.136159 + 10 H 1.0000 0 1.008 -1.040542 -4.625005 0.041444 + 11 H 1.0000 0 1.008 -4.515029 -1.426056 -0.094205 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.403196932982 0.00000000 0.00000000 + C 2 1 0 1.405970486473 120.47781447 0.00000000 + C 3 2 1 1.406765899509 119.60854179 0.00000000 + C 4 3 2 1.402205776014 120.17293313 0.00000000 + C 5 4 3 1.405008817185 119.88423086 0.00000000 + H 1 2 3 1.100438638856 119.95347792 179.99472760 + H 2 1 3 1.102701228344 120.95655164 180.00497789 + H 3 2 1 1.100294019662 119.93690381 179.99927830 + H 4 3 2 1.102496584271 118.86184840 179.99502931 + H 5 4 3 1.101358109618 120.52455331 179.99836340 + H 6 5 4 1.101363633518 120.04219398 180.00027057 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.651657915294 0.00000000 0.00000000 + C 2 1 0 2.656899171809 120.47781447 0.00000000 + C 3 2 1 2.658402284611 119.60854179 0.00000000 + C 4 3 2 2.649784900069 120.17293313 0.00000000 + C 5 4 3 2.655081880225 119.88423086 0.00000000 + H 1 2 3 2.079527654623 119.95347792 179.99472760 + H 2 1 3 2.083803329108 120.95655164 180.00497789 + H 3 2 1 2.079254363953 119.93690381 179.99927830 + H 4 3 2 2.083416607856 118.86184840 179.99502931 + H 5 4 3 2.081265202551 120.52455331 179.99836340 + H 6 5 4 2.081275641209 120.04219398 180.00027057 + + + + ************************************************************ + * Program running with 10 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 ... 12 +Number of basis functions ... 114 +Number of shells ... 54 +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 ... AVAILABLE + # of basis functions in Aux-J ... 360 + # of shells in Aux-J ... 120 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 54 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 1485 +Shell pairs after pre-screening ... 1467 +Total number of primitive shell pairs ... 5349 +Primitive shell pairs kept ... 4139 + la=0 lb=0: 456 shell pairs + la=1 lb=0: 534 shell pairs + la=1 lb=1: 168 shell pairs + la=2 lb=0: 180 shell pairs + la=2 lb=1: 108 shell pairs + la=2 lb=2: 21 shell pairs + +Checking whether 4 symmetric matrices of dimension 114 fit in memory +:Max Core in MB = 4096.00 + MB in use = 5.31 + MB left = 4090.69 + MB needed = 0.20 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 201.791346092880 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.366e-04 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 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 ... 55596 +Total number of batches ... 874 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4633 +Grids setup in 0.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.2 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 15.3 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 7.7 MB + + + ************************************************************ + * Program running with 10 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 -231.7739495507466927 0.00e+00 2.25e-03 1.14e-02 3.82e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 2 -231.7740407039764250 -9.12e-05 6.36e-04 3.18e-03 6.70e-04 0.0 + 3 -231.7740292365209029 1.15e-05 3.29e-04 1.84e-03 1.01e-03 0.0 + 4 -231.7740512221021731 -2.20e-05 1.99e-04 7.80e-04 2.80e-04 0.0 + 5 -231.7740484925361670 2.73e-06 1.26e-04 7.14e-04 4.52e-04 0.0 + 6 -231.7740522144879378 -3.72e-06 4.16e-05 2.80e-04 5.46e-05 0.0 + 7 -231.7740521201442903 9.43e-08 2.63e-05 1.66e-04 7.39e-05 0.0 + 8 -231.7740522711058020 -1.51e-07 2.26e-06 8.78e-06 1.76e-06 0.0 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -231.77405227164314 Eh -6306.89260 eV + +Components: +Nuclear Repulsion : 201.79134609288002 Eh 5491.02169 eV +Electronic Energy : -433.56539836452316 Eh -11797.91428 eV +One Electron Energy: -710.62392363277809 Eh -19337.06004 eV +Two Electron Energy: 277.05852526825493 Eh 7539.14576 eV + +Virial components: +Potential Energy : -460.84725027810725 Eh -12540.29122 eV +Kinetic Energy : 229.07319800646411 Eh 6233.39862 eV +Virial Ratio : 2.01179035473675 + +DFT components: +N(Alpha) : 20.999998928977 electrons +N(Beta) : 20.999998928977 electrons +N(Total) : 41.999997857955 electrons +E(X) : -32.979383061444 Eh +E(C) : -1.378497716220 Eh +E(XC) : -34.357880777664 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.5096e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 8.7780e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.2555e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.2813e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.7594e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 8.1278e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 0 sec +Finished LeanSCF after 0.8 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 7.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.010721238 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -231.784773510080 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 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) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.1 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000193802 0.000176680 -0.000007541 + 2 C : 0.000055889 0.000254164 -0.000002313 + 3 C : 0.000249763 0.000078922 0.000005212 + 4 C : 0.000192392 -0.000176415 0.000007501 + 5 C : -0.000056638 -0.000255305 0.000002311 + 6 C : -0.000248443 -0.000078756 -0.000005181 + 7 H : -0.000078853 0.000072325 -0.000003073 + 8 H : 0.000023832 0.000104112 -0.000000923 + 9 H : 0.000101802 0.000032459 0.000002119 + 10 H : 0.000079279 -0.000071627 0.000003074 + 11 H : -0.000023429 -0.000104426 0.000000938 + 12 H : -0.000101792 -0.000032134 -0.000002125 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Norm of the Dispersion gradient ... 0.0006915948 +RMS gradient ... 0.0001152658 +MAX gradient ... 0.0002553045 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.001595422 0.001187151 -0.000056354 + 2 C : -0.004919242 -0.002107339 -0.000093085 + 3 C : 0.004977150 0.001704787 0.000100842 + 4 C : -0.005228472 -0.001952038 -0.000106126 + 5 C : 0.001946449 -0.000133761 0.000050426 + 6 C : 0.001398593 -0.000909142 0.000049453 + 7 H : 0.000521674 0.000302175 0.000011201 + 8 H : 0.002378263 0.000314365 0.000057672 + 9 H : -0.000305567 0.000396632 -0.000014567 + 10 H : 0.001930375 0.000951706 0.000032878 + 11 H : -0.000820347 -0.000143328 -0.000020273 + 12 H : -0.000283453 0.000388793 -0.000012067 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000309044 0.0000344222 0.0002770837 + +Norm of the Cartesian gradient ... 0.0104870942 +RMS gradient ... 0.0017478490 +MAX gradient ... 0.0052284720 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.279 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.015 sec ( 5.4%) +RI-J Coulomb gradient .... 0.083 sec ( 29.6%) +XC gradient .... 0.149 sec ( 53.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 27.5 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 .... 12 +Number of internal coordinates .... 54 +Current Energy .... -231.784773510 Eh +Current gradient norm .... 0.010487094 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 .... 0.999594205 +Lowest eigenvalues of augmented Hessian: + -0.000171541 0.025677627 0.026469907 0.027468622 0.029162687 +Length of the computed step .... 0.028497076 +The final length of the internal step .... 0.028497076 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0038779608 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0047666684 RMS(Int)= 0.0038783929 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000085840 +Previously predicted energy change .... -0.000406368 +Actually observed energy change .... -0.000514444 +Ratio of predicted to observed change .... 1.265956674 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0005144441 0.0000050000 NO + RMS gradient 0.0008511950 0.0001000000 NO + MAX gradient 0.0031084250 0.0003000000 NO + RMS step 0.0038779608 0.0020000000 NO + MAX step 0.0146771680 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0030 Max(Angles) 0.84 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +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 1,C 0) 1.4032 -0.000459 0.0025 1.4057 + 2. B(C 2,C 1) 1.4060 0.000824 -0.0009 1.4051 + 3. B(C 3,C 2) 1.4068 0.001375 -0.0011 1.4056 + 4. B(C 4,C 3) 1.4022 -0.000861 0.0030 1.4052 + 5. B(C 5,C 4) 1.4050 0.000476 -0.0001 1.4049 + 6. B(C 5,C 0) 1.4052 0.000620 0.0004 1.4056 + 7. B(H 6,C 0) 1.1004 -0.000178 0.0004 1.1008 + 8. B(H 7,C 1) 1.1027 0.000866 -0.0010 1.1017 + 9. B(H 8,C 2) 1.1003 -0.000169 0.0005 1.1008 + 10. B(H 9,C 3) 1.1025 0.000817 -0.0008 1.1017 + 11. B(H 10,C 4) 1.1014 0.000323 -0.0001 1.1013 + 12. B(H 11,C 5) 1.1014 0.000154 -0.0004 1.1010 + 13. A(C 1,C 0,C 5) 119.55 -0.001222 0.34 119.89 + 14. A(C 1,C 0,H 6) 119.95 0.000005 0.01 119.96 + 15. A(C 5,C 0,H 6) 120.50 0.001218 -0.35 120.15 + 16. A(C 2,C 1,H 7) 118.57 -0.003108 0.84 119.41 + 17. A(C 0,C 1,C 2) 120.48 0.001538 -0.42 120.06 + 18. A(C 0,C 1,H 7) 120.96 0.001571 -0.42 120.54 + 19. A(C 3,C 2,H 8) 120.45 0.001224 -0.32 120.14 + 20. A(C 1,C 2,H 8) 119.94 0.000260 -0.07 119.87 + 21. A(C 1,C 2,C 3) 119.61 -0.001484 0.38 119.99 + 22. A(C 4,C 3,H 9) 120.97 0.001705 -0.47 120.49 + 23. A(C 2,C 3,H 9) 118.86 -0.002428 0.65 119.51 + 24. A(C 2,C 3,C 4) 120.17 0.000722 -0.18 119.99 + 25. A(C 3,C 4,H 10) 120.52 0.000970 -0.25 120.28 + 26. A(C 3,C 4,C 5) 119.88 -0.000327 0.09 119.98 + 27. A(C 5,C 4,H 10) 119.59 -0.000643 0.15 119.75 + 28. A(C 0,C 5,C 4) 120.31 0.000773 -0.21 120.09 + 29. A(C 4,C 5,H 11) 120.04 0.000096 -0.04 120.00 + 30. A(C 0,C 5,H 11) 119.65 -0.000869 0.26 119.91 + 31. D(H 7,C 1,C 0,C 5) -180.00 0.000000 0.00 -180.00 + 32. D(H 7,C 1,C 0,H 6) -0.00 0.000000 -0.00 -0.00 + 33. D(C 2,C 1,C 0,H 6) 179.99 0.000000 -0.00 179.99 + 34. D(C 2,C 1,C 0,C 5) -0.00 0.000000 -0.00 -0.00 + 35. D(H 8,C 2,C 1,C 0) 180.00 -0.000000 0.00 180.00 + 36. D(C 3,C 2,C 1,C 0) 0.00 -0.000000 0.00 0.00 + 37. D(C 3,C 2,C 1,H 7) 180.00 0.000000 0.00 180.00 + 38. D(H 8,C 2,C 1,H 7) -0.01 0.000000 -0.00 -0.01 + 39. D(H 9,C 3,C 2,H 8) -0.00 0.000000 -0.00 -0.00 + 40. D(H 9,C 3,C 2,C 1) 180.00 0.000000 -0.00 179.99 + 41. D(C 4,C 3,C 2,H 8) -180.00 0.000000 -0.00 -180.00 + 42. D(C 4,C 3,C 2,C 1) -0.00 0.000000 -0.00 -0.00 + 43. D(H 10,C 4,C 3,C 2) 180.00 -0.000000 -0.00 180.00 + 44. D(C 5,C 4,C 3,H 9) -179.99 -0.000000 0.00 -179.99 + 45. D(C 5,C 4,C 3,C 2) 0.00 -0.000000 0.00 0.00 + 46. D(H 10,C 4,C 3,H 9) 0.00 -0.000000 0.00 0.00 + 47. D(H 11,C 5,C 4,H 10) 0.01 -0.000000 0.00 0.01 + 48. D(C 0,C 5,C 4,H 10) -180.00 -0.000000 0.00 -180.00 + 49. D(C 0,C 5,C 4,C 3) -0.00 -0.000000 0.00 -0.00 + 50. D(H 11,C 5,C 0,H 6) 0.00 -0.000000 0.00 0.00 + 51. D(H 11,C 5,C 0,C 1) 180.00 0.000000 -0.00 180.00 + 52. D(H 11,C 5,C 4,C 3) -180.00 -0.000000 0.00 -180.00 + 53. D(C 4,C 5,C 0,H 6) -179.99 -0.000000 0.00 -179.99 + 54. D(C 4,C 5,C 0,C 1) 0.00 0.000000 0.00 0.00 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.462 %) +Internal coordinates : 0.000 s ( 0.396 %) +B/P matrices and projection : 0.000 s ( 5.347 %) +Hessian update/contruction : 0.000 s ( 3.300 %) +Making the step : 0.000 s ( 4.246 %) +Converting the step to Cartesian: 0.000 s ( 0.550 %) +Storing new data : 0.000 s ( 0.396 %) +Checking convergence : 0.000 s ( 0.374 %) +Final printing : 0.004 s (84.928 %) +Total time : 0.005 s + +Time for energy+gradient : 3.781 s +Time for complete geometry iter : 4.437 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -1.037970 0.948337 -0.040426 + C 0.302430 1.370967 -0.012470 + C 1.338585 0.422842 0.027946 + C 1.035067 -0.949575 0.040371 + C -0.304535 -1.373071 0.012448 + C -1.339974 -0.424348 -0.027962 + H -1.848495 1.692517 -0.071977 + H 0.551278 2.444114 -0.021858 + H 2.387174 0.757233 0.049751 + H 1.853728 -1.686175 0.072019 + H -0.547629 -2.447119 0.021999 + H -2.389659 -0.755725 -0.049842 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.961478 1.792098 -0.076395 + 1 C 6.0000 0 12.011 0.571510 2.590751 -0.023565 + 2 C 6.0000 0 12.011 2.529559 0.799056 0.052810 + 3 C 6.0000 0 12.011 1.955993 -1.794436 0.076291 + 4 C 6.0000 0 12.011 -0.575488 -2.594728 0.023523 + 5 C 6.0000 0 12.011 -2.532183 -0.801901 -0.052840 + 6 H 1.0000 0 1.008 -3.493149 3.198395 -0.136016 + 7 H 1.0000 0 1.008 1.041764 4.618707 -0.041306 + 8 H 1.0000 0 1.008 4.511106 1.430964 0.094016 + 9 H 1.0000 0 1.008 3.503039 -3.186410 0.136096 + 10 H 1.0000 0 1.008 -1.034870 -4.624384 0.041572 + 11 H 1.0000 0 1.008 -4.515801 -1.428113 -0.094187 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.405726759932 0.00000000 0.00000000 + C 2 1 0 1.405058829291 120.05769319 0.00000000 + C 3 2 1 1.405633574300 119.99108739 0.00000000 + C 4 3 2 1.405227062431 119.99471922 0.00000000 + C 5 4 3 1.404934887843 119.97644785 0.00000000 + H 1 2 3 1.100795345159 119.96103153 179.99386751 + H 2 1 3 1.101662321038 120.53625838 180.00572601 + H 3 2 1 1.100832894243 119.87049677 179.99944949 + H 4 3 2 1.101720482000 119.51120382 179.99396559 + H 5 4 3 1.101255665076 120.27745371 179.99812468 + H 6 5 4 1.100967037296 119.99956949 180.00043954 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.656438595395 0.00000000 0.00000000 + C 2 1 0 2.655176389408 120.05769319 0.00000000 + C 3 2 1 2.656262500073 119.99108739 0.00000000 + C 4 3 2 2.655494303969 119.99471922 0.00000000 + C 5 4 3 2.654942174015 119.97644785 0.00000000 + H 1 2 3 2.080201731846 119.96103153 179.99386751 + H 2 1 3 2.081840078823 120.53625838 180.00572601 + H 3 2 1 2.080272689331 119.87049677 179.99944949 + H 4 3 2 2.081949987112 119.51120382 179.99396559 + H 5 4 3 2.081071610423 120.27745371 179.99812468 + H 6 5 4 2.080526182965 119.99956949 180.00043954 + + + + ************************************************************ + * Program running with 10 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 ... 12 +Number of basis functions ... 114 +Number of shells ... 54 +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 ... AVAILABLE + # of basis functions in Aux-J ... 360 + # of shells in Aux-J ... 120 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 54 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 1485 +Shell pairs after pre-screening ... 1467 +Total number of primitive shell pairs ... 5349 +Primitive shell pairs kept ... 4140 + la=0 lb=0: 456 shell pairs + la=1 lb=0: 534 shell pairs + la=1 lb=1: 168 shell pairs + la=2 lb=0: 180 shell pairs + la=2 lb=1: 108 shell pairs + la=2 lb=2: 21 shell pairs + +Checking whether 4 symmetric matrices of dimension 114 fit in memory +:Max Core in MB = 4096.00 + MB in use = 5.31 + MB left = 4090.69 + MB needed = 0.20 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 201.718265236202 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.379e-04 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 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 ... 55599 +Total number of batches ... 875 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4633 +Grids setup in 0.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.2 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 15.3 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 7.7 MB + + + ************************************************************ + * Program running with 10 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 -231.7741368817545720 0.00e+00 1.12e-03 4.13e-03 2.19e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 2 -231.7741619431627953 -2.51e-05 2.93e-04 1.14e-03 2.29e-04 0.1 + 3 -231.7741597018313939 2.24e-06 1.51e-04 8.37e-04 5.01e-04 0.0 + 4 -231.7741641202259473 -4.42e-06 9.19e-05 5.17e-04 1.09e-04 0.1 + 5 -231.7741637559991830 3.64e-07 4.68e-05 3.99e-04 1.44e-04 0.0 + 6 -231.7741643310088477 -5.75e-07 1.76e-05 7.17e-05 1.36e-05 0.0 + 7 -231.7741643338676738 -2.86e-09 6.79e-06 2.91e-05 1.72e-05 0.0 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 7 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -231.77416433610992 Eh -6306.89565 eV + +Components: +Nuclear Repulsion : 201.71826523620231 Eh 5489.03305 eV +Electronic Energy : -433.49242957231223 Eh -11795.92870 eV +One Electron Energy: -710.47926315241239 Eh -19333.12363 eV +Two Electron Energy: 276.98683358010015 Eh 7537.19493 eV + +Virial components: +Potential Energy : -460.84007286301221 Eh -12540.09591 eV +Kinetic Energy : 229.06590852690232 Eh 6233.20026 eV +Virial Ratio : 2.01182304179013 + +DFT components: +N(Alpha) : 20.999999104017 electrons +N(Beta) : 20.999999104017 electrons +N(Total) : 41.999998208033 electrons +E(X) : -32.977873154886 Eh +E(C) : -1.378369473824 Eh +E(XC) : -34.356242628710 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 2.8588e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.9083e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 6.7871e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.2787e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.7170e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.0664e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 0 sec +Finished LeanSCF after 0.9 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 7.4 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.010718779 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -231.784883115482 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 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) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.2 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000193150 0.000176493 -0.000007522 + 2 C : 0.000056562 0.000255225 -0.000002312 + 3 C : 0.000249364 0.000078837 0.000005203 + 4 C : 0.000192836 -0.000176548 0.000007515 + 5 C : -0.000056773 -0.000255378 0.000002309 + 6 C : -0.000249180 -0.000078935 -0.000005197 + 7 H : -0.000078864 0.000072218 -0.000003072 + 8 H : 0.000023523 0.000104239 -0.000000933 + 9 H : 0.000101766 0.000032296 0.000002121 + 10 H : 0.000079083 -0.000071902 0.000003073 + 11 H : -0.000023345 -0.000104341 0.000000939 + 12 H : -0.000101823 -0.000032204 -0.000002124 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Norm of the Dispersion gradient ... 0.0006921222 +RMS gradient ... 0.0001153537 +MAX gradient ... 0.0002553782 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.001556653 0.000327103 -0.000042888 + 2 C : -0.000535156 0.000406072 -0.000019176 + 3 C : 0.001637881 0.000697224 0.000031184 + 4 C : -0.000625090 -0.000856593 -0.000004777 + 5 C : -0.000199712 -0.000431274 0.000000821 + 6 C : -0.000399976 -0.001037278 0.000005152 + 7 H : 0.000191648 0.000098241 0.000006182 + 8 H : 0.001165578 0.000163048 0.000029186 + 9 H : -0.000120601 0.000240336 -0.000007602 + 10 H : 0.000979435 0.000389652 0.000016482 + 11 H : -0.000518836 -0.000091731 -0.000013649 + 12 H : -0.000018519 0.000095199 -0.000000915 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000319672 0.0000349978 0.0002723089 + +Norm of the Cartesian gradient ... 0.0034122042 +RMS gradient ... 0.0005687007 +MAX gradient ... 0.0016378814 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.318 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.016 sec ( 4.9%) +RI-J Coulomb gradient .... 0.094 sec ( 29.7%) +XC gradient .... 0.173 sec ( 54.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 27.5 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 .... 12 +Number of internal coordinates .... 54 +Current Energy .... -231.784883115 Eh +Current gradient norm .... 0.003412204 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 .... 0.999887339 +Lowest eigenvalues of augmented Hessian: + -0.000040949 0.025677627 0.026469906 0.027468622 0.029162690 +Length of the computed step .... 0.015011988 +The final length of the internal step .... 0.015011988 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0020428729 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0031050271 RMS(Int)= 0.0020429247 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000020479 +Previously predicted energy change .... -0.000085840 +Actually observed energy change .... -0.000109605 +Ratio of predicted to observed change .... 1.276853803 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001096054 0.0000050000 NO + RMS gradient 0.0004755937 0.0001000000 NO + MAX gradient 0.0014636761 0.0003000000 NO + RMS step 0.0020428729 0.0020000000 NO + MAX step 0.0079918980 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0011 Max(Angles) 0.46 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +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 1,C 0) 1.4057 0.001464 -0.0004 1.4053 + 2. B(C 2,C 1) 1.4051 0.000406 -0.0006 1.4045 + 3. B(C 3,C 2) 1.4056 0.000958 -0.0011 1.4045 + 4. B(C 4,C 3) 1.4052 0.001236 -0.0001 1.4051 + 5. B(C 5,C 4) 1.4049 0.000480 -0.0004 1.4045 + 6. B(C 5,C 0) 1.4056 0.001098 -0.0008 1.4048 + 7. B(H 6,C 0) 1.1008 -0.000075 0.0002 1.1010 + 8. B(H 7,C 1) 1.1017 0.000422 -0.0007 1.1010 + 9. B(H 8,C 2) 1.1008 -0.000042 0.0002 1.1011 + 10. B(H 9,C 3) 1.1017 0.000468 -0.0007 1.1010 + 11. B(H 10,C 4) 1.1013 0.000204 -0.0002 1.1010 + 12. B(H 11,C 5) 1.1010 -0.000011 -0.0001 1.1009 + 13. A(C 1,C 0,C 5) 119.89 -0.000217 0.12 120.01 + 14. A(C 1,C 0,H 6) 119.96 -0.000109 0.03 119.99 + 15. A(C 5,C 0,H 6) 120.15 0.000326 -0.15 120.00 + 16. A(C 2,C 1,H 7) 119.41 -0.001258 0.46 119.86 + 17. A(C 0,C 1,C 2) 120.06 0.000213 -0.15 119.91 + 18. A(C 0,C 1,H 7) 120.54 0.001045 -0.31 120.22 + 19. A(C 3,C 2,H 8) 120.14 0.000357 -0.15 119.99 + 20. A(C 1,C 2,H 8) 119.87 -0.000181 0.02 119.89 + 21. A(C 1,C 2,C 3) 119.99 -0.000176 0.13 120.12 + 22. A(C 4,C 3,H 9) 120.49 0.000897 -0.30 120.19 + 23. A(C 2,C 3,H 9) 119.51 -0.001055 0.37 119.88 + 24. A(C 2,C 3,C 4) 119.99 0.000158 -0.07 119.93 + 25. A(C 3,C 4,H 10) 120.28 0.000538 -0.17 120.11 + 26. A(C 3,C 4,C 5) 119.98 -0.000049 0.03 120.01 + 27. A(C 5,C 4,H 10) 119.75 -0.000489 0.13 119.88 + 28. A(C 0,C 5,C 4) 120.09 0.000073 -0.07 120.02 + 29. A(C 4,C 5,H 11) 120.00 0.000072 -0.02 119.98 + 30. A(C 0,C 5,H 11) 119.91 -0.000144 0.10 120.01 + 31. D(H 7,C 1,C 0,C 5) -180.00 0.000000 -0.00 -180.00 + 32. D(H 7,C 1,C 0,H 6) -0.00 0.000000 -0.00 -0.00 + 33. D(C 2,C 1,C 0,H 6) 179.99 -0.000000 -0.00 179.99 + 34. D(C 2,C 1,C 0,C 5) -0.00 -0.000000 0.00 -0.00 + 35. D(H 8,C 2,C 1,C 0) 180.00 0.000000 0.00 180.00 + 36. D(C 3,C 2,C 1,C 0) 0.00 0.000000 0.00 0.00 + 37. D(C 3,C 2,C 1,H 7) 180.00 -0.000000 0.00 180.00 + 38. D(H 8,C 2,C 1,H 7) -0.01 -0.000000 0.00 -0.01 + 39. D(H 9,C 3,C 2,H 8) -0.00 -0.000000 -0.00 -0.00 + 40. D(H 9,C 3,C 2,C 1) 179.99 -0.000000 -0.00 179.99 + 41. D(C 4,C 3,C 2,H 8) -180.00 0.000000 -0.00 -180.00 + 42. D(C 4,C 3,C 2,C 1) -0.00 -0.000000 -0.00 -0.00 + 43. D(H 10,C 4,C 3,C 2) 180.00 -0.000000 0.00 180.00 + 44. D(C 5,C 4,C 3,H 9) -179.99 0.000000 -0.00 -179.99 + 45. D(C 5,C 4,C 3,C 2) 0.00 0.000000 -0.00 0.00 + 46. D(H 10,C 4,C 3,H 9) 0.00 -0.000000 0.00 0.00 + 47. D(H 11,C 5,C 4,H 10) 0.01 0.000000 0.00 0.01 + 48. D(C 0,C 5,C 4,H 10) -180.00 -0.000000 0.00 -180.00 + 49. D(C 0,C 5,C 4,C 3) -0.00 -0.000000 0.00 -0.00 + 50. D(H 11,C 5,C 0,H 6) 0.00 0.000000 -0.00 0.00 + 51. D(H 11,C 5,C 0,C 1) 180.00 0.000000 -0.00 180.00 + 52. D(H 11,C 5,C 4,C 3) -180.00 -0.000000 0.00 -180.00 + 53. D(C 4,C 5,C 0,H 6) -179.99 0.000000 -0.00 -179.99 + 54. D(C 4,C 5,C 0,C 1) 0.00 0.000000 -0.00 0.00 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.784 %) +Internal coordinates : 0.000 s ( 0.358 %) +B/P matrices and projection : 0.000 s ( 5.418 %) +Hessian update/contruction : 0.000 s ( 3.201 %) +Making the step : 0.000 s ( 4.388 %) +Converting the step to Cartesian: 0.000 s ( 0.515 %) +Storing new data : 0.000 s ( 0.381 %) +Checking convergence : 0.000 s ( 0.403 %) +Final printing : 0.004 s (84.531 %) +Total time : 0.004 s + +Time for energy+gradient : 3.862 s +Time for complete geometry iter : 4.536 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -1.035796 0.948180 -0.040369 + C 0.303771 1.371978 -0.012451 + C 1.338017 0.422622 0.027937 + C 1.035640 -0.948930 0.040376 + C -0.304089 -1.371737 0.012439 + C -1.339293 -0.423365 -0.027958 + H -1.847534 1.691333 -0.071936 + H 0.545563 2.446008 -0.022034 + H 2.387472 0.755066 0.049793 + H 1.849554 -1.689742 0.071964 + H -0.544544 -2.446166 0.022062 + H -2.388761 -0.755248 -0.049823 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.957371 1.791801 -0.076287 + 1 C 6.0000 0 12.011 0.574044 2.592662 -0.023529 + 2 C 6.0000 0 12.011 2.528486 0.798639 0.052792 + 3 C 6.0000 0 12.011 1.957076 -1.793217 0.076300 + 4 C 6.0000 0 12.011 -0.574645 -2.592207 0.023506 + 5 C 6.0000 0 12.011 -2.530896 -0.800044 -0.052832 + 6 H 1.0000 0 1.008 -3.491334 3.196155 -0.135939 + 7 H 1.0000 0 1.008 1.030964 4.622286 -0.041639 + 8 H 1.0000 0 1.008 4.511667 1.426867 0.094096 + 9 H 1.0000 0 1.008 3.495151 -3.193149 0.135992 + 10 H 1.0000 0 1.008 -1.029040 -4.622583 0.041691 + 11 H 1.0000 0 1.008 -4.514105 -1.427212 -0.094152 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.405283964117 0.00000000 0.00000000 + C 2 1 0 1.404483201982 119.91243178 0.00000000 + C 3 2 1 1.404542693590 120.11852749 0.00000000 + C 4 3 2 1.405140504310 119.92854785 0.00000000 + C 5 4 3 1.404523936232 120.00891578 0.00000000 + H 1 2 3 1.100995441963 119.98751891 179.99380261 + H 2 1 3 1.100952701670 120.22365478 180.00565251 + H 3 2 1 1.101068071092 119.89111044 179.99948272 + H 4 3 2 1.101025098806 119.87717021 179.99379380 + H 5 4 3 1.101049085700 120.11073782 179.99817066 + H 6 5 4 1.100912754305 119.97517170 180.00053765 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.655601832573 0.00000000 0.00000000 + C 2 1 0 2.654088611438 119.91243178 0.00000000 + C 3 2 1 2.654201034285 120.11852749 0.00000000 + C 4 3 2 2.655330732827 119.92854785 0.00000000 + C 5 4 3 2.654165588015 120.00891578 0.00000000 + H 1 2 3 2.080579860005 119.98751891 179.99380261 + H 2 1 3 2.080499092557 120.22365478 180.00565251 + H 3 2 1 2.080717109170 119.89111044 179.99948272 + H 4 3 2 2.080635903316 119.87717021 179.99379380 + H 5 4 3 2.080681231977 120.11073782 179.99817066 + H 6 5 4 2.080423602978 119.97517170 180.00053765 + + + + ************************************************************ + * Program running with 10 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 ... 12 +Number of basis functions ... 114 +Number of shells ... 54 +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 ... AVAILABLE + # of basis functions in Aux-J ... 360 + # of shells in Aux-J ... 120 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 54 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 1485 +Shell pairs after pre-screening ... 1467 +Total number of primitive shell pairs ... 5349 +Primitive shell pairs kept ... 4140 + la=0 lb=0: 456 shell pairs + la=1 lb=0: 534 shell pairs + la=1 lb=1: 168 shell pairs + la=2 lb=0: 180 shell pairs + la=2 lb=1: 108 shell pairs + la=2 lb=2: 21 shell pairs + +Checking whether 4 symmetric matrices of dimension 114 fit in memory +:Max Core in MB = 4096.00 + MB in use = 5.31 + MB left = 4090.69 + MB needed = 0.20 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 201.792822349208 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.366e-04 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 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 ... 55598 +Total number of batches ... 875 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4633 +Grids setup in 0.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 15.3 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 7.7 MB + + + ************************************************************ + * Program running with 10 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 -231.7741808467399380 0.00e+00 5.45e-04 3.34e-03 8.27e-05 0.1 + *** Restarting incremental Fock matrix formation *** + 2 -231.7741865739363050 -5.73e-06 1.31e-04 5.40e-04 9.05e-05 0.1 + 3 -231.7741862750501980 2.99e-07 6.67e-05 3.41e-04 2.51e-04 0.1 + 4 -231.7741869413906386 -6.66e-07 4.51e-05 2.25e-04 4.31e-05 0.1 + 5 -231.7741869070702307 3.43e-08 2.01e-05 1.71e-04 5.81e-05 0.1 + 6 -231.7741869891573572 -8.21e-08 1.16e-05 6.13e-05 9.07e-06 0.1 + 7 -231.7741869836895887 5.47e-09 5.06e-06 2.80e-05 1.38e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 7 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -231.77418699276998 Eh -6306.89626 eV + +Components: +Nuclear Repulsion : 201.79282234920814 Eh 5491.06186 eV +Electronic Energy : -433.56700934197812 Eh -11797.95812 eV +One Electron Energy: -710.62672581138270 Eh -19337.13629 eV +Two Electron Energy: 277.05971646940458 Eh 7539.17817 eV + +Virial components: +Potential Energy : -460.84945477622983 Eh -12540.35120 eV +Kinetic Energy : 229.07526778345985 Eh 6233.45494 eV +Virial Ratio : 2.01178180095750 + +DFT components: +N(Alpha) : 20.999999576342 electrons +N(Beta) : 20.999999576342 electrons +N(Total) : 41.999999152684 electrons +E(X) : -32.980026404505 Eh +E(C) : -1.378515781267 Eh +E(XC) : -34.358542185771 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -5.4678e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.8021e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 5.0621e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 7.3078e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.3842e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.0159e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 0 sec +Finished LeanSCF after 1.0 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 7.4 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.010721382 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -231.784908374285 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 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) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.2 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000192663 0.000176370 -0.000007508 + 2 C : 0.000056625 0.000255335 -0.000002312 + 3 C : 0.000248929 0.000078648 0.000005195 + 4 C : 0.000192770 -0.000176506 0.000007513 + 5 C : -0.000056622 -0.000255147 0.000002310 + 6 C : -0.000249121 -0.000078779 -0.000005198 + 7 H : -0.000078843 0.000072179 -0.000003071 + 8 H : 0.000023278 0.000104348 -0.000000941 + 9 H : 0.000101849 0.000032214 0.000002125 + 10 H : 0.000078928 -0.000072094 0.000003072 + 11 H : -0.000023235 -0.000104347 0.000000942 + 12 H : -0.000101896 -0.000032220 -0.000002126 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Norm of the Dispersion gradient ... 0.0006916774 +RMS gradient ... 0.0001152796 +MAX gradient ... 0.0002553349 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000577918 -0.000248412 -0.000009618 + 2 C : 0.000461597 0.000845846 -0.000000066 + 3 C : -0.000146792 -0.000084590 -0.000002831 + 4 C : 0.000618931 -0.000251406 0.000018034 + 5 C : -0.000380491 -0.000115653 -0.000008644 + 6 C : -0.000400730 -0.000379736 -0.000004271 + 7 H : 0.000016773 0.000017379 0.000002934 + 8 H : 0.000354242 -0.000046452 0.000011505 + 9 H : -0.000012689 0.000099974 -0.000002789 + 10 H : 0.000250557 0.000178988 0.000000990 + 11 H : -0.000221594 0.000005307 -0.000007508 + 12 H : 0.000038113 -0.000021244 0.000002266 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000324217 0.0000352575 0.0002680873 + +Norm of the Cartesian gradient ... 0.0015959659 +RMS gradient ... 0.0002659943 +MAX gradient ... 0.0008458458 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.310 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.017 sec ( 5.4%) +RI-J Coulomb gradient .... 0.085 sec ( 27.5%) +XC gradient .... 0.166 sec ( 53.4%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 27.5 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 .... 12 +Number of internal coordinates .... 54 +Current Energy .... -231.784908374 Eh +Current gradient norm .... 0.001595966 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 .... 0.999985687 +Lowest eigenvalues of augmented Hessian: + -0.000006842 0.025677627 0.026469907 0.027468622 0.029162689 +Length of the computed step .... 0.005350396 +The final length of the internal step .... 0.005350396 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0007280967 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0013477614 RMS(Int)= 0.0007280838 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000003421 +Previously predicted energy change .... -0.000020479 +Actually observed energy change .... -0.000025259 +Ratio of predicted to observed change .... 1.233405756 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000252588 0.0000050000 NO + RMS gradient 0.0002166153 0.0001000000 NO + MAX gradient 0.0008752443 0.0003000000 NO + RMS step 0.0007280967 0.0020000000 YES + MAX step 0.0025234791 0.0040000000 YES + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0008 Max(Angles) 0.14 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +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 1,C 0) 1.4053 0.000875 -0.0008 1.4045 + 2. B(C 2,C 1) 1.4045 0.000058 -0.0001 1.4044 + 3. B(C 3,C 2) 1.4045 0.000183 -0.0003 1.4042 + 4. B(C 4,C 3) 1.4051 0.000804 -0.0006 1.4045 + 5. B(C 5,C 4) 1.4045 0.000134 -0.0002 1.4043 + 6. B(C 5,C 0) 1.4048 0.000408 -0.0005 1.4043 + 7. B(H 6,C 0) 1.1010 -0.000001 0.0000 1.1010 + 8. B(H 7,C 1) 1.1010 0.000032 -0.0001 1.1008 + 9. B(H 8,C 2) 1.1011 0.000018 0.0000 1.1011 + 10. B(H 9,C 3) 1.1010 0.000065 -0.0002 1.1009 + 11. B(H 10,C 4) 1.1010 0.000043 -0.0001 1.1010 + 12. B(H 11,C 5) 1.1009 -0.000030 0.0000 1.1010 + 13. A(C 1,C 0,C 5) 120.01 0.000100 0.01 120.02 + 14. A(C 1,C 0,H 6) 119.99 -0.000083 0.02 120.01 + 15. A(C 5,C 0,H 6) 120.00 -0.000017 -0.02 119.97 + 16. A(C 2,C 1,H 7) 119.86 -0.000250 0.13 119.99 + 17. A(C 0,C 1,C 2) 119.91 -0.000255 0.02 119.93 + 18. A(C 0,C 1,H 7) 120.22 0.000505 -0.14 120.08 + 19. A(C 3,C 2,H 8) 119.99 -0.000057 -0.02 119.97 + 20. A(C 1,C 2,H 8) 119.89 -0.000249 0.05 119.94 + 21. A(C 1,C 2,C 3) 120.12 0.000306 -0.03 120.09 + 22. A(C 4,C 3,H 9) 120.19 0.000374 -0.12 120.07 + 23. A(C 2,C 3,H 9) 119.88 -0.000238 0.11 119.98 + 24. A(C 2,C 3,C 4) 119.93 -0.000136 0.01 119.94 + 25. A(C 3,C 4,H 10) 120.11 0.000211 -0.07 120.04 + 26. A(C 3,C 4,C 5) 120.01 0.000045 -0.00 120.01 + 27. A(C 5,C 4,H 10) 119.88 -0.000256 0.07 119.95 + 28. A(C 0,C 5,C 4) 120.02 -0.000060 -0.01 120.01 + 29. A(C 4,C 5,H 11) 119.98 0.000005 -0.00 119.97 + 30. A(C 0,C 5,H 11) 120.01 0.000056 0.01 120.02 + 31. D(H 7,C 1,C 0,C 5) -180.00 0.000000 -0.00 -180.00 + 32. D(H 7,C 1,C 0,H 6) -0.00 0.000000 -0.00 -0.00 + 33. D(C 2,C 1,C 0,H 6) 179.99 -0.000000 0.00 179.99 + 34. D(C 2,C 1,C 0,C 5) -0.00 -0.000000 0.00 -0.00 + 35. D(H 8,C 2,C 1,C 0) 180.00 0.000000 -0.00 180.00 + 36. D(C 3,C 2,C 1,C 0) 0.00 0.000000 -0.00 0.00 + 37. D(C 3,C 2,C 1,H 7) 180.00 -0.000000 0.00 180.00 + 38. D(H 8,C 2,C 1,H 7) -0.01 -0.000000 0.00 -0.01 + 39. D(H 9,C 3,C 2,H 8) -0.00 -0.000000 0.00 -0.00 + 40. D(H 9,C 3,C 2,C 1) 179.99 -0.000000 0.00 179.99 + 41. D(C 4,C 3,C 2,H 8) -180.00 0.000000 -0.00 -180.00 + 42. D(C 4,C 3,C 2,C 1) -0.00 -0.000000 0.00 -0.00 + 43. D(H 10,C 4,C 3,C 2) 180.00 -0.000000 0.00 180.00 + 44. D(C 5,C 4,C 3,H 9) -179.99 0.000000 -0.00 -179.99 + 45. D(C 5,C 4,C 3,C 2) 0.00 0.000000 -0.00 0.00 + 46. D(H 10,C 4,C 3,H 9) 0.00 -0.000000 0.00 0.00 + 47. D(H 11,C 5,C 4,H 10) 0.01 0.000000 -0.00 0.01 + 48. D(C 0,C 5,C 4,H 10) -180.00 0.000000 -0.00 -180.00 + 49. D(C 0,C 5,C 4,C 3) -0.00 -0.000000 0.00 -0.00 + 50. D(H 11,C 5,C 0,H 6) 0.00 0.000000 -0.00 0.00 + 51. D(H 11,C 5,C 0,C 1) 180.00 0.000000 -0.00 180.00 + 52. D(H 11,C 5,C 4,C 3) -180.00 0.000000 0.00 -180.00 + 53. D(C 4,C 5,C 0,H 6) -179.99 0.000000 -0.00 -179.99 + 54. D(C 4,C 5,C 0,C 1) 0.00 0.000000 -0.00 0.00 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.677 %) +Internal coordinates : 0.000 s ( 0.590 %) +B/P matrices and projection : 0.000 s (10.813 %) +Hessian update/contruction : 0.002 s (40.738 %) +Making the step : 0.000 s ( 6.029 %) +Converting the step to Cartesian: 0.000 s ( 0.743 %) +Storing new data : 0.000 s ( 0.524 %) +Checking convergence : 0.000 s ( 0.590 %) +Final printing : 0.002 s (39.253 %) +Total time : 0.005 s + +Time for energy+gradient : 4.063 s +Time for complete geometry iter : 4.759 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -1.035077 0.948208 -0.040351 + C 0.303803 1.371641 -0.012444 + C 1.338130 0.422572 0.027940 + C 1.035417 -0.948595 0.040365 + C -0.303728 -1.371156 0.012439 + C -1.338736 -0.422829 -0.027951 + H -1.847009 1.691191 -0.071921 + H 0.542969 2.446138 -0.022103 + H 2.387798 0.754371 0.049812 + H 1.847612 -1.691052 0.071934 + H -0.542928 -2.445788 0.022098 + H -2.388253 -0.754700 -0.049818 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.956012 1.791854 -0.076252 + 1 C 6.0000 0 12.011 0.574105 2.592026 -0.023516 + 2 C 6.0000 0 12.011 2.528700 0.798545 0.052799 + 3 C 6.0000 0 12.011 1.956654 -1.792585 0.076279 + 4 C 6.0000 0 12.011 -0.573963 -2.591109 0.023506 + 5 C 6.0000 0 12.011 -2.529844 -0.799032 -0.052819 + 6 H 1.0000 0 1.008 -3.490341 3.195887 -0.135911 + 7 H 1.0000 0 1.008 1.026062 4.622531 -0.041768 + 8 H 1.0000 0 1.008 4.512285 1.425554 0.094131 + 9 H 1.0000 0 1.008 3.491482 -3.195625 0.135936 + 10 H 1.0000 0 1.008 -1.025985 -4.621870 0.041759 + 11 H 1.0000 0 1.008 -4.513143 -1.426176 -0.094142 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.404519595337 0.00000000 0.00000000 + C 2 1 0 1.404349003436 119.92898927 0.00000000 + C 3 2 1 1.404239520154 120.09090252 0.00000000 + C 4 3 2 1.404509358360 119.94292029 0.00000000 + C 1 2 3 1.404316967852 120.01890409 0.00000000 + H 1 2 3 1.101023369345 120.00652986 179.99394814 + H 2 1 3 1.100834645911 120.07918936 180.00545198 + H 3 2 1 1.101077655453 119.93729804 179.99947636 + H 4 3 2 1.100863553598 119.98389830 179.99392921 + H 5 4 3 1.100974059725 120.04222342 179.99825554 + H 6 1 2 1.100955034246 120.01649688 179.99945121 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.654157384913 0.00000000 0.00000000 + C 2 1 0 2.653835012940 119.92898927 0.00000000 + C 3 2 1 2.653628119520 120.09090252 0.00000000 + C 4 3 2 2.654138039830 119.94292029 0.00000000 + C 1 2 3 2.653774474460 120.01890409 0.00000000 + H 1 2 3 2.080632635110 120.00652986 179.99394814 + H 2 1 3 2.080275999504 120.07918936 180.00545198 + H 3 2 1 2.080735220987 119.93729804 179.99947636 + H 4 3 2 2.080330627117 119.98389830 179.99392921 + H 5 4 3 2.080539453432 120.04222342 179.99825554 + H 6 1 2 2.080503500486 120.01649688 179.99945121 + + + + ************************************************************ + * Program running with 10 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 ... 12 +Number of basis functions ... 114 +Number of shells ... 54 +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 ... AVAILABLE + # of basis functions in Aux-J ... 360 + # of shells in Aux-J ... 120 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 54 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 1485 +Shell pairs after pre-screening ... 1467 +Total number of primitive shell pairs ... 5349 +Primitive shell pairs kept ... 4140 + la=0 lb=0: 456 shell pairs + la=1 lb=0: 534 shell pairs + la=1 lb=1: 168 shell pairs + la=2 lb=0: 180 shell pairs + la=2 lb=1: 108 shell pairs + la=2 lb=2: 21 shell pairs + +Checking whether 4 symmetric matrices of dimension 114 fit in memory +:Max Core in MB = 4096.00 + MB in use = 5.31 + MB left = 4090.69 + MB needed = 0.20 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 201.844283910812 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.356e-04 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 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 ... 55598 +Total number of batches ... 876 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4633 +Grids setup in 0.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.2 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 15.3 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 7.7 MB + + + ************************************************************ + * Program running with 10 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 -231.7741884985897798 0.00e+00 1.93e-04 1.42e-03 2.97e-05 0.1 + *** Restarting incremental Fock matrix formation *** + 2 -231.7741893511905289 -8.53e-07 4.90e-05 2.95e-04 4.02e-05 0.0 + 3 -231.7741893384397542 1.28e-08 2.32e-05 1.06e-04 4.74e-05 0.0 + 4 -231.7741894022688882 -6.38e-08 1.68e-05 7.53e-05 2.26e-05 0.0 + 5 -231.7741893934847610 8.78e-09 1.00e-05 4.14e-05 2.56e-05 0.0 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 5 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -231.77418940971594 Eh -6306.89633 eV + +Components: +Nuclear Repulsion : 201.84428391081181 Eh 5492.46220 eV +Electronic Energy : -433.61847332052776 Eh -11799.35853 eV +One Electron Energy: -710.72842266974419 Eh -19339.90360 eV +Two Electron Energy: 277.10994934921644 Eh 7540.54508 eV + +Virial components: +Potential Energy : -460.85545975485456 Eh -12540.51461 eV +Kinetic Energy : 229.08127034513865 Eh 6233.61828 eV +Virial Ratio : 2.01175530003182 + +DFT components: +N(Alpha) : 20.999999835998 electrons +N(Beta) : 20.999999835998 electrons +N(Total) : 41.999999671995 electrons +E(X) : -32.981377511828 Eh +E(C) : -1.378612803639 Eh +E(XC) : -34.359990315467 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -8.7841e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.1418e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.0027e-05 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.6534e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.5601e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.4955e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 0 sec +Finished LeanSCF after 0.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 7.4 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.010723154 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -231.784912563236 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 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) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.1 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000192505 0.000176352 -0.000007503 + 2 C : 0.000056533 0.000255170 -0.000002312 + 3 C : 0.000248828 0.000078582 0.000005194 + 4 C : 0.000192624 -0.000176444 0.000007508 + 5 C : -0.000056510 -0.000255016 0.000002310 + 6 C : -0.000248977 -0.000078653 -0.000005196 + 7 H : -0.000078823 0.000072177 -0.000003071 + 8 H : 0.000023169 0.000104387 -0.000000944 + 9 H : 0.000101914 0.000032196 0.000002127 + 10 H : 0.000078852 -0.000072169 0.000003071 + 11 H : -0.000023170 -0.000104369 0.000000944 + 12 H : -0.000101933 -0.000032213 -0.000002127 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Norm of the Dispersion gradient ... 0.0006913498 +RMS gradient ... 0.0001152250 +MAX gradient ... 0.0002551697 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000007270 -0.000272636 0.000005273 + 2 C : 0.000183639 0.000468524 -0.000001324 + 3 C : -0.000409476 -0.000234653 -0.000007466 + 4 C : 0.000372673 -0.000079888 0.000009198 + 5 C : -0.000064700 0.000065741 -0.000003511 + 6 C : -0.000091661 0.000013974 -0.000002016 + 7 H : -0.000022853 -0.000003172 0.000002151 + 8 H : 0.000064931 -0.000070918 0.000004400 + 9 H : 0.000015932 0.000035542 -0.000001096 + 10 H : 0.000013936 0.000086536 -0.000003600 + 11 H : -0.000077121 0.000023793 -0.000004035 + 12 H : 0.000021970 -0.000032843 0.000002024 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000325123 0.0000352107 0.0002649082 + +Norm of the Cartesian gradient ... 0.0008602464 +RMS gradient ... 0.0001433744 +MAX gradient ... 0.0004685239 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.279 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.015 sec ( 5.6%) +RI-J Coulomb gradient .... 0.079 sec ( 28.2%) +XC gradient .... 0.148 sec ( 53.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 27.5 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 .... 12 +Number of internal coordinates .... 54 +Current Energy .... -231.784912563 Eh +Current gradient norm .... 0.000860246 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 .... 0.999997696 +Lowest eigenvalues of augmented Hessian: + -0.000001140 0.025677627 0.026469907 0.027468622 0.029162687 +Length of the computed step .... 0.002146629 +The final length of the internal step .... 0.002146629 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0002921192 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0004784289 RMS(Int)= 0.0002921221 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000570 +Previously predicted energy change .... -0.000003421 +Actually observed energy change .... -0.000004189 +Ratio of predicted to observed change .... 1.224408529 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000041890 0.0000050000 YES + RMS gradient 0.0000767701 0.0001000000 YES + MAX gradient 0.0002575401 0.0003000000 YES + RMS step 0.0002921192 0.0020000000 YES + MAX step 0.0009732422 0.0040000000 YES + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0003 Max(Angles) 0.06 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.4045 0.000147 -0.0003 1.4043 + 2. B(C 2,C 1) 1.4043 -0.000021 0.0000 1.4044 + 3. B(C 3,C 2) 1.4042 -0.000090 0.0000 1.4043 + 4. B(C 4,C 3) 1.4045 0.000146 -0.0002 1.4043 + 5. B(C 5,C 4) 1.4043 -0.000019 -0.0000 1.4043 + 6. B(C 5,C 0) 1.4043 -0.000023 -0.0001 1.4043 + 7. B(H 6,C 0) 1.1010 0.000015 -0.0000 1.1010 + 8. B(H 7,C 1) 1.1008 -0.000055 0.0001 1.1009 + 9. B(H 8,C 2) 1.1011 0.000026 -0.0000 1.1010 + 10. B(H 9,C 3) 1.1009 -0.000048 0.0000 1.1009 + 11. B(H 10,C 4) 1.1010 -0.000006 -0.0000 1.1010 + 12. B(H 11,C 5) 1.1010 -0.000011 0.0000 1.1010 + 13. A(C 1,C 0,C 5) 120.02 0.000081 -0.01 120.00 + 14. A(C 1,C 0,H 6) 120.01 -0.000029 0.01 120.01 + 15. A(C 5,C 0,H 6) 119.97 -0.000051 0.01 119.98 + 16. A(C 2,C 1,H 7) 119.99 0.000018 0.02 120.01 + 17. A(C 0,C 1,C 2) 119.93 -0.000214 0.04 119.97 + 18. A(C 0,C 1,H 7) 120.08 0.000197 -0.06 120.02 + 19. A(C 3,C 2,H 8) 119.97 -0.000106 0.02 119.99 + 20. A(C 1,C 2,H 8) 119.94 -0.000152 0.03 119.97 + 21. A(C 1,C 2,C 3) 120.09 0.000258 -0.05 120.04 + 22. A(C 4,C 3,H 9) 120.07 0.000145 -0.04 120.03 + 23. A(C 2,C 3,H 9) 119.98 0.000007 0.01 120.00 + 24. A(C 2,C 3,C 4) 119.94 -0.000152 0.03 119.97 + 25. A(C 3,C 4,H 10) 120.04 0.000075 -0.02 120.02 + 26. A(C 3,C 4,C 5) 120.01 0.000032 -0.01 120.00 + 27. A(C 5,C 4,H 10) 119.95 -0.000107 0.03 119.98 + 28. A(C 0,C 5,C 4) 120.01 -0.000005 -0.00 120.01 + 29. A(C 4,C 5,H 11) 119.97 -0.000030 0.01 119.98 + 30. A(C 0,C 5,H 11) 120.02 0.000034 -0.01 120.01 + 31. D(H 7,C 1,C 0,C 5) -180.00 0.000000 -0.00 -180.00 + 32. D(H 7,C 1,C 0,H 6) -0.00 0.000000 -0.00 -0.00 + 33. D(C 2,C 1,C 0,H 6) 179.99 -0.000000 0.00 179.99 + 34. D(C 2,C 1,C 0,C 5) -0.00 -0.000000 0.00 -0.00 + 35. D(H 8,C 2,C 1,C 0) 180.00 -0.000000 -0.00 180.00 + 36. D(C 3,C 2,C 1,C 0) 0.00 0.000000 -0.00 0.00 + 37. D(C 3,C 2,C 1,H 7) 180.00 0.000000 0.00 180.00 + 38. D(H 8,C 2,C 1,H 7) -0.01 -0.000000 0.00 -0.01 + 39. D(H 9,C 3,C 2,H 8) -0.00 -0.000000 0.00 -0.00 + 40. D(H 9,C 3,C 2,C 1) 179.99 -0.000000 0.00 179.99 + 41. D(C 4,C 3,C 2,H 8) -180.00 0.000000 -0.00 -180.00 + 42. D(C 4,C 3,C 2,C 1) -0.00 -0.000000 0.00 -0.00 + 43. D(H 10,C 4,C 3,C 2) 180.00 -0.000000 0.00 180.00 + 44. D(C 5,C 4,C 3,H 9) -179.99 0.000000 -0.00 -179.99 + 45. D(C 5,C 4,C 3,C 2) 0.00 0.000000 -0.00 0.00 + 46. D(H 10,C 4,C 3,H 9) 0.00 -0.000000 -0.00 0.00 + 47. D(H 11,C 5,C 4,H 10) 0.01 0.000000 -0.00 0.01 + 48. D(C 0,C 5,C 4,H 10) -180.00 0.000000 -0.00 -180.00 + 49. D(C 0,C 5,C 4,C 3) -0.00 0.000000 -0.00 -0.00 + 50. D(H 11,C 5,C 0,H 6) 0.00 0.000000 -0.00 0.00 + 51. D(H 11,C 5,C 0,C 1) 180.00 -0.000000 0.00 180.00 + 52. D(H 11,C 5,C 4,C 3) -180.00 0.000000 -0.00 -180.00 + 53. D(C 4,C 5,C 0,H 6) -179.99 0.000000 -0.00 -179.99 + 54. D(C 4,C 5,C 0,C 1) 0.00 -0.000000 -0.00 0.00 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.440 %) +Internal coordinates : 0.000 s ( 0.330 %) +B/P matrices and projection : 0.000 s ( 5.562 %) +Hessian update/contruction : 0.000 s ( 3.078 %) +Making the step : 0.000 s ( 4.287 %) +Converting the step to Cartesian: 0.000 s ( 0.550 %) +Storing new data : 0.000 s ( 0.374 %) +Checking convergence : 0.000 s ( 0.418 %) +Final printing : 0.004 s (84.942 %) +Total time : 0.005 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 6 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -1.035002 0.948265 -0.040349 + C 0.303733 1.371281 -0.012440 + C 1.338483 0.422672 0.027947 + C 1.035210 -0.948418 0.040357 + C -0.303661 -1.371038 0.012438 + C -1.338657 -0.422717 -0.027950 + H -1.846826 1.691330 -0.071919 + H 0.542139 2.446011 -0.022122 + H 2.388149 0.754313 0.049822 + H 1.846954 -1.691431 0.071923 + H -0.542289 -2.445787 0.022114 + H -2.388234 -0.754482 -0.049821 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.955869 1.791960 -0.076249 + 1 C 6.0000 0 12.011 0.573973 2.591345 -0.023508 + 2 C 6.0000 0 12.011 2.529366 0.798734 0.052812 + 3 C 6.0000 0 12.011 1.956263 -1.792250 0.076263 + 4 C 6.0000 0 12.011 -0.573836 -2.590886 0.023505 + 5 C 6.0000 0 12.011 -2.529695 -0.798819 -0.052819 + 6 H 1.0000 0 1.008 -3.489996 3.196151 -0.135907 + 7 H 1.0000 0 1.008 1.024494 4.622291 -0.041804 + 8 H 1.0000 0 1.008 4.512948 1.425444 0.094149 + 9 H 1.0000 0 1.008 3.490238 -3.196342 0.135915 + 10 H 1.0000 0 1.008 -1.024778 -4.621867 0.041790 + 11 H 1.0000 0 1.008 -4.513108 -1.425764 -0.094148 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.404255274237 0.00000000 0.00000000 + C 2 1 0 1.404349211216 119.96890161 0.00000000 + C 3 2 1 1.404284456938 120.04244301 0.00000000 + C 4 3 2 1.404266210375 119.97157126 0.00000000 + C 1 2 3 1.404261491397 120.00485961 0.00000000 + H 1 2 3 1.101000715495 120.01400469 179.99402231 + H 2 1 3 1.100897814597 120.02350583 180.00537571 + H 3 2 1 1.101028463808 119.97063554 179.99947660 + H 4 3 2 1.100906183619 119.99817080 179.99401310 + H 5 4 3 1.100963909018 120.01751654 179.99828788 + H 6 1 2 1.100980369339 120.01069072 179.99946235 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.653657890422 0.00000000 0.00000000 + C 2 1 0 2.653835405586 119.96890161 0.00000000 + C 3 2 1 2.653713037735 120.04244301 0.00000000 + C 4 3 2 2.653678556727 119.97157126 0.00000000 + C 1 2 3 2.653669639152 120.00485961 0.00000000 + H 1 2 3 2.080589825538 120.01400469 179.99402231 + H 2 1 3 2.080395371020 120.02350583 180.00537571 + H 3 2 1 2.080642262249 119.97063554 179.99947660 + H 4 3 2 2.080411186180 119.99817080 179.99401310 + H 5 4 3 2.080520271375 120.01751654 179.99828788 + H 6 1 2 2.080551376875 120.01069072 179.99946235 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS + -- RI-GTO INTEGRALS CHOSEN -- +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 12 +Number of basis functions ... 114 +Number of shells ... 54 +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 ... AVAILABLE + # of basis functions in Aux-J ... 360 + # of shells in Aux-J ... 120 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 54 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 1485 +Shell pairs after pre-screening ... 1467 +Total number of primitive shell pairs ... 5349 +Primitive shell pairs kept ... 4140 + la=0 lb=0: 456 shell pairs + la=1 lb=0: 534 shell pairs + la=1 lb=1: 168 shell pairs + la=2 lb=0: 180 shell pairs + la=2 lb=1: 108 shell pairs + la=2 lb=2: 21 shell pairs + +Checking whether 4 symmetric matrices of dimension 114 fit in memory +:Max Core in MB = 4096.00 + MB in use = 5.31 + MB left = 4090.69 + MB needed = 0.20 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 201.854830026454 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.354e-04 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 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 ... 55598 +Total number of batches ... 876 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4633 +Grids setup in 0.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.2 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 15.3 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... PBE + PBE kappa parameter XKappa .... 0.804000 + PBE mue parameter XMuePBE .... 0.219520 + Correlation Functional Correlation .... PBE + PBE beta parameter CBetaPBE .... 0.066725 + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 6.400000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 360 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 42 + Basis Dimension Dim .... 114 + Nuclear Repulsion ENuc .... 201.8548300265 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 1 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: orca.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +Occupation numbers will be reassigned to an Aufbau configuration +MOs were renormalized +MOs were reorthogonalized (Cholesky) + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 7.7 MB + + + ************************************************************ + * Program running with 10 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 -231.7741895655893529 0.00e+00 9.23e-05 3.50e-04 1.81e-05 0.1 + *** Restarting incremental Fock matrix formation *** + 2 -231.7741897749033626 -2.09e-07 2.21e-05 9.11e-05 1.59e-05 0.0 + 3 -231.7741897804149005 -5.51e-09 9.68e-06 6.19e-05 1.38e-05 0.0 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 3 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -231.77418978535505 Eh -6306.89634 eV + +Components: +Nuclear Repulsion : 201.85483002645415 Eh 5492.74917 eV +Electronic Energy : -433.62901981180920 Eh -11799.64551 eV +One Electron Energy: -710.74938326320216 Eh -19340.47397 eV +Two Electron Energy: 277.12036345139296 Eh 7540.82846 eV + +Virial components: +Potential Energy : -460.85664050722141 Eh -12540.54674 eV +Kinetic Energy : 229.08245072186634 Eh 6233.65040 eV +Virial Ratio : 2.01175008847254 + +DFT components: +N(Alpha) : 20.999999897930 electrons +N(Beta) : 20.999999897930 electrons +N(Total) : 41.999999795861 electrons +E(X) : -32.981637101467 Eh +E(C) : -1.378632245029 Eh +E(XC) : -34.360269346497 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 5.5115e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 6.1939e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 9.6774e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.2027e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.3779e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.1040e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.902689 -269.4659 + 1 2.0000 -9.902627 -269.4642 + 2 2.0000 -9.902622 -269.4640 + 3 2.0000 -9.902445 -269.4592 + 4 2.0000 -9.902432 -269.4589 + 5 2.0000 -9.902406 -269.4582 + 6 2.0000 -0.765733 -20.8367 + 7 2.0000 -0.664215 -18.0742 + 8 2.0000 -0.664167 -18.0729 + 9 2.0000 -0.534069 -14.5327 + 10 2.0000 -0.534016 -14.5313 + 11 2.0000 -0.465268 -12.6606 + 12 2.0000 -0.402485 -10.9522 + 13 2.0000 -0.395791 -10.7700 + 14 2.0000 -0.370539 -10.0829 + 15 2.0000 -0.370429 -10.0799 + 16 2.0000 -0.327066 -8.8999 + 17 2.0000 -0.299019 -8.1367 + 18 2.0000 -0.298956 -8.1350 + 19 2.0000 -0.228164 -6.2087 + 20 2.0000 -0.228125 -6.2076 + 21 0.0000 -0.038918 -1.0590 + 22 0.0000 -0.038895 -1.0584 + 23 0.0000 0.034570 0.9407 + 24 0.0000 0.077235 2.1017 + 25 0.0000 0.077248 2.1020 + 26 0.0000 0.102911 2.8003 + 27 0.0000 0.114887 3.1262 + 28 0.0000 0.114932 3.1275 + 29 0.0000 0.134516 3.6604 + 30 0.0000 0.248961 6.7746 + 31 0.0000 0.249041 6.7768 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : 0.002647 + 1 C : 0.003121 + 2 C : 0.002631 + 3 C : 0.003101 + 4 C : 0.002787 + 5 C : 0.002975 + 6 H : -0.002852 + 7 H : -0.002895 + 8 H : -0.002855 + 9 H : -0.002895 + 10 H : -0.002883 + 11 H : -0.002881 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.171330 s : 3.171330 + pz : 0.986785 p : 2.794588 + px : 0.898639 + py : 0.909165 + dz2 : 0.002154 d : 0.031435 + dxz : 0.003932 + dyz : 0.004286 + dx2y2 : 0.009185 + dxy : 0.011878 + + 1 C s : 3.171307 s : 3.171307 + pz : 0.986878 p : 2.794143 + px : 0.957038 + py : 0.850226 + dz2 : 0.002161 d : 0.031429 + dxz : 0.005912 + dyz : 0.002297 + dx2y2 : 0.011408 + dxy : 0.009651 + + 2 C s : 3.171179 s : 3.171179 + pz : 0.986798 p : 2.794760 + px : 0.856139 + py : 0.951824 + dz2 : 0.002159 d : 0.031430 + dxz : 0.002468 + dyz : 0.005745 + dx2y2 : 0.010995 + dxy : 0.010064 + + 3 C s : 3.171322 s : 3.171322 + pz : 0.986779 p : 2.794146 + px : 0.898419 + py : 0.908949 + dz2 : 0.002154 d : 0.031431 + dxz : 0.003931 + dyz : 0.004284 + dx2y2 : 0.009186 + dxy : 0.011875 + + 4 C s : 3.171304 s : 3.171304 + pz : 0.986804 p : 2.794478 + px : 0.956989 + py : 0.850685 + dz2 : 0.002162 d : 0.031431 + dxz : 0.005914 + dyz : 0.002296 + dx2y2 : 0.011408 + dxy : 0.009651 + + 5 C s : 3.171157 s : 3.171157 + pz : 0.986827 p : 2.794438 + px : 0.855761 + py : 0.951850 + dz2 : 0.002158 d : 0.031430 + dxz : 0.002469 + dyz : 0.005743 + dx2y2 : 0.010993 + dxy : 0.010067 + + 6 H s : 0.980520 s : 0.980520 + pz : 0.004916 p : 0.022332 + px : 0.009168 + py : 0.008248 + + 7 H s : 0.980559 s : 0.980559 + pz : 0.004911 p : 0.022336 + px : 0.003978 + py : 0.013447 + + 8 H s : 0.980525 s : 0.980525 + pz : 0.004912 p : 0.022331 + px : 0.012982 + py : 0.004436 + + 9 H s : 0.980559 s : 0.980559 + pz : 0.004918 p : 0.022335 + px : 0.009169 + py : 0.008249 + + 10 H s : 0.980550 s : 0.980550 + pz : 0.004909 p : 0.022333 + px : 0.003980 + py : 0.013444 + + 11 H s : 0.980549 s : 0.980549 + pz : 0.004913 p : 0.022332 + px : 0.012983 + py : 0.004436 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.031646 + 1 C : -0.031615 + 2 C : -0.031577 + 3 C : -0.031598 + 4 C : -0.031562 + 5 C : -0.031595 + 6 H : 0.031600 + 7 H : 0.031611 + 8 H : 0.031581 + 9 H : 0.031611 + 10 H : 0.031588 + 11 H : 0.031601 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.872055 s : 2.872055 + pz : 0.969446 p : 3.073984 + px : 1.050929 + py : 1.053609 + dz2 : 0.005642 d : 0.085607 + dxz : 0.007965 + dyz : 0.008805 + dx2y2 : 0.028736 + dxy : 0.034459 + + 1 C s : 2.872048 s : 2.872048 + pz : 0.969489 p : 3.073972 + px : 1.065688 + py : 1.038795 + dz2 : 0.005656 d : 0.085595 + dxz : 0.012692 + dyz : 0.004065 + dx2y2 : 0.033451 + dxy : 0.029731 + + 2 C s : 2.872075 s : 2.872075 + pz : 0.969448 p : 3.073909 + px : 1.040051 + py : 1.064410 + dz2 : 0.005649 d : 0.085592 + dxz : 0.004475 + dyz : 0.012288 + dx2y2 : 0.032580 + dxy : 0.030601 + + 3 C s : 2.872035 s : 2.872035 + pz : 0.969447 p : 3.073963 + px : 1.050925 + py : 1.053591 + dz2 : 0.005642 d : 0.085600 + dxz : 0.007963 + dyz : 0.008802 + dx2y2 : 0.028746 + dxy : 0.034447 + + 4 C s : 2.872062 s : 2.872062 + pz : 0.969417 p : 3.073903 + px : 1.065692 + py : 1.038795 + dz2 : 0.005656 d : 0.085596 + dxz : 0.012697 + dyz : 0.004063 + dx2y2 : 0.033454 + dxy : 0.029727 + + 5 C s : 2.872056 s : 2.872056 + pz : 0.969480 p : 3.073945 + px : 1.040055 + py : 1.064410 + dz2 : 0.005650 d : 0.085594 + dxz : 0.004477 + dyz : 0.012283 + dx2y2 : 0.032575 + dxy : 0.030609 + + 6 H s : 0.902313 s : 0.902313 + pz : 0.013908 p : 0.066086 + px : 0.027428 + py : 0.024750 + + 7 H s : 0.902286 s : 0.902286 + pz : 0.013891 p : 0.066103 + px : 0.012359 + py : 0.039852 + + 8 H s : 0.902339 s : 0.902339 + pz : 0.013895 p : 0.066080 + px : 0.038502 + py : 0.013682 + + 9 H s : 0.902289 s : 0.902289 + pz : 0.013912 p : 0.066099 + px : 0.027432 + py : 0.024755 + + 10 H s : 0.902321 s : 0.902321 + pz : 0.013887 p : 0.066091 + px : 0.012360 + py : 0.039844 + + 11 H s : 0.902313 s : 0.902313 + pz : 0.013898 p : 0.066086 + px : 0.038503 + py : 0.013685 + + + + ***************************** + * 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 C 5.9974 6.0000 0.0026 3.8537 3.8537 0.0000 + 1 C 5.9969 6.0000 0.0031 3.8535 3.8535 0.0000 + 2 C 5.9974 6.0000 0.0026 3.8540 3.8540 0.0000 + 3 C 5.9969 6.0000 0.0031 3.8534 3.8534 0.0000 + 4 C 5.9972 6.0000 0.0028 3.8538 3.8538 0.0000 + 5 C 5.9970 6.0000 0.0030 3.8538 3.8538 0.0000 + 6 H 1.0029 1.0000 -0.0029 0.9782 0.9782 0.0000 + 7 H 1.0029 1.0000 -0.0029 0.9782 0.9782 -0.0000 + 8 H 1.0029 1.0000 -0.0029 0.9781 0.9781 0.0000 + 9 H 1.0029 1.0000 -0.0029 0.9782 0.9782 0.0000 + 10 H 1.0029 1.0000 -0.0029 0.9782 0.9782 0.0000 + 11 H 1.0029 1.0000 -0.0029 0.9781 0.9781 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.3909 B( 0-C , 5-C ) : 1.3911 B( 0-C , 6-H ) : 0.9759 +B( 1-C , 2-C ) : 1.3911 B( 1-C , 7-H ) : 0.9760 B( 2-C , 3-C ) : 1.3912 +B( 2-C , 8-H ) : 0.9759 B( 3-C , 4-C ) : 1.3909 B( 3-C , 9-H ) : 0.9760 +B( 4-C , 5-C ) : 1.3912 B( 4-C , 10-H ) : 0.9759 B( 5-C , 11-H ) : 0.9759 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 0 sec + +Total time .... 0.629 sec +Sum of individual times .... 0.577 sec ( 91.8%) + +SCF preparation .... 0.413 sec ( 65.6%) +Fock matrix formation .... 0.129 sec ( 20.4%) + Startup .... 0.001 sec ( 0.9% of F) + Split-RI-J .... 0.038 sec ( 29.8% of F) + XC integration .... 0.111 sec ( 86.2% of F) + Basis function eval. .... 0.034 sec ( 30.8% of XC) + Density eval. .... 0.016 sec ( 14.7% of XC) + XC-Functional eval. .... 0.007 sec ( 6.1% of XC) + XC-Potential eval. .... 0.023 sec ( 21.1% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.003 sec ( 0.4%) +Total Energy calculation .... 0.002 sec ( 0.3%) +Population analysis .... 0.014 sec ( 2.3%) +Orbital Transformation .... 0.003 sec ( 0.5%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.004 sec ( 0.7%) +SOSCF solution .... 0.010 sec ( 1.5%) +Finished LeanSCF after 0.6 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 7.5 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.010723512 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -231.784913297149 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca.gbw +Number of atoms ... 12 +Number of basis functions ... 114 +Max core memory ... 4096 MB + +Electric properties: +Dipole moment ... YES +Quadrupole moment ... NO +Static polarizability (Dipole/Dipole) ... NO +Static polarizability (Dipole/Quad.) ... NO +Static polarizability (Quad./Quad.) ... NO +Static polarizability (Velocity) ... NO +Static hyperpolarizability ... NO + +Atomic electric properties: +Dipole moment ... NO +Quadrupole moment ... NO +Static polarizability ... NO + +Choice of electric origin ... Center of mass +Position of electric origin ... 0.000028 0.000012 0.000001 + +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 + +SCF SOC stabilization energy ... NO +Diagonal Born-Oppenheimer correction ... NO + +------------- +DIPOLE MOMENT +------------- + +Method : SCF +Type of density : Electron Density +Multiplicity : 1 +Irrep : 0 +Energy : -231.7741897853550483 Eh +Basis : AO + X Y Z +Electronic contribution: 0.000253814 -0.000130015 0.000008516 +Nuclear contribution : -0.000184582 -0.000078327 -0.000003744 + ----------------------------------------- +Total Dipole Moment : 0.000069231 -0.000208342 0.000004772 + ----------------------------------------- +Magnitude (a.u.) : 0.000219596 +Magnitude (Debye) : 0.000558168 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.187269 0.187187 0.093614 +Rotational constants in MHz : 5614.194283 5611.720565 2806.478577 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -0.000220 -0.000003 -0.000000 +x,y,z [Debye]: -0.000558 -0.000008 -0.000000 + + + +Dipole moment calculation done in 0.0 sec + +Maximum memory used throughout the entire PROP-calculation: 5.8 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca.bibtex that contains the list in bibtex format +You can import this file easily into all common literature databanks and citation aid programs + + +List of essential papers. We consider these as the minimum necessary citations + + 1. Neese, F. + Software update: the ORCA program system, version 6.0 + WIRES Comput. Molec. Sci. 2025 15(1), e70019 + doi.org/10.1002/wcms.7019 + +List of papers to cite with high priority. The work reported in these papers was absolutely +necessary for this run to complete. +Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers +Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. +Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited + + 1. Neese, F. + An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix + J. Comp. Chem. 2003 24(14), 1740-1747 + doi.org/10.1002/jcc.10318 + 2. Caldeweyher, E.; Bannwarth, C.; Grimme, S. + Extension of the D3 dispersion coefficient model + J. Chem. Phys. 2017 147 , 034112 + doi.org/10.1063/1.4993215 + 3. Caldeweyher, E.; Ehlert, S.; Hansen, A.; Neugebauer, H.; Spicher, S.; Bannwarth, C.; Grimme, S. + A generally applicable atomic-charge dependent London dispersion correction + J. Chem. Phys. 2019 150 , 154122 + doi.org/10.1063/1.5090222 + 4. Caldeweyher, E.; Mewes, J.; Ehlert, S.; Grimme, S. + Extension and evaluation of the D4 London-dispersion model for periodic systems + Phys. Chem. Chem. Phys. 2020 22(16), 8499-8512 + doi.org/10.1039/D0CP00502A + 5. Neese, F. + The SHARK Integral Generation and Digestion System + J. Comp. Chem. 2022 44(3), 381 + doi.org/10.1002/jcc.26942 + 6. Wittmann, L.; Gordiy, I.; Friede, M.; Helmich-Paris, B.; Grimme, S.; Hansen, A.; Bursch, M. + Extension of the D3 and D4 London Dispersion Corrections to the full Actinides Series + Phys. Chem. Chem. Phys. 2024 26(32), 21379-21394 + doi.org/10.1039/D4CP01514B + +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. + The ORCA program system + WIRES Comput. Molec. Sci. 2012 2(1), 73-78 + doi.org/10.1002/wcms.81 + 2. 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 + 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. + The ORCA quantum chemistry program package + J. Chem. Phys. 2020 152(22), 224108 + doi.org/10.1063/5.0004608 + 4. Neese, F. + Software update: The ORCA program system—Version 5.0 + WIRES Comput. Molec. Sci. 2022 12(1), e1606 + doi.org/10.1002/wcms.1606 + +List of optional additional citations + + 1. Neese, F. + Approximate second-order SCF convergence for spin unrestricted wavefunctions + Chem. Phys. Lett. 2000 325(1-3), 93-98 + doi.org/10.1016/s0009-2614(00)00662-x + +Timings for individual modules: + +Sum of individual times ... 26.419 sec (= 0.440 min) +Startup calculation ... 6.521 sec (= 0.109 min) 24.7 % +SCF iterations ... 13.137 sec (= 0.219 min) 49.7 % +Property calculations ... 0.716 sec (= 0.012 min) 2.7 % +SCF Gradient evaluation ... 6.012 sec (= 0.100 min) 22.8 % +Geometry relaxation ... 0.033 sec (= 0.001 min) 0.1 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 31 seconds 469 msec diff --git a/Butadien/p_{0,11}/orca_sscc.out b/Butadien/p_{0,11}/orca_sscc.out new file mode 100644 index 0000000..92c1e05 --- /dev/null +++ b/Butadien/p_{0,11}/orca_sscc.out @@ -0,0 +1,2297 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ,####, ,#, + ## ## ## ,#' ## #' '# #' ,# # + ## ## ####### ## ,######, #####, # + '#, ,#' ## ## '#, ,#' ,# #, #, # # + '#######' ## ## '#######' #' '# '####' # # + + + + ######################################################### + # -***- # + # Department of theory and spectroscopy # + # # + # Frank Neese # + # # + # Directorship, Architecture, Infrastructure # + # SHARK, DRIVERS # + # Core code/Algorithms in most modules # + # # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ######################################################### + + + Program Version 6.1.0 - RELEASE - + (GIT: $679e74b$) + ($2025-06-10 18:02:51 +0200$) + + + With contributions from (in alphabetic order): +[Max-Planck-Institut fuer Kohlenforschung] + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Dmytro Bykov : pre 5.0 version of the SCF Hessian + Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Pauline Colinet : FMM embedding + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme + Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Ingolf Harden : AUTO-CI MPn and infrastructure + Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT + Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 + Axel Koslowski : Symmetry handling + Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) + Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Spencer Leger : CASSCF response + Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON + Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file + Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS + Petra Pikulova : Analytic Raman intensities + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Shashank Vittal Rao : ES-AILFT, MagRelax + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path + Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants + Bernardo de Souza : ESD, SOC TD-DFT + Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C + Van Anh Tran : RI-MP2 g-tensors + Willem Van den Heuvel : Paramagnetic NMR + Zikuan Wang : NOTCH, Electric field optimization + Frank Wennmohs : Technical directorship and infrastructure + Hang Xu : AUTO-CI-Response properties + +[FACCTs GmbH] + Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, + Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev + + APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, + DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, + MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, + Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR + +[Other institutions] + V. Asgeirsson : NEB + Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 + Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED + Martin Brehm : Molecular dynamics + Ronald Cardenas : ETS/NOCV + Martina Colucci : COVALED + Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets + Marvin Friede : D4 for Fr, Ra, Ac-Lr + Lars Goerigk : TD-DFT with DH, B97 family of functionals + Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF + Waldemar Hujo : DFT-NL + H. Jonsson : NEB + Holger Kruse : gCP + Marcel Mueller : wB97X-3c, vDZP basis set + Hagen Neugebauer : wr2SCAN, Native XTB + Gianluca Regni : ADLD/ADEX + Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis + Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN + +We gratefully acknowledge several colleagues who have allowed us to +interface, adapt or use parts of their codes: + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Frank Weinhold : gennbo (NPA and NBO analysis) + Simon Mueller : openCOSMO-RS + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 7.0.0 + For citations please refer to: https://libxc.gitlab.io + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED + Core in use : SapphireRapids + Copyright (c) 2011-2014, The OpenBLAS Project + + + *********************************** + * Starting time: Thu Aug 27 13:46:08 2026 + * Host name: algochem-pc1 + * Process ID: 55164 + * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,11} + *********************************** + + + +*************************************** +The coordinates will be read from file: orca_opt.xyz +*************************************** + + +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: pcJ-3 + F. Jensen, Theor. Chem. Acc. 126, 371 (2010). + +----- AuxJ basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxC basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxJK basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxX basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +================================================================================ + INPUT FILE +================================================================================ +NAME = orca_sscc.inp +| 1> ! PBE pcJ-3 autoaux tightscf +| 2> +| 3> *xyzfile 0 1 orca_opt.xyz +| 4> +| 5> %PAL NPROCS 10 END +| 6> +| 7> %eprnmr +| 8> Nuclei = all H {ssall} +| 9> end +| 10> +| 11> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -1.035002 0.948265 -0.040349 + C 0.303733 1.371281 -0.012440 + C 1.338483 0.422672 0.027947 + C 1.035210 -0.948418 0.040357 + C -0.303661 -1.371038 0.012438 + C -1.338657 -0.422717 -0.027950 + H -1.846826 1.691330 -0.071919 + H 0.542139 2.446011 -0.022122 + H 2.388149 0.754313 0.049822 + H 1.846954 -1.691431 0.071923 + H -0.542289 -2.445787 0.022114 + H -2.388234 -0.754482 -0.049821 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.955870 1.791961 -0.076249 + 1 C 6.0000 0 12.011 0.573972 2.591346 -0.023508 + 2 C 6.0000 0 12.011 2.529366 0.798734 0.052812 + 3 C 6.0000 0 12.011 1.956263 -1.792250 0.076264 + 4 C 6.0000 0 12.011 -0.573836 -2.590886 0.023504 + 5 C 6.0000 0 12.011 -2.529695 -0.798819 -0.052818 + 6 H 1.0000 0 1.008 -3.489995 3.196151 -0.135907 + 7 H 1.0000 0 1.008 1.024494 4.622291 -0.041805 + 8 H 1.0000 0 1.008 4.512948 1.425445 0.094150 + 9 H 1.0000 0 1.008 3.490237 -3.196341 0.135915 + 10 H 1.0000 0 1.008 -1.024778 -4.621868 0.041789 + 11 H 1.0000 0 1.008 -4.513108 -1.425764 -0.094148 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.404255264815 0.00000000 0.00000000 + C 2 1 0 1.404349567291 119.96893176 0.00000000 + C 3 2 1 1.404284981309 120.04242253 0.00000000 + C 4 3 2 1.404265889923 119.97156261 0.00000000 + C 1 2 3 1.404261990709 120.00482157 0.00000000 + H 1 2 3 1.100999757539 120.01401750 179.99407101 + H 2 1 3 1.100897695002 120.02352046 180.00537525 + H 3 2 1 1.101028146807 119.97063153 179.99950751 + H 4 3 2 1.100905560010 119.99815208 179.99399654 + H 5 4 3 1.100964286597 120.01750761 179.99827319 + H 6 1 2 1.100980578755 120.01067204 179.99951283 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.653657872618 0.00000000 0.00000000 + C 2 1 0 2.653836078471 119.96893176 0.00000000 + C 3 2 1 2.653714028652 120.04242253 0.00000000 + C 4 3 2 2.653677951162 119.97156261 0.00000000 + C 1 2 3 2.653670582715 120.00482157 0.00000000 + H 1 2 3 2.080588015262 120.01401750 179.99407101 + H 2 1 3 2.080395145018 120.02352046 180.00537525 + H 3 2 1 2.080641663205 119.97063153 179.99950751 + H 4 3 2 2.080410007730 119.99815208 179.99399654 + H 5 4 3 2.080520984895 120.01750761 179.99827319 + H 6 1 2 2.080551772612 120.01067204 179.99951283 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} + Group 2 Type H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +--------------------------------- +AUXILIARY/C BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +---------------------------------- +AUXILIARY/JK BASIS SET INFORMATION +---------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +--------------------------------- +AUXILIARY/X BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS + -- RI-GTO INTEGRALS CHOSEN -- +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 12 +Number of basis functions ... 768 +Number of shells ... 240 +Maximum angular momentum ... 4 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 3918 + # of shells in Aux-J ... 894 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 3918 + # of shells in Aux-JK ... 894 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 3918 + # of shells in Aux-C ... 894 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 240 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 28920 +Shell pairs after pre-screening ... 23007 +Total number of primitive shell pairs ... 54801 +Primitive shell pairs kept ... 35433 + la=0 lb=0: 3189 shell pairs + la=1 lb=0: 5180 shell pairs + la=1 lb=1: 2157 shell pairs + la=2 lb=0: 3306 shell pairs + la=2 lb=1: 2740 shell pairs + la=2 lb=2: 914 shell pairs + la=3 lb=0: 1692 shell pairs + la=3 lb=1: 1404 shell pairs + la=3 lb=2: 892 shell pairs + la=3 lb=3: 246 shell pairs + la=4 lb=0: 486 shell pairs + la=4 lb=1: 384 shell pairs + la=4 lb=2: 258 shell pairs + la=4 lb=3: 138 shell pairs + la=4 lb=4: 21 shell pairs + +Checking whether 4 symmetric matrices of dimension 768 fit in memory +:Max Core in MB = 4096.00 + MB in use = 35.82 + MB left = 4060.18 + MB needed = 9.01 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.4 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.4 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.4 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 201.854816377019 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.892e-06 +Time for diagonalization ... 0.065 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.027 sec +Total time needed ... 0.095 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 +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 58418 +Total number of batches ... 918 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4868 +Grids setup in 0.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.8 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 67.3 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... PBE + PBE kappa parameter XKappa .... 0.804000 + PBE mue parameter XMuePBE .... 0.219520 + Correlation Functional Correlation .... PBE + PBE beta parameter CBetaPBE .... 0.066725 + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 6.400000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 3918 + + +General Settings: + Integral files IntName .... orca_sscc + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 42 + Basis Dimension Dim .... 768 + Nuclear Repulsion ENuc .... 201.8548163770 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 50 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.1 sec) +Making the grid ... done ( 0.0 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.1 sec) + promolecular density results + # of electrons = 41.997970543 + EX = -32.392001680 + EC = -1.364037827 + EX+EC = -33.756039507 +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.1 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.3 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** +Finished Guess after 0.9 sec +Maximum memory used throughout the entire GUESS-calculation: 58.4 MB + + + ************************************************************ + * Program running with 10 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 -231.9050783257982573 0.00e+00 7.98e-04 2.11e-02 1.30e-01 0.700 1.4 + 2 -231.9701687552942815 -6.51e-02 5.82e-04 1.29e-02 5.98e-02 0.700 1.5 + ***Turning on AO-DIIS*** + 3 -231.9933986126519301 -2.32e-02 2.61e-04 6.45e-03 1.85e-02 0.700 1.4 + 4 -232.0069945702011580 -1.36e-02 4.66e-04 1.14e-02 9.76e-03 0.000 1.3 + 5 -232.0377717957533434 -3.08e-02 9.91e-05 2.16e-03 5.38e-03 0.000 1.4 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -232.0380625517664441 -2.91e-04 3.67e-05 5.54e-04 1.10e-03 1.4 + *** Restarting incremental Fock matrix formation *** + 7 -232.0380814253140045 -1.89e-05 2.76e-05 4.78e-04 2.93e-04 1.3 + 8 -232.0380830028632033 -1.58e-06 5.51e-06 1.19e-04 1.00e-04 1.1 + 9 -232.0380829480174896 5.48e-08 4.56e-06 7.43e-05 7.62e-05 1.1 + 10 -232.0380831994228004 -2.51e-07 8.26e-07 1.14e-05 2.34e-05 1.1 + 11 -232.0380834505502605 -2.51e-07 9.32e-07 1.32e-05 8.99e-06 1.1 + 12 -232.0380833088660495 1.42e-07 1.62e-06 2.99e-05 7.62e-07 1.0 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -232.03808336944618 Eh -6314.07725 eV + +Components: +Nuclear Repulsion : 201.85481637701943 Eh 5492.74880 eV +Electronic Energy : -433.89289974646562 Eh -11806.82605 eV +One Electron Energy: -711.14936236915014 Eh -19351.35795 eV +Two Electron Energy: 277.25646262268452 Eh 7544.53190 eV + +Virial components: +Potential Energy : -462.76552171280366 Eh -12592.49004 eV +Kinetic Energy : 230.72743834335748 Eh 6278.41279 eV +Virial Ratio : 2.00568049051946 + +DFT components: +N(Alpha) : 21.000015044664 electrons +N(Beta) : 21.000015044664 electrons +N(Total) : 42.000030089329 electrons +E(X) : -33.052376210384 Eh +E(C) : -1.367322386757 Eh +E(XC) : -34.419698597141 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.4168e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.9931e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.6203e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.0995e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 7.6242e-07 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.3717e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.895617 -269.2734 + 1 2.0000 -9.895435 -269.2685 + 2 2.0000 -9.895430 -269.2683 + 3 2.0000 -9.895064 -269.2584 + 4 2.0000 -9.895059 -269.2583 + 5 2.0000 -9.894877 -269.2533 + 6 2.0000 -0.775416 -21.1001 + 7 2.0000 -0.674385 -18.3510 + 8 2.0000 -0.674335 -18.3496 + 9 2.0000 -0.542057 -14.7501 + 10 2.0000 -0.542005 -14.7487 + 11 2.0000 -0.469601 -12.7785 + 12 2.0000 -0.409340 -11.1387 + 13 2.0000 -0.398517 -10.8442 + 14 2.0000 -0.373700 -10.1689 + 15 2.0000 -0.373589 -10.1659 + 16 2.0000 -0.331133 -9.0106 + 17 2.0000 -0.301847 -8.2137 + 18 2.0000 -0.301786 -8.2120 + 19 2.0000 -0.232314 -6.3216 + 20 2.0000 -0.232272 -6.3204 + 21 0.0000 -0.046954 -1.2777 + 22 0.0000 -0.046931 -1.2771 + 23 0.0000 -0.009703 -0.2640 + 24 0.0000 0.012759 0.3472 + 25 0.0000 0.012768 0.3474 + 26 0.0000 0.037038 1.0078 + 27 0.0000 0.037049 1.0082 + 28 0.0000 0.056429 1.5355 + 29 0.0000 0.062222 1.6931 + 30 0.0000 0.070867 1.9284 + 31 0.0000 0.087406 2.3784 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.103396 + 1 C : -0.103263 + 2 C : -0.102592 + 3 C : -0.103743 + 4 C : -0.102967 + 5 C : -0.102908 + 6 H : 0.103098 + 7 H : 0.103177 + 8 H : 0.103121 + 9 H : 0.103172 + 10 H : 0.103145 + 11 H : 0.103156 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.165719 s : 3.165719 + pz : 0.946497 p : 2.826161 + px : 0.944075 + py : 0.935588 + dz2 : 0.006344 d : 0.102667 + dxz : 0.014695 + dyz : 0.016291 + dx2y2 : 0.023260 + dxy : 0.042077 + f0 : 0.001274 f : 0.008352 + f+1 : 0.000797 + f-1 : 0.000782 + f+2 : 0.001198 + f-2 : 0.000311 + f+3 : 0.002189 + f-3 : 0.001802 + g0 : 0.000013 g : 0.000496 + g+1 : 0.000025 + g-1 : 0.000027 + g+2 : 0.000031 + g-2 : 0.000034 + g+3 : 0.000031 + g-3 : 0.000053 + g+4 : 0.000154 + g-4 : 0.000129 + + 1 C s : 3.165629 s : 3.165629 + pz : 0.946431 p : 2.826235 + px : 0.896775 + py : 0.983029 + dz2 : 0.006362 d : 0.102557 + dxz : 0.023559 + dyz : 0.007341 + dx2y2 : 0.038806 + dxy : 0.026488 + f0 : 0.001268 f : 0.008347 + f+1 : 0.000730 + f-1 : 0.000855 + f+2 : 0.000464 + f-2 : 0.001043 + f+3 : 0.002189 + f-3 : 0.001797 + g0 : 0.000013 g : 0.000496 + g+1 : 0.000035 + g-1 : 0.000016 + g+2 : 0.000033 + g-2 : 0.000031 + g+3 : 0.000031 + g-3 : 0.000053 + g+4 : 0.000139 + g-4 : 0.000144 + + 2 C s : 3.165266 s : 3.165266 + pz : 0.946382 p : 2.825781 + px : 0.978833 + py : 0.900567 + dz2 : 0.006377 d : 0.102700 + dxz : 0.008127 + dyz : 0.022822 + dx2y2 : 0.035925 + dxy : 0.029450 + f0 : 0.001270 f : 0.008349 + f+1 : 0.000847 + f-1 : 0.000733 + f+2 : 0.000602 + f-2 : 0.000906 + f+3 : 0.002190 + f-3 : 0.001800 + g0 : 0.000013 g : 0.000496 + g+1 : 0.000017 + g-1 : 0.000034 + g+2 : 0.000033 + g-2 : 0.000032 + g+3 : 0.000031 + g-3 : 0.000053 + g+4 : 0.000131 + g-4 : 0.000151 + + 3 C s : 3.166090 s : 3.166090 + pz : 0.946582 p : 2.826243 + px : 0.944077 + py : 0.935584 + dz2 : 0.006338 d : 0.102563 + dxz : 0.014688 + dyz : 0.016282 + dx2y2 : 0.023254 + dxy : 0.042001 + f0 : 0.001273 f : 0.008351 + f+1 : 0.000797 + f-1 : 0.000782 + f+2 : 0.001198 + f-2 : 0.000310 + f+3 : 0.002189 + f-3 : 0.001801 + g0 : 0.000013 g : 0.000496 + g+1 : 0.000025 + g-1 : 0.000027 + g+2 : 0.000031 + g-2 : 0.000034 + g+3 : 0.000031 + g-3 : 0.000053 + g+4 : 0.000154 + g-4 : 0.000129 + + 4 C s : 3.165276 s : 3.165276 + pz : 0.946347 p : 2.826199 + px : 0.896740 + py : 0.983111 + dz2 : 0.006368 d : 0.102648 + dxz : 0.023572 + dyz : 0.007344 + dx2y2 : 0.038854 + dxy : 0.026509 + f0 : 0.001268 f : 0.008348 + f+1 : 0.000730 + f-1 : 0.000855 + f+2 : 0.000465 + f-2 : 0.001043 + f+3 : 0.002190 + f-3 : 0.001798 + g0 : 0.000013 g : 0.000496 + g+1 : 0.000035 + g-1 : 0.000016 + g+2 : 0.000033 + g-2 : 0.000031 + g+3 : 0.000031 + g-3 : 0.000053 + g+4 : 0.000139 + g-4 : 0.000144 + + 5 C s : 3.165650 s : 3.165650 + pz : 0.946461 p : 2.825808 + px : 0.978765 + py : 0.900582 + dz2 : 0.006371 d : 0.102607 + dxz : 0.008123 + dyz : 0.022810 + dx2y2 : 0.035874 + dxy : 0.029429 + f0 : 0.001270 f : 0.008348 + f+1 : 0.000847 + f-1 : 0.000733 + f+2 : 0.000602 + f-2 : 0.000906 + f+3 : 0.002189 + f-3 : 0.001800 + g0 : 0.000013 g : 0.000496 + g+1 : 0.000017 + g-1 : 0.000034 + g+2 : 0.000033 + g-2 : 0.000032 + g+3 : 0.000031 + g-3 : 0.000053 + g+4 : 0.000131 + g-4 : 0.000151 + + 6 H s : 0.850480 s : 0.850480 + pz : 0.018206 p : 0.042703 + px : 0.012336 + py : 0.012161 + dz2 : 0.000205 d : 0.003692 + dxz : 0.000794 + dyz : 0.000672 + dx2y2 : 0.001538 + dxy : 0.000483 + f0 : 0.000006 f : 0.000027 + f+1 : 0.000000 + f-1 : 0.000001 + f+2 : 0.000001 + f-2 : 0.000009 + f+3 : 0.000006 + f-3 : 0.000004 + + 7 H s : 0.850401 s : 0.850401 + pz : 0.018198 p : 0.042704 + px : 0.011311 + py : 0.013195 + dz2 : 0.000203 d : 0.003691 + dxz : 0.000102 + dyz : 0.001367 + dx2y2 : 0.000666 + dxy : 0.001354 + f0 : 0.000006 f : 0.000027 + f+1 : 0.000001 + f-1 : 0.000000 + f+2 : 0.000007 + f-2 : 0.000002 + f+3 : 0.000006 + f-3 : 0.000004 + + 8 H s : 0.850456 s : 0.850456 + pz : 0.018202 p : 0.042703 + px : 0.013091 + py : 0.011410 + dz2 : 0.000204 d : 0.003694 + dxz : 0.001304 + dyz : 0.000163 + dx2y2 : 0.000827 + dxy : 0.001195 + f0 : 0.000006 f : 0.000027 + f+1 : 0.000000 + f-1 : 0.000001 + f+2 : 0.000006 + f-2 : 0.000003 + f+3 : 0.000006 + f-3 : 0.000004 + + 9 H s : 0.850407 s : 0.850407 + pz : 0.018208 p : 0.042702 + px : 0.012334 + py : 0.012160 + dz2 : 0.000205 d : 0.003692 + dxz : 0.000794 + dyz : 0.000672 + dx2y2 : 0.001538 + dxy : 0.000483 + f0 : 0.000006 f : 0.000027 + f+1 : 0.000000 + f-1 : 0.000000 + f+2 : 0.000001 + f-2 : 0.000009 + f+3 : 0.000006 + f-3 : 0.000004 + + 10 H s : 0.850433 s : 0.850433 + pz : 0.018197 p : 0.042704 + px : 0.011312 + py : 0.013195 + dz2 : 0.000202 d : 0.003691 + dxz : 0.000102 + dyz : 0.001366 + dx2y2 : 0.000666 + dxy : 0.001354 + f0 : 0.000006 f : 0.000027 + f+1 : 0.000001 + f-1 : 0.000000 + f+2 : 0.000007 + f-2 : 0.000002 + f+3 : 0.000006 + f-3 : 0.000004 + + 11 H s : 0.850424 s : 0.850424 + pz : 0.018203 p : 0.042699 + px : 0.013088 + py : 0.011408 + dz2 : 0.000204 d : 0.003694 + dxz : 0.001304 + dyz : 0.000163 + dx2y2 : 0.000828 + dxy : 0.001195 + f0 : 0.000006 f : 0.000027 + f+1 : 0.000000 + f-1 : 0.000001 + f+2 : 0.000006 + f-2 : 0.000003 + f+3 : 0.000006 + f-3 : 0.000004 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.086448 + 1 C : 0.086587 + 2 C : 0.086461 + 3 C : 0.086541 + 4 C : 0.086514 + 5 C : 0.086500 + 6 H : -0.086488 + 7 H : -0.086534 + 8 H : -0.086494 + 9 H : -0.086529 + 10 H : -0.086516 + 11 H : -0.086491 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.603928 s : 2.603928 + pz : 0.777897 p : 2.736563 + px : 0.977707 + py : 0.980958 + dz2 : 0.041652 d : 0.520081 + dxz : 0.057847 + dyz : 0.064851 + dx2y2 : 0.144536 + dxy : 0.211195 + f0 : 0.002566 f : 0.050501 + f+1 : 0.003395 + f-1 : 0.003420 + f+2 : 0.009412 + f-2 : 0.002590 + f+3 : 0.016211 + f-3 : 0.012907 + g0 : 0.000081 g : 0.002479 + g+1 : 0.000288 + g-1 : 0.000310 + g+2 : 0.000355 + g-2 : 0.000330 + g+3 : 0.000051 + g-3 : 0.000081 + g+4 : 0.000653 + g-4 : 0.000332 + + 1 C s : 2.603927 s : 2.603927 + pz : 0.777960 p : 2.736575 + px : 0.995654 + py : 0.962962 + dz2 : 0.041778 d : 0.519940 + dxz : 0.097254 + dyz : 0.025284 + dx2y2 : 0.199569 + dxy : 0.156055 + f0 : 0.002554 f : 0.050492 + f+1 : 0.003559 + f-1 : 0.003271 + f+2 : 0.003783 + f-2 : 0.008222 + f+3 : 0.016197 + f-3 : 0.012907 + g0 : 0.000083 g : 0.002479 + g+1 : 0.000405 + g-1 : 0.000190 + g+2 : 0.000334 + g-2 : 0.000351 + g+3 : 0.000052 + g-3 : 0.000081 + g+4 : 0.000462 + g-4 : 0.000521 + + 2 C s : 2.603925 s : 2.603925 + pz : 0.777929 p : 2.736524 + px : 0.964367 + py : 0.994228 + dz2 : 0.041746 d : 0.520117 + dxz : 0.028751 + dyz : 0.093896 + dx2y2 : 0.189384 + dxy : 0.166340 + f0 : 0.002559 f : 0.050493 + f+1 : 0.003276 + f-1 : 0.003547 + f+2 : 0.004834 + f-2 : 0.007168 + f+3 : 0.016196 + f-3 : 0.012914 + g0 : 0.000082 g : 0.002479 + g+1 : 0.000200 + g-1 : 0.000396 + g+2 : 0.000338 + g-2 : 0.000347 + g+3 : 0.000051 + g-3 : 0.000081 + g+4 : 0.000360 + g-4 : 0.000623 + + 3 C s : 2.603923 s : 2.603923 + pz : 0.777945 p : 2.736604 + px : 0.977712 + py : 0.980947 + dz2 : 0.041638 d : 0.519957 + dxz : 0.057826 + dyz : 0.064822 + dx2y2 : 0.144522 + dxy : 0.211150 + f0 : 0.002566 f : 0.050495 + f+1 : 0.003394 + f-1 : 0.003420 + f+2 : 0.009414 + f-2 : 0.002586 + f+3 : 0.016209 + f-3 : 0.012906 + g0 : 0.000081 g : 0.002479 + g+1 : 0.000288 + g-1 : 0.000310 + g+2 : 0.000355 + g-2 : 0.000330 + g+3 : 0.000051 + g-3 : 0.000081 + g+4 : 0.000652 + g-4 : 0.000332 + + 4 C s : 2.603931 s : 2.603931 + pz : 0.777909 p : 2.736527 + px : 0.995700 + py : 0.962918 + dz2 : 0.041792 d : 0.520053 + dxz : 0.097307 + dyz : 0.025276 + dx2y2 : 0.199593 + dxy : 0.156085 + f0 : 0.002554 f : 0.050496 + f+1 : 0.003560 + f-1 : 0.003271 + f+2 : 0.003786 + f-2 : 0.008221 + f+3 : 0.016198 + f-3 : 0.012907 + g0 : 0.000083 g : 0.002479 + g+1 : 0.000405 + g-1 : 0.000190 + g+2 : 0.000334 + g-2 : 0.000351 + g+3 : 0.000051 + g-3 : 0.000081 + g+4 : 0.000462 + g-4 : 0.000521 + + 5 C s : 2.603919 s : 2.603919 + pz : 0.777976 p : 2.736577 + px : 0.964398 + py : 0.994203 + dz2 : 0.041736 d : 0.520032 + dxz : 0.028755 + dyz : 0.093849 + dx2y2 : 0.189353 + dxy : 0.166339 + f0 : 0.002559 f : 0.050493 + f+1 : 0.003277 + f-1 : 0.003547 + f+2 : 0.004833 + f-2 : 0.007169 + f+3 : 0.016195 + f-3 : 0.012914 + g0 : 0.000082 g : 0.002479 + g+1 : 0.000200 + g-1 : 0.000396 + g+2 : 0.000338 + g-2 : 0.000347 + g+3 : 0.000051 + g-3 : 0.000081 + g+4 : 0.000361 + g-4 : 0.000623 + + 6 H s : 0.798830 s : 0.798830 + pz : 0.065090 p : 0.227376 + px : 0.083839 + py : 0.078447 + dz2 : 0.004400 d : 0.058652 + dxz : 0.010261 + dyz : 0.008615 + dx2y2 : 0.022013 + dxy : 0.013363 + f0 : 0.000201 f : 0.001629 + f+1 : 0.000101 + f-1 : 0.000091 + f+2 : 0.000011 + f-2 : 0.000340 + f+3 : 0.000483 + f-3 : 0.000402 + + 7 H s : 0.798852 s : 0.798852 + pz : 0.065066 p : 0.227392 + px : 0.053435 + py : 0.108891 + dz2 : 0.004378 d : 0.058661 + dxz : 0.000976 + dyz : 0.017910 + dx2y2 : 0.014874 + dxy : 0.020524 + f0 : 0.000202 f : 0.001630 + f+1 : 0.000044 + f-1 : 0.000146 + f+2 : 0.000283 + f-2 : 0.000067 + f+3 : 0.000484 + f-3 : 0.000403 + + 8 H s : 0.798816 s : 0.798816 + pz : 0.065070 p : 0.227394 + px : 0.106215 + py : 0.056109 + dz2 : 0.004388 d : 0.058656 + dxz : 0.017079 + dyz : 0.001800 + dx2y2 : 0.016200 + dxy : 0.019190 + f0 : 0.000202 f : 0.001629 + f+1 : 0.000142 + f-1 : 0.000049 + f+2 : 0.000232 + f-2 : 0.000118 + f+3 : 0.000484 + f-3 : 0.000402 + + 9 H s : 0.798846 s : 0.798846 + pz : 0.065110 p : 0.227393 + px : 0.083838 + py : 0.078445 + dz2 : 0.004400 d : 0.058660 + dxz : 0.010264 + dyz : 0.008618 + dx2y2 : 0.022014 + dxy : 0.013364 + f0 : 0.000201 f : 0.001630 + f+1 : 0.000101 + f-1 : 0.000091 + f+2 : 0.000011 + f-2 : 0.000340 + f+3 : 0.000484 + f-3 : 0.000402 + + 10 H s : 0.798841 s : 0.798841 + pz : 0.065051 p : 0.227388 + px : 0.053439 + py : 0.108899 + dz2 : 0.004378 d : 0.058657 + dxz : 0.000977 + dyz : 0.017905 + dx2y2 : 0.014876 + dxy : 0.020522 + f0 : 0.000202 f : 0.001629 + f+1 : 0.000044 + f-1 : 0.000146 + f+2 : 0.000283 + f-2 : 0.000067 + f+3 : 0.000483 + f-3 : 0.000403 + + 11 H s : 0.798820 s : 0.798820 + pz : 0.065082 p : 0.227386 + px : 0.106199 + py : 0.056104 + dz2 : 0.004387 d : 0.058657 + dxz : 0.017080 + dyz : 0.001801 + dx2y2 : 0.016202 + dxy : 0.019186 + f0 : 0.000202 f : 0.001629 + f+1 : 0.000142 + f-1 : 0.000049 + f+2 : 0.000232 + f-2 : 0.000119 + f+3 : 0.000484 + f-3 : 0.000402 + + + + ***************************** + * 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 C 6.1034 6.0000 -0.1034 3.9937 3.9937 0.0000 + 1 C 6.1033 6.0000 -0.1033 3.9939 3.9939 -0.0000 + 2 C 6.1026 6.0000 -0.1026 3.9938 3.9938 -0.0000 + 3 C 6.1037 6.0000 -0.1037 3.9941 3.9941 -0.0000 + 4 C 6.1030 6.0000 -0.1030 3.9935 3.9935 0.0000 + 5 C 6.1029 6.0000 -0.1029 3.9941 3.9941 0.0000 + 6 H 0.8969 1.0000 0.1031 1.0213 1.0213 0.0000 + 7 H 0.8968 1.0000 0.1032 1.0214 1.0214 -0.0000 + 8 H 0.8969 1.0000 0.1031 1.0213 1.0213 -0.0000 + 9 H 0.8968 1.0000 0.1032 1.0214 1.0214 -0.0000 + 10 H 0.8969 1.0000 0.1031 1.0213 1.0213 0.0000 + 11 H 0.8968 1.0000 0.1032 1.0214 1.0214 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.4196 B( 0-C , 5-C ) : 1.4199 B( 0-C , 6-H ) : 0.9850 +B( 1-C , 2-C ) : 1.4198 B( 1-C , 7-H ) : 0.9850 B( 2-C , 3-C ) : 1.4199 +B( 2-C , 8-H ) : 0.9850 B( 3-C , 4-C ) : 1.4197 B( 3-C , 9-H ) : 0.9850 +B( 4-C , 5-C ) : 1.4197 B( 4-C , 10-H ) : 0.9850 B( 5-C , 11-H ) : 0.9851 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 16 sec + +Total time .... 16.966 sec +Sum of individual times .... 16.121 sec ( 95.0%) + +SCF preparation .... 0.492 sec ( 2.9%) +Fock matrix formation .... 13.153 sec ( 77.5%) + Startup .... 0.042 sec ( 0.3% of F) + Split-RI-J .... 10.542 sec ( 80.1% of F) + XC integration .... 3.209 sec ( 24.4% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.485 sec ( 15.1% of XC) + Density eval. .... 0.889 sec ( 27.7% of XC) + XC-Functional eval. .... 0.024 sec ( 0.7% of XC) + XC-Potential eval. .... 1.444 sec ( 45.0% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.189 sec ( 1.1%) +Total Energy calculation .... 0.073 sec ( 0.4%) +Population analysis .... 0.105 sec ( 0.6%) +Orbital Transformation .... 0.282 sec ( 1.7%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 1.143 sec ( 6.7%) +SOSCF solution .... 0.685 sec ( 4.0%) +Finished LeanSCF after 17.0 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 74.8 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 12 +Number of basis functions ... 768 +Max core memory ... 4096 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... NO +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... YES ( 6 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... YES ( 6 nuclei) +Geometric perturbations ... NO ( 12 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.0000, 0.0000, 0.0000) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Nucleus-Orbit integrals done ( 0.6 sec) +Calculating integrals ... SD/FC/EFG integrals done ( 0.5 sec) + +Property integrals calculated in 1.1 sec + +Maximum memory used throughout the entire PROPINT-calculation: 73.9 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -232.038083369446 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 12 +Number of basis functions ... 768 +Max core memory ... 4096 MB + +Electric field perturbation ... NO +Quadrupolar field perturbation ... NO +Magnetic field perturbation (no GIAO) ... NO +Magnetic field perturbation (with GIAO) ... NO +Linear momentum (velocity) perturbation ... NO +Spin-orbit coupling perturbation ... NO +Choice of electric origin ... Center of mass +Position of electric origin ... 0.000028 0.000012 0.000001 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 36 perturbations) +Nucleus-orbit perturbations ... YES ( 12 perturbations) +Spin-dipole/Fermi contact perturbations ... YES ( 28 perturbations) + +Total number of real perturbations ... 0 +Total number of imaginary perturbations ... 12 +Total number of triplet perturbations ... 28 +Total number of SOC perturbations ... 0 + +Using XC Grid ... (orca_sscc.grid_cpscf.tmp) +Recalculating density on grid ... (orca_sscc.grho_cpscf0.tmp) done +Calculating the xc-kernel ... (orca_sscc.fxc_cpscf0.tmp) done + + *************************** + * IMAGINARY PERTURBATIONS * + *************************** + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 768 +Dimension of the CPSCF-problem ... 15687 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 12 +Perturbation type ... IMAGINARY + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 3.2797e-17 ( 0.2 sec 12/ 12 done) + +CP-SCF equations solved in 0.2 sec +Response densities calculated in 0.1 sec + + ************************* + * TRIPLET PERTURBATIONS * + ************************* + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 768 +Dimension of the CPSCF-problem ... 15687 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 28 +Perturbation type ... TRIPLET + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 6.3467e-01 ( 2.5 sec 0/ 28 done) + ITERATION 1: ||err||_max = 6.1261e-02 ( 2.9 sec 0/ 28 done) + ITERATION 2: ||err||_max = 1.8645e-02 ( 3.6 sec 0/ 28 done) + ITERATION 3: ||err||_max = 2.3555e-03 ( 3.8 sec 6/ 28 done) + ITERATION 4: ||err||_max = 2.8016e-04 ( 2.8 sec 24/ 28 done) + ITERATION 5: ||err||_max = 2.6394e-05 ( 0.5 sec 28/ 28 done) + +CP-SCF equations solved in 16.1 sec +Response densities calculated in 0.0 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 315.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 12 +Number of basis functions ... 768 +Max core memory ... 4096 MB + +Electric properties: +Dipole moment ... YES +Quadrupole moment ... NO +Static polarizability (Dipole/Dipole) ... NO +Static polarizability (Dipole/Quad.) ... NO +Static polarizability (Quad./Quad.) ... NO +Static polarizability (Velocity) ... NO +Static hyperpolarizability ... NO + +Atomic electric properties: +Dipole moment ... NO +Quadrupole moment ... NO +Static polarizability ... NO + +Choice of electric origin ... Center of mass +Position of electric origin ... 0.000028 0.000012 0.000001 + +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 ... YES ( 6 nuclei, 12 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 + +SCF SOC stabilization energy ... NO +Diagonal Born-Oppenheimer correction ... NO + +------------- +DIPOLE MOMENT +------------- + +Method : SCF +Type of density : Electron Density +Multiplicity : 1 +Irrep : 0 +Energy : -232.0380833694461842 Eh +Basis : AO + X Y Z +Electronic contribution: 0.000177258 0.000076171 0.000004573 +Nuclear contribution : -0.000184360 -0.000078764 -0.000005193 + ----------------------------------------- +Total Dipole Moment : -0.000007101 -0.000002593 -0.000000620 + ----------------------------------------- +Magnitude (a.u.) : 0.000007585 +Magnitude (Debye) : 0.000019280 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.187269 0.187187 0.093614 +Rotational constants in MHz : 5614.194094 5611.718802 2806.478088 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -0.000000 0.000008 -0.000000 +x,y,z [Debye]: -0.000001 0.000019 -0.000001 + + + +Dipole moment calculation done in 0.0 sec + + +----------------------------------------------------------------------- + NMR SPIN-SPIN COUPLING CONSTANTS + ================================ + + Number of nuclear pairs to calculate something: 12 + ---- + Number of nuclear pairs to calculate DSO terms: 12 + Number of nuclear pairs to calculate PSO terms: 12 + Number of nuclear pairs to calculate FC terms: 12 + Number of nuclear pairs to calculate SD terms: 12 + Number of nuclear pairs to calculate SD/FC terms: 12 +----------------------------------------------------------------------- + +Performing DSO num. integration ... done ( 0.2 sec) + +Processing PSO nuclear pairs ... done ( 0.4 sec) +Processing SD/FC nuclear pairs ... done ( 0.5 sec) + +----------------------------------------------------------- + NUCLEUS A = H 6 NUCLEUS B = H 7 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5058 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.9938 -1.4978 0.1332 + 5.6824 -2.9715 0.1682 + 0.0279 -0.0147 -1.3724 +Paramagnetic contribution to J (Hz): + -2.2257 2.2391 -0.1135 + -5.3593 2.2220 -0.1553 + -0.0021 0.0383 0.9427 +Fermi-contact contribution to J (Hz): + 7.9522 0.0000 0.0000 + 0.0000 7.9522 0.0000 + 0.0000 0.0000 7.9522 +Spin-dipolar contribution to J (Hz): + 0.1758 -0.1971 0.0092 + 0.2352 0.1209 0.0031 + 0.0032 -0.0079 -0.0749 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1994 -0.0703 -0.0095 + -0.0703 0.0002 0.0013 + -0.0095 0.0013 0.1992 + +Total spin-spin coupling tensor J (Hz): + 8.6968 0.4740 0.0193 + 0.4880 7.3239 0.0173 + 0.0194 0.0170 7.6467 + + Diagonalized JT*J matrix: + + J[6,7](DSO) -3.633 -1.373 3.657 iso= -0.450 + J[6,7](PSO) 2.716 0.943 -2.720 iso= 0.313 + J[6,7](FC) 7.952 7.952 7.952 iso= 7.952 + J[6,7](SD) 0.115 -0.075 0.182 iso= 0.074 + J[6,7](SD/FC) 0.022 0.199 -0.222 iso= 0.000 + --------------- --------------- --------------- --------------- + J[6,7](Total) 7.172 7.646 8.849 iso= 7.889 + + + +----------------------------------------------------------- + NUCLEUS A = H 6 NUCLEUS B = H 8 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3391 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.6319 -1.9024 0.1178 + 0.1313 -3.1747 0.0074 + 0.0880 -0.0444 -2.8935 +Paramagnetic contribution to J (Hz): + -0.5243 1.8013 -0.1119 + -0.1154 3.0994 -0.0069 + -0.0838 0.0419 2.8252 +Fermi-contact contribution to J (Hz): + 1.6256 0.0000 0.0000 + 0.0000 1.6256 0.0000 + 0.0000 0.0000 1.6256 +Spin-dipolar contribution to J (Hz): + 0.0043 -0.0607 0.0009 + 0.0645 0.0123 0.0015 + -0.0009 -0.0015 0.0042 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.3342 0.1029 -0.0157 + 0.1029 0.1075 0.0042 + -0.0157 0.0042 0.2270 + +Total spin-spin coupling tensor J (Hz): + 1.4033 -0.0588 -0.0088 + 0.1832 1.6701 0.0062 + -0.0123 0.0002 1.7884 + + Diagonalized JT*J matrix: + + J[6,8](DSO) 0.824 -3.364 -2.896 iso= -1.812 + J[6,8](PSO) -0.707 3.280 2.828 iso= 1.800 + J[6,8](FC) 1.626 1.626 1.626 iso= 1.626 + J[6,8](SD) 0.004 0.013 0.004 iso= 0.007 + J[6,8](SD/FC) -0.357 0.129 0.227 iso= 0.000 + --------------- --------------- --------------- --------------- + J[6,8](Total) 1.390 1.683 1.789 iso= 1.621 + + + +----------------------------------------------------------- + NUCLEUS A = H 6 NUCLEUS B = H 10 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3389 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.9899 -0.1869 0.0003 + -2.2220 0.4494 -0.1057 + 0.0302 -0.0539 -2.8940 +Paramagnetic contribution to J (Hz): + 2.9236 0.1875 -0.0003 + 2.1057 -0.3504 0.1003 + -0.0285 0.0514 2.8257 +Fermi-contact contribution to J (Hz): + 1.6275 0.0000 0.0000 + 0.0000 1.6275 0.0000 + 0.0000 0.0000 1.6275 +Spin-dipolar contribution to J (Hz): + 0.0119 0.0653 -0.0007 + -0.0600 0.0045 -0.0015 + 0.0009 0.0016 0.0041 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0858 0.1396 -0.0055 + 0.1396 -0.3129 0.0113 + -0.0055 0.0113 0.2273 + +Total spin-spin coupling tensor J (Hz): + 1.6589 0.2054 -0.0062 + -0.0368 1.4180 0.0043 + -0.0028 0.0104 1.7906 + + Diagonalized JT*J matrix: + + J[6,10](DSO) 0.824 -3.363 -2.896 iso= -1.812 + J[6,10](PSO) -0.707 3.279 2.827 iso= 1.800 + J[6,10](FC) 1.627 1.627 1.627 iso= 1.627 + J[6,10](SD) 0.004 0.013 0.004 iso= 0.007 + J[6,10](SD/FC) -0.356 0.129 0.228 iso= 0.000 + --------------- --------------- --------------- --------------- + J[6,10](Total) 1.392 1.685 1.791 iso= 1.623 + + + +----------------------------------------------------------- + NUCLEUS A = H 6 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5051 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.2899 5.1287 -0.1241 + -2.0537 3.3182 -0.1211 + -0.0188 0.0619 -1.3720 +Paramagnetic contribution to J (Hz): + 2.4587 -4.9466 0.1113 + 2.6536 -2.4677 0.1176 + -0.0002 -0.0760 0.9413 +Fermi-contact contribution to J (Hz): + 7.9974 0.0000 0.0000 + 0.0000 7.9974 0.0000 + 0.0000 0.0000 7.9974 +Spin-dipolar contribution to J (Hz): + 0.1194 0.2293 0.0016 + -0.2012 0.1805 -0.0088 + 0.0079 0.0019 -0.0756 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0084 -0.0487 -0.0042 + -0.0487 -0.2061 0.0050 + -0.0042 0.0050 0.1976 + +Total spin-spin coupling tensor J (Hz): + 7.2940 0.3628 -0.0155 + 0.3500 8.8221 -0.0073 + -0.0154 -0.0072 7.6887 + + Diagonalized JT*J matrix: + + J[6,11](DSO) -3.632 -1.371 3.659 iso= -0.448 + J[6,11](PSO) 2.714 0.940 -2.722 iso= 0.311 + J[6,11](FC) 7.997 7.997 7.997 iso= 7.997 + J[6,11](SD) 0.116 -0.076 0.184 iso= 0.075 + J[6,11](SD/FC) 0.019 0.198 -0.217 iso= -0.000 + --------------- --------------- --------------- --------------- + J[6,11](Total) 7.215 7.689 8.901 iso= 7.935 + + + +----------------------------------------------------------- + NUCLEUS A = H 7 NUCLEUS B = H 8 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5049 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.3296 -7.2210 0.1494 + -0.0378 -0.3058 -0.0166 + 0.0439 -0.1998 -1.3659 +Paramagnetic contribution to J (Hz): + -0.2397 6.5063 -0.1256 + -1.0947 0.2336 -0.0176 + -0.0140 0.1763 0.9365 +Fermi-contact contribution to J (Hz): + 7.9695 0.0000 0.0000 + 0.0000 7.9695 0.0000 + 0.0000 0.0000 7.9695 +Spin-dipolar contribution to J (Hz): + 0.1531 -0.2475 0.0095 + 0.1817 0.1475 0.0014 + 0.0032 -0.0096 -0.0767 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1119 0.1215 -0.0097 + 0.1215 -0.0858 0.0073 + -0.0097 0.0073 0.1977 + +Total spin-spin coupling tensor J (Hz): + 8.1005 -0.8407 0.0237 + -0.8293 7.9589 -0.0254 + 0.0234 -0.0258 7.6610 + + Diagonalized JT*J matrix: + + J[7,8](DSO) -3.632 -1.370 3.659 iso= -0.447 + J[7,8](PSO) 2.713 0.939 -2.722 iso= 0.310 + J[7,8](FC) 7.969 7.969 7.969 iso= 7.969 + J[7,8](SD) 0.117 -0.077 0.183 iso= 0.075 + J[7,8](SD/FC) 0.023 0.198 -0.221 iso= -0.000 + --------------- --------------- --------------- --------------- + J[7,8](Total) 7.192 7.660 8.869 iso= 7.907 + + + +----------------------------------------------------------- + NUCLEUS A = H 7 NUCLEUS B = H 9 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3393 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.9896 -2.2219 0.0302 + -0.1870 0.4490 -0.0539 + 0.0003 -0.1057 -2.8939 +Paramagnetic contribution to J (Hz): + 2.9233 2.1056 -0.0285 + 0.1876 -0.3502 0.0514 + -0.0003 0.1003 2.8256 +Fermi-contact contribution to J (Hz): + 1.6252 0.0000 0.0000 + 0.0000 1.6252 0.0000 + 0.0000 0.0000 1.6252 +Spin-dipolar contribution to J (Hz): + 0.0118 -0.0600 0.0011 + 0.0652 0.0045 0.0016 + -0.0008 -0.0015 0.0041 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0854 0.1402 -0.0057 + 0.1402 -0.3125 0.0115 + -0.0057 0.0115 0.2274 + +Total spin-spin coupling tensor J (Hz): + 1.6560 -0.0361 -0.0029 + 0.2060 1.4160 0.0107 + -0.0064 0.0045 1.7884 + + Diagonalized JT*J matrix: + + J[7,9](DSO) 0.825 -3.364 -2.895 iso= -1.811 + J[7,9](PSO) -0.708 3.280 2.827 iso= 1.800 + J[7,9](FC) 1.625 1.625 1.625 iso= 1.625 + J[7,9](SD) 0.004 0.013 0.004 iso= 0.007 + J[7,9](SD/FC) -0.357 0.129 0.228 iso= 0.000 + --------------- --------------- --------------- --------------- + J[7,9](Total) 1.389 1.683 1.789 iso= 1.620 + + + +----------------------------------------------------------- + NUCLEUS A = H 7 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3395 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.4544 3.1088 -0.0089 + 1.0755 -1.0853 0.0008 + 0.0210 0.0526 -2.8966 +Paramagnetic contribution to J (Hz): + 1.4617 -2.9499 0.0085 + -1.0333 1.1103 -0.0011 + -0.0196 -0.0500 2.8282 +Fermi-contact contribution to J (Hz): + 1.6383 0.0000 0.0000 + 0.0000 1.6383 0.0000 + 0.0000 0.0000 1.6383 +Spin-dipolar contribution to J (Hz): + 0.0085 0.0583 -0.0007 + -0.0672 0.0078 -0.0018 + 0.0011 0.0014 0.0042 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0919 -0.2433 -0.0046 + -0.2433 -0.1356 -0.0009 + -0.0046 -0.0009 0.2277 + +Total spin-spin coupling tensor J (Hz): + 1.5621 -0.0262 -0.0057 + -0.2684 1.5356 -0.0030 + -0.0022 0.0032 1.8017 + + Diagonalized JT*J matrix: + + J[7,11](DSO) 0.824 -3.364 -2.896 iso= -1.812 + J[7,11](PSO) -0.707 3.279 2.828 iso= 1.800 + J[7,11](FC) 1.638 1.638 1.638 iso= 1.638 + J[7,11](SD) 0.004 0.013 0.004 iso= 0.007 + J[7,11](SD/FC) -0.357 0.130 0.228 iso= 0.000 + --------------- --------------- --------------- --------------- + J[7,11](Total) 1.401 1.696 1.802 iso= 1.633 + + + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 9 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5050 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.2901 -2.0545 -0.0188 + 5.1285 3.3188 0.0619 + -0.1242 -0.1211 -1.3717 +Paramagnetic contribution to J (Hz): + 2.4588 2.6546 -0.0002 + -4.9462 -2.4684 -0.0760 + 0.1113 0.1176 0.9410 +Fermi-contact contribution to J (Hz): + 7.9969 0.0000 0.0000 + 0.0000 7.9969 0.0000 + 0.0000 0.0000 7.9969 +Spin-dipolar contribution to J (Hz): + 0.1194 -0.2012 0.0079 + 0.2293 0.1806 0.0019 + 0.0016 -0.0089 -0.0756 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0083 -0.0488 -0.0042 + -0.0488 -0.2059 0.0050 + -0.0042 0.0050 0.1975 + +Total spin-spin coupling tensor J (Hz): + 7.2933 0.3501 -0.0154 + 0.3628 8.8220 -0.0072 + -0.0155 -0.0073 7.6880 + + Diagonalized JT*J matrix: + + J[8,9](DSO) -3.632 -1.370 3.659 iso= -0.448 + J[8,9](PSO) 2.714 0.940 -2.722 iso= 0.310 + J[8,9](FC) 7.997 7.997 7.997 iso= 7.997 + J[8,9](SD) 0.117 -0.076 0.184 iso= 0.075 + J[8,9](SD/FC) 0.019 0.198 -0.217 iso= -0.000 + --------------- --------------- --------------- --------------- + J[8,9](Total) 7.214 7.688 8.901 iso= 7.934 + + + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 10 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3392 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.4542 1.0758 0.0210 + 3.1090 -1.0857 0.0527 + -0.0089 0.0009 -2.8968 +Paramagnetic contribution to J (Hz): + 1.4615 -1.0336 -0.0196 + -2.9501 1.1108 -0.0500 + 0.0085 -0.0012 2.8284 +Fermi-contact contribution to J (Hz): + 1.6412 0.0000 0.0000 + 0.0000 1.6412 0.0000 + 0.0000 0.0000 1.6412 +Spin-dipolar contribution to J (Hz): + 0.0086 -0.0673 0.0011 + 0.0584 0.0078 0.0014 + -0.0007 -0.0018 0.0042 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0920 -0.2434 -0.0046 + -0.2434 -0.1355 -0.0009 + -0.0046 -0.0009 0.2277 + +Total spin-spin coupling tensor J (Hz): + 1.5650 -0.2685 -0.0022 + -0.0261 1.5386 0.0032 + -0.0057 -0.0030 1.8047 + + Diagonalized JT*J matrix: + + J[8,10](DSO) 0.825 -3.365 -2.897 iso= -1.812 + J[8,10](PSO) -0.708 3.280 2.828 iso= 1.800 + J[8,10](FC) 1.641 1.641 1.641 iso= 1.641 + J[8,10](SD) 0.004 0.013 0.004 iso= 0.007 + J[8,10](SD/FC) -0.357 0.130 0.228 iso= 0.000 + --------------- --------------- --------------- --------------- + J[8,10](Total) 1.404 1.699 1.805 iso= 1.636 + + + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 10 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5060 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.9941 -1.4986 0.1332 + 5.6811 -2.9726 0.1682 + 0.0280 -0.0147 -1.3730 +Paramagnetic contribution to J (Hz): + -2.2259 2.2399 -0.1136 + -5.3582 2.2231 -0.1553 + -0.0022 0.0383 0.9433 +Fermi-contact contribution to J (Hz): + 7.9505 0.0000 0.0000 + 0.0000 7.9505 0.0000 + 0.0000 0.0000 7.9505 +Spin-dipolar contribution to J (Hz): + 0.1756 -0.1972 0.0092 + 0.2352 0.1209 0.0031 + 0.0032 -0.0079 -0.0749 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1998 -0.0702 -0.0096 + -0.0702 0.0004 0.0013 + -0.0096 0.0013 0.1994 + +Total spin-spin coupling tensor J (Hz): + 8.6945 0.4739 0.0193 + 0.4879 7.3223 0.0173 + 0.0194 0.0170 7.6453 + + Diagonalized JT*J matrix: + + J[9,10](DSO) -3.634 -1.374 3.656 iso= -0.450 + J[9,10](PSO) 2.716 0.944 -2.719 iso= 0.314 + J[9,10](FC) 7.951 7.951 7.951 iso= 7.951 + J[9,10](SD) 0.115 -0.075 0.182 iso= 0.074 + J[9,10](SD/FC) 0.023 0.200 -0.222 iso= 0.000 + --------------- --------------- --------------- --------------- + J[9,10](Total) 7.170 7.645 8.847 iso= 7.887 + + + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3393 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.6319 -1.9023 0.1178 + 0.1315 -3.1745 0.0075 + 0.0880 -0.0444 -2.8933 +Paramagnetic contribution to J (Hz): + -0.5243 1.8013 -0.1119 + -0.1157 3.0992 -0.0069 + -0.0838 0.0419 2.8250 +Fermi-contact contribution to J (Hz): + 1.6223 0.0000 0.0000 + 0.0000 1.6223 0.0000 + 0.0000 0.0000 1.6223 +Spin-dipolar contribution to J (Hz): + 0.0043 -0.0607 0.0009 + 0.0645 0.0123 0.0015 + -0.0009 -0.0015 0.0042 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.3341 0.1029 -0.0157 + 0.1029 0.1074 0.0042 + -0.0157 0.0042 0.2269 + +Total spin-spin coupling tensor J (Hz): + 1.4001 -0.0588 -0.0088 + 0.1831 1.6668 0.0062 + -0.0123 0.0002 1.7852 + + Diagonalized JT*J matrix: + + J[9,11](DSO) 0.824 -3.364 -2.896 iso= -1.812 + J[9,11](PSO) -0.707 3.279 2.828 iso= 1.800 + J[9,11](FC) 1.622 1.622 1.622 iso= 1.622 + J[9,11](SD) 0.004 0.013 0.004 iso= 0.007 + J[9,11](SD/FC) -0.357 0.129 0.227 iso= 0.000 + --------------- --------------- --------------- --------------- + J[9,11](Total) 1.386 1.680 1.785 iso= 1.617 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5046 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.3310 -7.2218 0.1494 + -0.0375 -0.3058 -0.0165 + 0.0439 -0.1998 -1.3648 +Paramagnetic contribution to J (Hz): + -0.2412 6.5068 -0.1256 + -1.0952 0.2336 -0.0176 + -0.0140 0.1763 0.9353 +Fermi-contact contribution to J (Hz): + 7.9713 0.0000 0.0000 + 0.0000 7.9713 0.0000 + 0.0000 0.0000 7.9713 +Spin-dipolar contribution to J (Hz): + 0.1533 -0.2474 0.0095 + 0.1816 0.1477 0.0014 + 0.0032 -0.0096 -0.0768 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1116 0.1211 -0.0096 + 0.1211 -0.0859 0.0073 + -0.0096 0.0073 0.1974 + +Total spin-spin coupling tensor J (Hz): + 8.1028 -0.8413 0.0237 + -0.8301 7.9610 -0.0254 + 0.0235 -0.0258 7.6624 + + Diagonalized JT*J matrix: + + J[10,11](DSO) -3.631 -1.369 3.660 iso= -0.447 + J[10,11](PSO) 2.712 0.938 -2.723 iso= 0.309 + J[10,11](FC) 7.971 7.971 7.971 iso= 7.971 + J[10,11](SD) 0.117 -0.077 0.184 iso= 0.075 + J[10,11](SD/FC) 0.023 0.198 -0.221 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,11](Total) 7.193 7.661 8.872 iso= 7.909 + + + +----------------------------------------------------------------------------- + SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) +----------------------------------------------------------------------------- + 6 H 7 H 8 H 9 H 10 H 11 H + 6 H 0.000 7.889 1.621 0.000 1.623 7.935 + 7 H 7.889 0.000 7.907 1.620 0.000 1.633 + 8 H 1.621 7.907 0.000 7.934 1.636 0.000 + 9 H 0.000 1.620 7.934 0.000 7.887 1.617 + 10 H 1.623 0.000 1.636 7.887 0.000 7.909 + 11 H 7.935 1.633 0.000 1.617 7.909 0.000 + +NMR spin-spin coupling calculation done in 1.2 sec + +Maximum memory used throughout the entire PROP-calculation: 74.1 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca_sscc.bibtex that contains the list in bibtex format +You can import this file easily into all common literature databanks and citation aid programs + + +List of essential papers. We consider these as the minimum necessary citations + + 1. Neese, F. + Software update: the ORCA program system, version 6.0 + WIRES Comput. Molec. Sci. 2025 15(1), e70019 + doi.org/10.1002/wcms.7019 + +List of papers to cite with high priority. The work reported in these papers was absolutely +necessary for this run to complete. +Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers +Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. +Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited + + 1. Neese, F. + An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix + J. Comp. Chem. 2003 24(14), 1740-1747 + doi.org/10.1002/jcc.10318 + 2. Grimme, S.; Bannwarth, C.; Dohm, S.; Hansen, A.; Pisarek, J.; Pracht, P.; Seibert, J.; Neese, F. + Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra + Angew. Chem., Int. Ed. 2017 56 , 14763-14769 + doi.org/10.1002/anie.201708266 + 3. Stoychev, G.L.; Auer, A.A.; Neese, F. + Automatic Generation of Auxiliary Basis Sets + J. Theo. Comp. Chem. 2017 13 , 554-562 + doi.org/10.1021/acs.jctc.6b01041 + 4. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F. + Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals + J. Chem. Theory Comput. 2018 14(2), 619-637 + doi.org/10.1021/acs.jctc.7b01006 + 5. Neese, F. + The SHARK Integral Generation and Digestion System + J. Comp. Chem. 2022 44(3), 381 + doi.org/10.1002/jcc.26942 + +List of suggested additional citations. These are papers that are important in the 'surrounding' of +of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. + + 1. Neese, F. + The ORCA program system + WIRES Comput. Molec. Sci. 2012 2(1), 73-78 + doi.org/10.1002/wcms.81 + 2. 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 + 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. + The ORCA quantum chemistry program package + J. Chem. Phys. 2020 152(22), 224108 + doi.org/10.1063/5.0004608 + 4. Neese, F. + Software update: The ORCA program system—Version 5.0 + WIRES Comput. Molec. Sci. 2022 12(1), e1606 + doi.org/10.1002/wcms.1606 + +List of optional additional citations + + 1. Neese, F. + Approximate second-order SCF convergence for spin unrestricted wavefunctions + Chem. Phys. Lett. 2000 325(1-3), 93-98 + doi.org/10.1016/s0009-2614(00)00662-x + +Timings for individual modules: + +Sum of individual times ... 42.148 sec (= 0.702 min) +Startup calculation ... 2.467 sec (= 0.041 min) 5.9 % +SCF iterations ... 18.407 sec (= 0.307 min) 43.7 % +Property integrals ... 1.887 sec (= 0.031 min) 4.5 % +SCF Response ... 17.511 sec (= 0.292 min) 41.5 % +Property calculations ... 1.875 sec (= 0.031 min) 4.4 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 42 seconds 848 msec