From b7115fdccb060da5a3db898308a4f4417964abf6 Mon Sep 17 00:00:00 2001 From: kilian Date: Thu, 16 Jul 2026 14:06:12 +0200 Subject: [PATCH] Dateien nach "Vanilla/Cinnamicacid" hochladen --- Vanilla/Cinnamicacid/orca.nmrspec | 14 + Vanilla/Cinnamicacid/orca_nmr.out | 2822 ++++++++++ Vanilla/Cinnamicacid/orca_opt.out | 7937 ++++++++++++++++++++++++++++ Vanilla/Cinnamicacid/orca_sscc.out | 2967 +++++++++++ Vanilla/Cinnamicacid/output | 90 + 5 files changed, 13830 insertions(+) create mode 100644 Vanilla/Cinnamicacid/orca.nmrspec create mode 100644 Vanilla/Cinnamicacid/orca_nmr.out create mode 100644 Vanilla/Cinnamicacid/orca_opt.out create mode 100644 Vanilla/Cinnamicacid/orca_sscc.out create mode 100644 Vanilla/Cinnamicacid/output diff --git a/Vanilla/Cinnamicacid/orca.nmrspec b/Vanilla/Cinnamicacid/orca.nmrspec new file mode 100644 index 0000000..cba9c02 --- /dev/null +++ b/Vanilla/Cinnamicacid/orca.nmrspec @@ -0,0 +1,14 @@ +NMRShieldingFile = "orca_nmr" #property file for shieldings +NMRCouplingFile = "orca_sscc" #property file for couplings +NMRSpecFreq = 80.00 #spectrometer freq [MHz] (default 400) +PrintLevel = 0 #PrintLevel for debugging info +NMRCoal = 1.0 #threshold for merged lines [Hz] (default 1) +NMRREF[1] 31.11 #31.77 +NMRREF[6] 179.73 #188.10 +NMREquiv +1 {6 10} end +2 {7 9} end +3 {14 18} end +4 {15 17} end +end #end equiv nucl block +END #essential end of input diff --git a/Vanilla/Cinnamicacid/orca_nmr.out b/Vanilla/Cinnamicacid/orca_nmr.out new file mode 100644 index 0000000..60251da --- /dev/null +++ b/Vanilla/Cinnamicacid/orca_nmr.out @@ -0,0 +1,2822 @@ + + ***************** + * 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 Jul 16 11:55:36 2026 + * Host name: algochem-pc1 + * Process ID: 23193 + * Working dir.: /home/kilian/NMRProject/Vanilla/Cinnamicacid + *********************************** + + + +*************************************** +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) +--------------------------------- + O 3.831538 0.471754 0.491151 + C 3.409389 -0.635586 -0.186110 + O 4.190706 -1.462759 -0.631366 + C 1.943132 -0.724596 -0.319813 + C 1.076805 0.196920 0.175338 + C -0.383266 0.177722 0.083464 + C -1.103273 -0.858370 -0.561458 + C -2.499357 -0.828116 -0.620812 + C -3.212312 0.235907 -0.038617 + C -2.515879 1.270760 0.604327 + C -1.116894 1.240289 0.663839 + H 4.809533 0.399303 0.502442 + H 1.607338 -1.618686 -0.865903 + H 1.510874 1.060058 0.707656 + H -0.559402 -1.696886 -1.020930 + H -3.041787 -1.641738 -1.125952 + H -4.311640 0.255736 -0.087669 + H -3.066449 2.106465 1.062208 + H -0.569054 2.051823 1.168206 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 7.240557 0.891486 0.928141 + 1 C 6.0000 0 12.011 6.442811 -1.201083 -0.351697 + 2 O 8.0000 0 15.999 7.919287 -2.764214 -1.193109 + 3 C 6.0000 0 12.011 3.671987 -1.369288 -0.604359 + 4 C 6.0000 0 12.011 2.034867 0.372125 0.331341 + 5 C 6.0000 0 12.011 -0.724268 0.335846 0.157724 + 6 C 6.0000 0 12.011 -2.084884 -1.622084 -1.061002 + 7 C 6.0000 0 12.011 -4.723100 -1.564912 -1.173165 + 8 C 6.0000 0 12.011 -6.070390 0.445800 -0.072976 + 9 C 6.0000 0 12.011 -4.754322 2.401388 1.142013 + 10 C 6.0000 0 12.011 -2.110624 2.343807 1.254474 + 11 H 1.0000 0 1.008 9.088700 0.754573 0.949478 + 12 H 1.0000 0 1.008 3.037429 -3.058873 -1.636320 + 13 H 1.0000 0 1.008 2.855138 2.003219 1.337276 + 14 H 1.0000 0 1.008 -1.057117 -3.206650 -1.929278 + 15 H 1.0000 0 1.008 -5.748144 -3.102435 -2.127741 + 16 H 1.0000 0 1.008 -8.147819 0.483271 -0.165670 + 17 H 1.0000 0 1.008 -5.794749 3.980642 2.007282 + 18 H 1.0000 0 1.008 -1.075356 3.877384 2.207589 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.364952056272 0.00000000 0.00000000 + O 2 1 0 1.221852827453 122.15814113 0.00000000 + C 2 1 3 1.475028427644 113.66383850 180.00172667 + C 4 2 1 1.358266808100 124.05858370 0.04708837 + C 5 4 2 1.463084659246 127.20799731 180.01431643 + C 6 5 4 1.416976040234 123.04226176 0.21860806 + C 7 6 5 1.397672614344 120.73394800 179.99580996 + C 8 7 6 1.406911793461 120.32957553 0.00000000 + C 9 8 7 1.403323427523 119.72308268 0.00000000 + C 10 9 8 1.400581732785 119.94261192 0.00000000 + H 1 2 3 0.980739952335 104.72576778 0.00000000 + H 4 2 1 1.100167635697 113.41823865 180.02270367 + H 5 4 2 1.103080031969 117.11697449 0.02381825 + H 7 6 5 1.100008757093 119.75282197 0.00000000 + H 8 7 6 1.100625950714 119.72029338 180.00188438 + H 9 8 7 1.100600444998 120.08926145 180.00096634 + H 10 9 8 1.100538587277 120.15359724 180.00491277 + H 11 10 9 1.101409174397 120.01719070 180.00389635 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.579385572287 0.00000000 0.00000000 + O 2 1 0 2.308967219843 122.15814113 0.00000000 + C 2 1 3 2.787399767996 113.66383850 180.00172667 + C 4 2 1 2.566752284104 124.05858370 0.04708837 + C 5 4 2 2.764829316716 127.20799731 180.01431643 + C 6 5 4 2.677696654370 123.04226176 0.21860806 + C 7 6 5 2.641218465992 120.73394800 179.99580996 + C 8 7 6 2.658677984225 120.32957553 0.00000000 + C 9 8 7 2.651896955334 119.72308268 0.00000000 + C 10 9 8 2.646715903136 119.94261192 0.00000000 + H 1 2 3 1.853329918509 104.72576778 0.00000000 + H 4 2 1 2.079015532872 113.41823865 180.02270367 + H 5 4 2 2.084519164219 117.11697449 0.02381825 + H 7 6 5 2.078715295821 119.75282197 0.00000000 + H 8 7 6 2.079881622735 119.72029338 180.00188438 + H 9 8 7 2.079833423917 120.08926145 180.00096634 + H 10 9 8 2.079716529766 120.15359724 180.00491277 + H 11 10 9 2.081361700998 120.01719070 180.00389635 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} + Group 2 Type C : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} + Group 3 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2O basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9C basis set group => 2 +Atom 10C basis set group => 2 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} + Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2O basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9C basis set group => 2 +Atom 10C basis set group => 2 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +--------------------------------- +AUXILIARY/C BASIS SET INFORMATION +--------------------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} + Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2O basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9C basis set group => 2 +Atom 10C basis set group => 2 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +---------------------------------- +AUXILIARY/JK BASIS SET INFORMATION +---------------------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} + Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2O basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9C basis set group => 2 +Atom 10C basis set group => 2 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +--------------------------------- +AUXILIARY/X BASIS SET INFORMATION +--------------------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} + Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2O basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9C basis set group => 2 +Atom 10C basis set group => 2 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 + + + ************************************************************ + * 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 ... 19 +Number of basis functions ... 1056 +Number of shells ... 308 +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 ... 4700 + # of shells in Aux-J ... 1068 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 4700 + # of shells in Aux-JK ... 1068 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 4700 + # of shells in Aux-C ... 1068 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 308 + => 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 ... 47586 +Shell pairs after pre-screening ... 34585 +Total number of primitive shell pairs ... 119906 +Primitive shell pairs kept ... 63320 + la=0 lb=0: 3126 shell pairs + la=1 lb=0: 7970 shell pairs + la=1 lb=1: 5043 shell pairs + la=2 lb=0: 4017 shell pairs + la=2 lb=1: 5024 shell pairs + la=2 lb=2: 1288 shell pairs + la=3 lb=0: 1944 shell pairs + la=3 lb=1: 2380 shell pairs + la=3 lb=2: 1184 shell pairs + la=3 lb=3: 286 shell pairs + la=4 lb=0: 724 shell pairs + la=4 lb=1: 893 shell pairs + la=4 lb=2: 454 shell pairs + la=4 lb=3: 207 shell pairs + la=4 lb=4: 45 shell pairs + +Checking whether 4 symmetric matrices of dimension 1056 fit in memory +:Max Core in MB = 4096.00 + MB in use = 51.90 + MB left = 4044.10 + MB needed = 17.03 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.7 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.6 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.6 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 525.777437709423 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.889e-06 +Time for diagonalization ... 0.082 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.072 sec +Total time needed ... 0.160 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 ... 96548 +Total number of batches ... 1519 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5081 +Grids setup in 0.6 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 3.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 98.4 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 .... 4700 + + +General Settings: + Integral files IntName .... orca_nmr + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 78 + Basis Dimension Dim .... 1056 + Nuclear Repulsion ENuc .... 525.7774377094 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 ( 0.2 sec) +Making the grid ... done ( 0.1 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.2 sec) + promolecular density results + # of electrons = 77.996999580 + EX = -64.618080263 + EC = -2.584533983 + EX+EC = -67.202614246 +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 ( 0.7 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** +Finished Guess after 1.3 sec +Maximum memory used throughout the entire GUESS-calculation: 91.7 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 *** + 1 -498.2631524302680646 0.00e+00 1.09e-03 4.35e-02 2.80e-01 0.700 5.5 + 2 -498.3942142249834433 -1.31e-01 7.72e-04 2.78e-02 8.75e-02 0.700 4.5 + ***Turning on AO-DIIS*** + 3 -498.4375471269063382 -4.33e-02 5.04e-04 1.51e-02 2.67e-02 0.700 5.3 + 4 -498.4657304358936472 -2.82e-02 1.15e-03 3.15e-02 1.47e-02 0.000 4.7 + 5 -498.5294213848462732 -6.37e-02 1.47e-04 2.98e-03 6.48e-03 0.000 4.8 + 6 -498.5299340428257437 -5.13e-04 7.55e-05 2.03e-03 3.66e-03 0.000 4.8 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 7 -498.5299745179447655 -4.05e-05 3.46e-05 9.72e-04 2.33e-03 4.9 + *** Restarting incremental Fock matrix formation *** + 8 -498.5299848357215069 -1.03e-05 2.73e-05 7.41e-04 1.41e-04 5.4 + 9 -498.5299833844260320 1.45e-06 7.14e-06 1.23e-04 3.29e-04 4.2 + 10 -498.5299860003267440 -2.62e-06 6.58e-06 1.67e-04 6.39e-05 4.3 + 11 -498.5299857463073749 2.54e-07 2.23e-06 4.65e-05 1.03e-04 4.1 + 12 -498.5299861369846894 -3.91e-07 2.31e-06 4.47e-05 2.34e-05 3.9 + 13 -498.5299860422410347 9.47e-08 1.11e-06 2.66e-05 5.58e-05 3.9 + 14 -498.5299861224050346 -8.02e-08 2.06e-06 5.23e-05 5.51e-06 3.8 + 15 -498.5299861974706346 -7.51e-08 8.19e-07 1.66e-05 9.91e-06 3.8 + 16 -498.5299860933812397 1.04e-07 2.15e-06 5.69e-05 1.76e-06 3.6 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 16 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -498.52998609302426 Eh -13565.69059 eV + +Components: +Nuclear Repulsion : 525.77743770942266 Eh 14307.13144 eV +Electronic Energy : -1024.30742380244692 Eh -27872.82203 eV +One Electron Energy: -1717.94621972101481 Eh -46747.69325 eV +Two Electron Energy: 693.63879591856778 Eh 18874.87122 eV + +Virial components: +Potential Energy : -994.69498371058387 Eh -27067.02657 eV +Kinetic Energy : 496.16499761755961 Eh 13501.33598 eV +Virial Ratio : 2.00476653630712 + +DFT components: +N(Alpha) : 39.000036427662 electrons +N(Beta) : 39.000036427662 electrons +N(Total) : 78.000072855325 electrons +E(X) : -66.453210628969 Eh +E(C) : -2.597868812925 Eh +E(XC) : -69.051079441894 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.0409e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.6902e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.1504e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.3328e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.7588e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 9.7232e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.928612 -515.0737 + 1 2.0000 -18.869238 -513.4581 + 2 2.0000 -10.113387 -275.1992 + 3 2.0000 -10.024272 -272.7743 + 4 2.0000 -10.021654 -272.7031 + 5 2.0000 -10.013942 -272.4932 + 6 2.0000 -10.013628 -272.4847 + 7 2.0000 -10.013385 -272.4781 + 8 2.0000 -10.012086 -272.4427 + 9 2.0000 -10.011689 -272.4319 + 10 2.0000 -10.011602 -272.4295 + 11 2.0000 -1.030326 -28.0366 + 12 2.0000 -0.942163 -25.6376 + 13 2.0000 -0.813095 -22.1254 + 14 2.0000 -0.755817 -20.5668 + 15 2.0000 -0.705867 -19.2076 + 16 2.0000 -0.699253 -19.0276 + 17 2.0000 -0.616206 -16.7678 + 18 2.0000 -0.575635 -15.6638 + 19 2.0000 -0.555849 -15.1254 + 20 2.0000 -0.530843 -14.4450 + 21 2.0000 -0.485384 -13.2080 + 22 2.0000 -0.454967 -12.3803 + 23 2.0000 -0.441175 -12.0050 + 24 2.0000 -0.426805 -11.6140 + 25 2.0000 -0.410741 -11.1768 + 26 2.0000 -0.402523 -10.9532 + 27 2.0000 -0.400047 -10.8858 + 28 2.0000 -0.393435 -10.7059 + 29 2.0000 -0.356263 -9.6944 + 30 2.0000 -0.354437 -9.6447 + 31 2.0000 -0.352608 -9.5950 + 32 2.0000 -0.327680 -8.9166 + 33 2.0000 -0.316782 -8.6201 + 34 2.0000 -0.291514 -7.9325 + 35 2.0000 -0.281964 -7.6726 + 36 2.0000 -0.247041 -6.7223 + 37 2.0000 -0.237695 -6.4680 + 38 2.0000 -0.224358 -6.1051 + 39 0.0000 -0.105538 -2.8718 + 40 0.0000 -0.054738 -1.4895 + 41 0.0000 -0.027506 -0.7485 + 42 0.0000 -0.009743 -0.2651 + 43 0.0000 -0.003839 -0.1045 + 44 0.0000 0.005816 0.1583 + 45 0.0000 0.019276 0.5245 + 46 0.0000 0.029252 0.7960 + 47 0.0000 0.034041 0.9263 + 48 0.0000 0.040530 1.1029 + 49 0.0000 0.046027 1.2525 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 O : -0.365190 + 1 C : 0.495424 + 2 O : -0.433886 + 3 C : -0.279116 + 4 C : 0.053863 + 5 C : -0.014298 + 6 C : -0.070349 + 7 C : -0.109059 + 8 C : -0.110634 + 9 C : -0.139127 + 10 C : -0.079985 + 11 H : 0.287577 + 12 H : 0.095435 + 13 H : 0.098535 + 14 H : 0.107925 + 15 H : 0.109018 + 16 H : 0.126666 + 17 H : 0.115103 + 18 H : 0.112095 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 O s : 3.745125 s : 3.745125 + pz : 1.673971 p : 4.583771 + px : 1.357039 + py : 1.552761 + dz2 : 0.007043 d : 0.033220 + dxz : 0.002330 + dyz : 0.007349 + dx2y2 : 0.011466 + dxy : 0.005031 + f0 : 0.000277 f : 0.002810 + f+1 : 0.000315 + f-1 : 0.000569 + f+2 : 0.000425 + f-2 : 0.000418 + f+3 : 0.000566 + f-3 : 0.000240 + g0 : 0.000026 g : 0.000264 + g+1 : 0.000006 + g-1 : 0.000026 + g+2 : 0.000039 + g-2 : 0.000014 + g+3 : 0.000044 + g-3 : 0.000024 + g+4 : 0.000053 + g-4 : 0.000032 + + 1 C s : 3.053003 s : 3.053003 + pz : 0.739261 p : 2.198220 + px : 0.784115 + py : 0.674843 + dz2 : 0.034548 d : 0.235399 + dxz : 0.037330 + dyz : 0.049247 + dx2y2 : 0.069098 + dxy : 0.045175 + f0 : 0.000840 f : 0.016438 + f+1 : 0.001628 + f-1 : 0.002714 + f+2 : 0.002730 + f-2 : 0.001886 + f+3 : 0.002401 + f-3 : 0.004240 + g0 : 0.000152 g : 0.001516 + g+1 : 0.000068 + g-1 : 0.000094 + g+2 : 0.000074 + g-2 : 0.000195 + g+3 : 0.000216 + g-3 : 0.000212 + g+4 : 0.000233 + g-4 : 0.000273 + + 2 O s : 3.760469 s : 3.760469 + pz : 1.465590 p : 4.625301 + px : 1.625890 + py : 1.533821 + dz2 : 0.006717 d : 0.043492 + dxz : 0.007850 + dyz : 0.007794 + dx2y2 : 0.008625 + dxy : 0.012507 + f0 : 0.000411 f : 0.004251 + f+1 : 0.000407 + f-1 : 0.000435 + f+2 : 0.000252 + f-2 : 0.001042 + f+3 : 0.000926 + f-3 : 0.000778 + g0 : 0.000034 g : 0.000373 + g+1 : 0.000029 + g-1 : 0.000032 + g+2 : 0.000001 + g-2 : 0.000058 + g+3 : 0.000056 + g-3 : 0.000054 + g+4 : 0.000066 + g-4 : 0.000044 + + 3 C s : 3.309406 s : 3.309406 + pz : 0.999984 p : 2.882315 + px : 0.882866 + py : 0.999464 + dz2 : 0.010557 d : 0.079136 + dxz : 0.016497 + dyz : 0.009338 + dx2y2 : 0.023135 + dxy : 0.019608 + f0 : 0.001132 f : 0.007689 + f+1 : 0.000739 + f-1 : 0.000659 + f+2 : 0.001084 + f-2 : 0.001040 + f+3 : 0.001346 + f-3 : 0.001688 + g0 : 0.000046 g : 0.000570 + g+1 : 0.000042 + g-1 : 0.000021 + g+2 : 0.000020 + g-2 : 0.000060 + g+3 : 0.000100 + g-3 : 0.000058 + g+4 : 0.000109 + g-4 : 0.000113 + + 4 C s : 3.236611 s : 3.236611 + pz : 0.895618 p : 2.636024 + px : 0.812843 + py : 0.927563 + dz2 : 0.005502 d : 0.064969 + dxz : 0.022802 + dyz : 0.008711 + dx2y2 : 0.009194 + dxy : 0.018760 + f0 : 0.001015 f : 0.007964 + f+1 : 0.000756 + f-1 : 0.000646 + f+2 : 0.001196 + f-2 : 0.000973 + f+3 : 0.001286 + f-3 : 0.002092 + g0 : 0.000044 g : 0.000569 + g+1 : 0.000044 + g-1 : 0.000021 + g+2 : 0.000021 + g-2 : 0.000069 + g+3 : 0.000106 + g-3 : 0.000046 + g+4 : 0.000105 + g-4 : 0.000113 + + 5 C s : 3.346736 s : 3.346736 + pz : 0.907974 p : 2.560358 + px : 0.806174 + py : 0.846210 + dz2 : 0.018017 d : 0.095391 + dxz : 0.022469 + dyz : 0.008204 + dx2y2 : 0.024534 + dxy : 0.022168 + f0 : 0.000900 f : 0.011133 + f+1 : 0.000999 + f-1 : 0.001525 + f+2 : 0.001775 + f-2 : 0.001283 + f+3 : 0.001743 + f-3 : 0.002909 + g0 : 0.000045 g : 0.000680 + g+1 : 0.000046 + g-1 : 0.000032 + g+2 : 0.000031 + g-2 : 0.000093 + g+3 : 0.000123 + g-3 : 0.000063 + g+4 : 0.000122 + g-4 : 0.000125 + + 6 C s : 3.229320 s : 3.229320 + pz : 0.935852 p : 2.756612 + px : 0.869666 + py : 0.951094 + dz2 : 0.010545 d : 0.075131 + dxz : 0.021833 + dyz : 0.005593 + dx2y2 : 0.011196 + dxy : 0.025964 + f0 : 0.001074 f : 0.008709 + f+1 : 0.000840 + f-1 : 0.000917 + f+2 : 0.001612 + f-2 : 0.000755 + f+3 : 0.001317 + f-3 : 0.002193 + g0 : 0.000032 g : 0.000577 + g+1 : 0.000059 + g-1 : 0.000023 + g+2 : 0.000038 + g-2 : 0.000045 + g+3 : 0.000118 + g-3 : 0.000034 + g+4 : 0.000110 + g-4 : 0.000118 + + 7 C s : 3.191358 s : 3.191358 + pz : 0.953962 p : 2.832904 + px : 0.912556 + py : 0.966386 + dz2 : 0.007801 d : 0.075389 + dxz : 0.021027 + dyz : 0.010857 + dx2y2 : 0.012153 + dxy : 0.023551 + f0 : 0.001090 f : 0.008810 + f+1 : 0.000810 + f-1 : 0.000935 + f+2 : 0.001574 + f-2 : 0.000817 + f+3 : 0.001334 + f-3 : 0.002251 + g0 : 0.000039 g : 0.000598 + g+1 : 0.000055 + g-1 : 0.000023 + g+2 : 0.000039 + g-2 : 0.000046 + g+3 : 0.000124 + g-3 : 0.000031 + g+4 : 0.000118 + g-4 : 0.000123 + + 8 C s : 3.221583 s : 3.221583 + pz : 0.914615 p : 2.806889 + px : 1.008402 + py : 0.883873 + dz2 : 0.018084 d : 0.072842 + dxz : 0.008821 + dyz : 0.010265 + dx2y2 : 0.023655 + dxy : 0.012018 + f0 : 0.000595 f : 0.008730 + f+1 : 0.000951 + f-1 : 0.001445 + f+2 : 0.001162 + f-2 : 0.001483 + f+3 : 0.001231 + f-3 : 0.001862 + g0 : 0.000043 g : 0.000589 + g+1 : 0.000020 + g-1 : 0.000035 + g+2 : 0.000023 + g-2 : 0.000100 + g+3 : 0.000107 + g-3 : 0.000063 + g+4 : 0.000114 + g-4 : 0.000085 + + 9 C s : 3.209269 s : 3.209269 + pz : 0.947311 p : 2.842479 + px : 0.929331 + py : 0.965838 + dz2 : 0.009410 d : 0.077956 + dxz : 0.021225 + dyz : 0.009621 + dx2y2 : 0.012386 + dxy : 0.025313 + f0 : 0.001043 f : 0.008824 + f+1 : 0.000864 + f-1 : 0.000981 + f+2 : 0.001640 + f-2 : 0.000798 + f+3 : 0.001301 + f-3 : 0.002197 + g0 : 0.000034 g : 0.000598 + g+1 : 0.000058 + g-1 : 0.000026 + g+2 : 0.000041 + g-2 : 0.000047 + g+3 : 0.000121 + g-3 : 0.000035 + g+4 : 0.000116 + g-4 : 0.000120 + + 10 C s : 3.216838 s : 3.216838 + pz : 0.940059 p : 2.774112 + px : 0.884472 + py : 0.949582 + dz2 : 0.008413 d : 0.079642 + dxz : 0.023535 + dyz : 0.008243 + dx2y2 : 0.012076 + dxy : 0.027375 + f0 : 0.001118 f : 0.008815 + f+1 : 0.000791 + f-1 : 0.000895 + f+2 : 0.001544 + f-2 : 0.000849 + f+3 : 0.001367 + f-3 : 0.002251 + g0 : 0.000038 g : 0.000578 + g+1 : 0.000054 + g-1 : 0.000023 + g+2 : 0.000036 + g-2 : 0.000046 + g+3 : 0.000119 + g-3 : 0.000031 + g+4 : 0.000113 + g-4 : 0.000119 + + 11 H s : 0.626683 s : 0.626683 + pz : 0.030309 p : 0.076336 + px : 0.020528 + py : 0.025499 + dz2 : 0.000433 d : 0.009079 + dxz : 0.003787 + dyz : 0.000290 + dx2y2 : 0.001102 + dxy : 0.003468 + f0 : 0.000025 f : 0.000326 + f+1 : 0.000073 + f-1 : 0.000005 + f+2 : 0.000045 + f-2 : 0.000001 + f+3 : 0.000116 + f-3 : 0.000060 + + 12 H s : 0.848534 s : 0.848534 + pz : 0.017664 p : 0.050275 + px : 0.014422 + py : 0.018189 + dz2 : 0.000920 d : 0.005669 + dxz : 0.000638 + dyz : 0.001465 + dx2y2 : 0.001176 + dxy : 0.001470 + f0 : 0.000018 f : 0.000086 + f+1 : 0.000001 + f-1 : 0.000002 + f+2 : 0.000025 + f-2 : 0.000019 + f+3 : 0.000018 + f-3 : 0.000003 + + 13 H s : 0.845797 s : 0.845797 + pz : 0.015427 p : 0.049763 + px : 0.017544 + py : 0.016792 + dz2 : 0.000852 d : 0.005820 + dxz : 0.000755 + dyz : 0.001325 + dx2y2 : 0.001346 + dxy : 0.001542 + f0 : 0.000019 f : 0.000085 + f+1 : -0.000000 + f-1 : 0.000001 + f+2 : 0.000013 + f-2 : 0.000030 + f+3 : 0.000025 + f-3 : -0.000002 + + 14 H s : 0.837484 s : 0.837484 + pz : 0.016501 p : 0.049258 + px : 0.015981 + py : 0.016777 + dz2 : 0.000741 d : 0.005249 + dxz : 0.000637 + dyz : 0.001237 + dx2y2 : 0.001344 + dxy : 0.001289 + f0 : 0.000019 f : 0.000083 + f+1 : -0.000000 + f-1 : 0.000000 + f+2 : 0.000005 + f-2 : 0.000033 + f+3 : 0.000031 + f-3 : -0.000004 + + 15 H s : 0.839317 s : 0.839317 + pz : 0.017219 p : 0.046581 + px : 0.012261 + py : 0.017100 + dz2 : 0.000751 d : 0.005005 + dxz : 0.000668 + dyz : 0.001220 + dx2y2 : 0.001193 + dxy : 0.001173 + f0 : 0.000018 f : 0.000080 + f+1 : -0.000000 + f-1 : -0.000000 + f+2 : 0.000004 + f-2 : 0.000037 + f+3 : 0.000026 + f-3 : -0.000004 + + 16 H s : 0.822577 s : 0.822577 + pz : 0.015135 p : 0.045663 + px : 0.018758 + py : 0.011770 + dz2 : 0.000604 d : 0.005013 + dxz : 0.001315 + dyz : 0.000077 + dx2y2 : 0.001548 + dxy : 0.001469 + f0 : -0.000001 f : 0.000080 + f+1 : 0.000033 + f-1 : -0.000000 + f+2 : -0.000001 + f-2 : 0.000000 + f+3 : 0.000056 + f-3 : -0.000007 + + 17 H s : 0.833471 s : 0.833471 + pz : 0.016876 p : 0.046344 + px : 0.012228 + py : 0.017240 + dz2 : 0.000724 d : 0.005002 + dxz : 0.000603 + dyz : 0.001198 + dx2y2 : 0.001229 + dxy : 0.001247 + f0 : 0.000018 f : 0.000080 + f+1 : -0.000001 + f-1 : 0.000000 + f+2 : 0.000004 + f-2 : 0.000033 + f+3 : 0.000030 + f-3 : -0.000004 + + 18 H s : 0.835871 s : 0.835871 + pz : 0.016928 p : 0.046818 + px : 0.013622 + py : 0.016268 + dz2 : 0.000764 d : 0.005133 + dxz : 0.000673 + dyz : 0.001211 + dx2y2 : 0.001279 + dxy : 0.001207 + f0 : 0.000019 f : 0.000082 + f+1 : -0.000000 + f-1 : 0.000000 + f+2 : 0.000004 + f-2 : 0.000037 + f+3 : 0.000026 + f-3 : -0.000003 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 O : 0.579516 + 1 C : -0.616417 + 2 O : 0.246404 + 3 C : 0.093380 + 4 C : 0.111821 + 5 C : -0.093731 + 6 C : 0.109342 + 7 C : 0.086344 + 8 C : 0.090247 + 9 C : 0.084529 + 10 C : 0.105681 + 11 H : -0.320113 + 12 H : -0.072051 + 13 H : -0.061922 + 14 H : -0.068177 + 15 H : -0.069408 + 16 H : -0.070475 + 17 H : -0.069980 + 18 H : -0.064988 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 O s : 3.024065 s : 3.024065 + pz : 1.455194 p : 4.195688 + px : 1.313967 + py : 1.426527 + dz2 : 0.028049 d : 0.179702 + dxz : 0.017309 + dyz : 0.037942 + dx2y2 : 0.059053 + dxy : 0.037348 + f0 : 0.001030 f : 0.019733 + f+1 : 0.001704 + f-1 : 0.002747 + f+2 : 0.003342 + f-2 : 0.002401 + f+3 : 0.004602 + f-3 : 0.003906 + g0 : 0.000135 g : 0.001296 + g+1 : 0.000111 + g-1 : 0.000112 + g+2 : 0.000185 + g-2 : 0.000063 + g+3 : 0.000137 + g-3 : 0.000235 + g+4 : 0.000237 + g-4 : 0.000081 + + 1 C s : 2.569039 s : 2.569039 + pz : 0.755471 p : 2.614493 + px : 0.986730 + py : 0.872292 + dz2 : 0.164987 d : 1.217761 + dxz : 0.180624 + dyz : 0.223666 + dx2y2 : 0.362024 + dxy : 0.286459 + f0 : 0.014230 f : 0.199845 + f+1 : 0.018330 + f-1 : 0.018706 + f+2 : 0.030210 + f-2 : 0.030709 + f+3 : 0.035704 + f-3 : 0.051956 + g0 : 0.002188 g : 0.015280 + g+1 : 0.001040 + g-1 : 0.001391 + g+2 : 0.000689 + g-2 : 0.001653 + g+3 : 0.002161 + g-3 : 0.002472 + g+4 : 0.001596 + g-4 : 0.002089 + + 2 O s : 3.247984 s : 3.247984 + pz : 1.349000 p : 4.339090 + px : 1.531685 + py : 1.458405 + dz2 : 0.018466 d : 0.145890 + dxz : 0.020513 + dyz : 0.026400 + dx2y2 : 0.039911 + dxy : 0.040601 + f0 : 0.001513 f : 0.018780 + f+1 : 0.001587 + f-1 : 0.001751 + f+2 : 0.002062 + f-2 : 0.003691 + f+3 : 0.003686 + f-3 : 0.004491 + g0 : 0.000141 g : 0.001851 + g+1 : 0.000112 + g-1 : 0.000132 + g+2 : 0.000012 + g-2 : 0.000245 + g+3 : 0.000314 + g-3 : 0.000264 + g+4 : 0.000279 + g-4 : 0.000353 + + 3 C s : 2.561901 s : 2.561901 + pz : 0.854213 p : 2.788101 + px : 0.976875 + py : 0.957013 + dz2 : 0.047501 d : 0.502107 + dxz : 0.084397 + dyz : 0.070553 + dx2y2 : 0.170473 + dxy : 0.129183 + f0 : 0.005000 f : 0.051591 + f+1 : 0.005912 + f-1 : 0.001886 + f+2 : 0.008259 + f-2 : 0.006193 + f+3 : 0.010646 + f-3 : 0.013695 + g0 : 0.000364 g : 0.002920 + g+1 : 0.000335 + g-1 : 0.000182 + g+2 : 0.000136 + g-2 : 0.000211 + g+3 : 0.000471 + g-3 : 0.000326 + g+4 : 0.000380 + g-4 : 0.000515 + + 4 C s : 2.554063 s : 2.554063 + pz : 0.797813 p : 2.724416 + px : 0.990375 + py : 0.936228 + dz2 : 0.048373 d : 0.551961 + dxz : 0.118028 + dyz : 0.066088 + dx2y2 : 0.162021 + dxy : 0.157450 + f0 : 0.005060 f : 0.054778 + f+1 : 0.006442 + f-1 : 0.002155 + f+2 : 0.008336 + f-2 : 0.006902 + f+3 : 0.010601 + f-3 : 0.015281 + g0 : 0.000359 g : 0.002961 + g+1 : 0.000398 + g-1 : 0.000170 + g+2 : 0.000114 + g-2 : 0.000275 + g+3 : 0.000503 + g-3 : 0.000240 + g+4 : 0.000349 + g-4 : 0.000553 + + 5 C s : 2.546804 s : 2.546804 + pz : 0.844693 p : 2.771920 + px : 0.975042 + py : 0.952185 + dz2 : 0.090343 d : 0.699678 + dxz : 0.121522 + dyz : 0.101365 + dx2y2 : 0.200478 + dxy : 0.185970 + f0 : 0.005428 f : 0.071963 + f+1 : 0.007369 + f-1 : 0.005608 + f+2 : 0.012342 + f-2 : 0.008629 + f+3 : 0.010839 + f-3 : 0.021747 + g0 : 0.000409 g : 0.003366 + g+1 : 0.000363 + g-1 : 0.000182 + g+2 : 0.000147 + g-2 : 0.000339 + g+3 : 0.000486 + g-3 : 0.000472 + g+4 : 0.000483 + g-4 : 0.000485 + + 6 C s : 2.547051 s : 2.547051 + pz : 0.819398 p : 2.744960 + px : 1.001403 + py : 0.924158 + dz2 : 0.053492 d : 0.539661 + dxz : 0.112499 + dyz : 0.062392 + dx2y2 : 0.138677 + dxy : 0.172601 + f0 : 0.005561 f : 0.056097 + f+1 : 0.005125 + f-1 : 0.003696 + f+2 : 0.009930 + f-2 : 0.006142 + f+3 : 0.009584 + f-3 : 0.016058 + g0 : 0.000282 g : 0.002890 + g+1 : 0.000402 + g-1 : 0.000202 + g+2 : 0.000159 + g-2 : 0.000250 + g+3 : 0.000519 + g-3 : 0.000252 + g+4 : 0.000352 + g-4 : 0.000471 + + 7 C s : 2.554122 s : 2.554122 + pz : 0.826520 p : 2.756812 + px : 0.998129 + py : 0.932163 + dz2 : 0.049060 d : 0.543980 + dxz : 0.111652 + dyz : 0.065357 + dx2y2 : 0.143050 + dxy : 0.174860 + f0 : 0.005408 f : 0.055855 + f+1 : 0.005222 + f-1 : 0.003615 + f+2 : 0.009752 + f-2 : 0.005857 + f+3 : 0.009333 + f-3 : 0.016669 + g0 : 0.000303 g : 0.002887 + g+1 : 0.000391 + g-1 : 0.000182 + g+2 : 0.000173 + g-2 : 0.000248 + g+3 : 0.000522 + g-3 : 0.000228 + g+4 : 0.000366 + g-4 : 0.000474 + + 8 C s : 2.556311 s : 2.556311 + pz : 0.825269 p : 2.750983 + px : 0.981691 + py : 0.944023 + dz2 : 0.081172 d : 0.544007 + dxz : 0.056331 + dyz : 0.101079 + dx2y2 : 0.185951 + dxy : 0.119474 + f0 : 0.003252 f : 0.055594 + f+1 : 0.006735 + f-1 : 0.005258 + f+2 : 0.008040 + f-2 : 0.008709 + f+3 : 0.009816 + f-3 : 0.013784 + g0 : 0.000429 g : 0.002858 + g+1 : 0.000210 + g-1 : 0.000185 + g+2 : 0.000166 + g-2 : 0.000313 + g+3 : 0.000369 + g-3 : 0.000498 + g+4 : 0.000494 + g-4 : 0.000193 + + 9 C s : 2.554390 s : 2.554390 + pz : 0.829279 p : 2.760256 + px : 0.997805 + py : 0.933173 + dz2 : 0.053206 d : 0.542158 + dxz : 0.112156 + dyz : 0.062600 + dx2y2 : 0.141867 + dxy : 0.172329 + f0 : 0.005501 f : 0.055779 + f+1 : 0.005007 + f-1 : 0.003771 + f+2 : 0.010107 + f-2 : 0.005871 + f+3 : 0.009437 + f-3 : 0.016084 + g0 : 0.000291 g : 0.002888 + g+1 : 0.000395 + g-1 : 0.000209 + g+2 : 0.000167 + g-2 : 0.000232 + g+3 : 0.000520 + g-3 : 0.000264 + g+4 : 0.000349 + g-4 : 0.000462 + + 10 C s : 2.549114 s : 2.549114 + pz : 0.817288 p : 2.741498 + px : 1.002046 + py : 0.922164 + dz2 : 0.049504 d : 0.544697 + dxz : 0.113781 + dyz : 0.064747 + dx2y2 : 0.141869 + dxy : 0.174798 + f0 : 0.005448 f : 0.056124 + f+1 : 0.005364 + f-1 : 0.003514 + f+2 : 0.009499 + f-2 : 0.006195 + f+3 : 0.009471 + f-3 : 0.016633 + g0 : 0.000298 g : 0.002886 + g+1 : 0.000398 + g-1 : 0.000178 + g+2 : 0.000162 + g-2 : 0.000261 + g+3 : 0.000512 + g-3 : 0.000222 + g+4 : 0.000379 + g-4 : 0.000475 + + 11 H s : 0.651789 s : 0.651789 + pz : 0.119092 p : 0.468488 + px : 0.234763 + py : 0.114633 + dz2 : 0.016336 d : 0.189280 + dxz : 0.061734 + dyz : 0.001491 + dx2y2 : 0.048050 + dxy : 0.061669 + f0 : 0.001365 f : 0.010556 + f+1 : 0.001294 + f-1 : 0.000216 + f+2 : 0.002260 + f-2 : 0.000043 + f+3 : 0.002164 + f-3 : 0.003214 + + 12 H s : 0.765782 s : 0.765782 + pz : 0.077116 p : 0.239643 + px : 0.062220 + py : 0.100308 + dz2 : 0.011713 d : 0.064904 + dxz : 0.006737 + dyz : 0.016210 + dx2y2 : 0.014935 + dxy : 0.015309 + f0 : 0.000116 f : 0.001722 + f+1 : 0.000054 + f-1 : 0.000421 + f+2 : 0.000291 + f-2 : 0.000287 + f+3 : 0.000246 + f-3 : 0.000307 + + 13 H s : 0.754769 s : 0.754769 + pz : 0.071247 p : 0.240760 + px : 0.072071 + py : 0.097442 + dz2 : 0.010427 d : 0.064704 + dxz : 0.007404 + dyz : 0.015312 + dx2y2 : 0.016390 + dxy : 0.015172 + f0 : 0.000114 f : 0.001690 + f+1 : 0.000075 + f-1 : 0.000339 + f+2 : 0.000287 + f-2 : 0.000296 + f+3 : 0.000235 + f-3 : 0.000344 + + 14 H s : 0.765404 s : 0.765404 + pz : 0.070715 p : 0.237565 + px : 0.074443 + py : 0.092408 + dz2 : 0.009489 d : 0.063504 + dxz : 0.007897 + dyz : 0.013787 + dx2y2 : 0.017239 + dxy : 0.015092 + f0 : 0.000109 f : 0.001704 + f+1 : 0.000127 + f-1 : 0.000287 + f+2 : 0.000237 + f-2 : 0.000293 + f+3 : 0.000267 + f-3 : 0.000384 + + 15 H s : 0.775040 s : 0.775040 + pz : 0.073887 p : 0.229941 + px : 0.065839 + py : 0.090214 + dz2 : 0.010110 d : 0.062739 + dxz : 0.008407 + dyz : 0.013513 + dx2y2 : 0.016368 + dxy : 0.014342 + f0 : 0.000106 f : 0.001688 + f+1 : 0.000134 + f-1 : 0.000292 + f+2 : 0.000259 + f-2 : 0.000298 + f+3 : 0.000249 + f-3 : 0.000349 + + 16 H s : 0.776092 s : 0.776092 + pz : 0.059524 p : 0.230103 + px : 0.117659 + py : 0.052920 + dz2 : 0.005605 d : 0.062594 + dxz : 0.019209 + dyz : 0.000208 + dx2y2 : 0.016719 + dxy : 0.020853 + f0 : 0.000199 f : 0.001686 + f+1 : 0.000209 + f-1 : 0.000035 + f+2 : 0.000337 + f-2 : 0.000009 + f+3 : 0.000354 + f-3 : 0.000543 + + 17 H s : 0.775326 s : 0.775326 + pz : 0.071554 p : 0.230226 + px : 0.066430 + py : 0.092242 + dz2 : 0.009427 d : 0.062740 + dxz : 0.007780 + dyz : 0.013575 + dx2y2 : 0.016991 + dxy : 0.014968 + f0 : 0.000108 f : 0.001688 + f+1 : 0.000127 + f-1 : 0.000283 + f+2 : 0.000230 + f-2 : 0.000292 + f+3 : 0.000268 + f-3 : 0.000381 + + 18 H s : 0.768311 s : 0.768311 + pz : 0.073863 p : 0.231765 + px : 0.067935 + py : 0.089967 + dz2 : 0.010113 d : 0.063216 + dxz : 0.008467 + dyz : 0.013567 + dx2y2 : 0.016756 + dxy : 0.014314 + f0 : 0.000107 f : 0.001696 + f+1 : 0.000136 + f-1 : 0.000290 + f+2 : 0.000262 + f-2 : 0.000298 + f+3 : 0.000250 + f-3 : 0.000353 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.3652 8.0000 -0.3652 2.1118 2.1118 0.0000 + 1 C 5.5046 6.0000 0.4954 4.1195 4.1195 -0.0000 + 2 O 8.4339 8.0000 -0.4339 2.0959 2.0959 -0.0000 + 3 C 6.2791 6.0000 -0.2791 3.8640 3.8640 -0.0000 + 4 C 5.9461 6.0000 0.0539 3.6928 3.6928 0.0000 + 5 C 6.0143 6.0000 -0.0143 3.6413 3.6413 0.0000 + 6 C 6.0703 6.0000 -0.0703 3.7960 3.7960 0.0000 + 7 C 6.1091 6.0000 -0.1091 3.8976 3.8976 0.0000 + 8 C 6.1106 6.0000 -0.1106 3.8676 3.8676 -0.0000 + 9 C 6.1391 6.0000 -0.1391 3.9208 3.9208 -0.0000 + 10 C 6.0800 6.0000 -0.0800 3.8501 3.8501 -0.0000 + 11 H 0.7124 1.0000 0.2876 0.9915 0.9915 0.0000 + 12 H 0.9046 1.0000 0.0954 1.0470 1.0470 -0.0000 + 13 H 0.9015 1.0000 0.0985 1.0275 1.0275 0.0000 + 14 H 0.8921 1.0000 0.1079 1.0202 1.0202 -0.0000 + 15 H 0.8910 1.0000 0.1090 1.0263 1.0263 0.0000 + 16 H 0.8733 1.0000 0.1267 1.0110 1.0110 -0.0000 + 17 H 0.8849 1.0000 0.1151 1.0164 1.0164 -0.0000 + 18 H 0.8879 1.0000 0.1121 1.0189 1.0189 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-C ) : 1.1218 B( 0-O , 11-H ) : 0.9086 B( 1-C , 2-O ) : 1.9028 +B( 1-C , 3-C ) : 1.0668 B( 3-C , 4-C ) : 1.6020 B( 3-C , 12-H ) : 1.0405 +B( 4-C , 5-C ) : 0.9908 B( 4-C , 13-H ) : 1.0302 B( 5-C , 6-C ) : 1.2348 +B( 5-C , 10-C ) : 1.2758 B( 6-C , 7-C ) : 1.4056 B( 6-C , 14-H ) : 1.0206 +B( 7-C , 8-C ) : 1.3449 B( 7-C , 15-H ) : 1.0206 B( 8-C , 9-C ) : 1.3688 +B( 8-C , 16-H ) : 1.0107 B( 9-C , 10-C ) : 1.3992 B( 9-C , 17-H ) : 1.0143 +B( 10-C , 18-H ) : 1.0226 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 1 min 16 sec + +Total time .... 76.017 sec +Sum of individual times .... 72.554 sec ( 95.4%) + +SCF preparation .... 0.568 sec ( 0.7%) +Fock matrix formation .... 65.772 sec ( 86.5%) + Startup .... 0.161 sec ( 0.2% of F) + Split-RI-J .... 43.930 sec ( 66.8% of F) + XC integration .... 24.343 sec ( 37.0% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 1.930 sec ( 7.9% of XC) + Density eval. .... 8.188 sec ( 33.6% of XC) + XC-Functional eval. .... 0.164 sec ( 0.7% of XC) + XC-Potential eval. .... 12.897 sec ( 53.0% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.619 sec ( 0.8%) +Total Energy calculation .... 0.251 sec ( 0.3%) +Population analysis .... 0.210 sec ( 0.3%) +Orbital Transformation .... 0.549 sec ( 0.7%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 2.713 sec ( 3.6%) +SOSCF solution .... 1.871 sec ( 2.5%) +Finished LeanSCF after 76.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 114.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 19 +Number of basis functions ... 1056 +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 ( 19 nuclei) + +Tau option for meta-GGA DFT with GIAOs ... Dobson +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.9162, -0.1790, -0.0549) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) + +Calculating integrals ... GIAO Right Hand Sides + -> RI used in SCF. Same chosen for GIAO calculation. + One-electron GIAO integrals (SHARK) ... done ( 0.3 sec) + Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 24.1 sec) + DFT XC-terms ... done ( 32.4 sec) + Extracting occupied and virtual blocks ... + Operator 0 NO= 39 NV=1017 + Transforming and RHS contribution ... done + Adding eps_i * S(B)_ai terms ... done + Projecting overlap derivatives ... done ( 0.3 sec) + Recalculating density on grid ... done ( 0.7 sec) + Calculating the xc-kernel ... done ( 0.0 sec) + Building VXC[dS/dB_ij] ... done ( 5.9 sec) + Transforming to MO basis ... done + Summing VXC[dS/dB_ij] into RHS contribs.... done + GIAO Right hand sides done ( 64.3 sec) + + +Property integrals calculated in 64.4 sec + +Maximum memory used throughout the entire PROPINT-calculation: 254.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -498.529986093024 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 19 +Number of basis functions ... 1056 +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 ... 0.916160 -0.178968 -0.054855 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 57 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 ... 1056 +Dimension of the CPSCF-problem ... 39663 +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 = 1.4997e-01 ( 1.6 sec 0/ 3 done) + ITERATION 1: ||err||_max = 2.0470e-03 ( 1.6 sec 0/ 3 done) + ITERATION 2: ||err||_max = 2.5897e-05 ( 1.6 sec 3/ 3 done) + +CP-SCF equations solved in 4.9 sec +Response densities calculated in 0.2 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 145.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 19 +Number of basis functions ... 1056 +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 ... 0.916160 -0.178968 -0.054855 + +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 ( 19 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 : -498.5299860930242630 Eh +Basis : AO + X Y Z +Electronic contribution: 5.822786112 -0.914609381 -0.217039905 +Nuclear contribution : -6.931150420 1.558390694 0.535686711 + ----------------------------------------- +Total Dipole Moment : -1.108364307 0.643781313 0.318646805 + ----------------------------------------- +Magnitude (a.u.) : 1.320780679 +Magnitude (Debye) : 3.357157690 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.120794 0.015722 0.013911 +Rotational constants in MHz : 3621.312703 471.324548 417.045395 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -1.196546 0.559229 0.001732 +x,y,z [Debye]: -3.041378 1.421447 0.004403 + + + +Dipole moment calculation done in 0.0 sec +GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 3.1 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 0O : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 403.804 8.969 8.102 + 5.022 384.992 19.023 + 5.760 19.252 364.951 + +Paramagnetic contribution to the shielding tensor (ppm): + -390.583 34.527 10.616 + 126.729 -203.133 13.512 + 64.950 8.411 -205.605 + +Total shielding tensor (ppm): + 13.221 43.496 18.719 + 131.750 181.859 32.535 + 70.710 27.663 159.346 + + + Diagonalized sT*s matrix: + + sDSO 392.342 353.260 408.146 iso= 384.582 + sPSO -407.933 -214.159 -177.230 iso= -266.441 + --------------- --------------- --------------- + Total -15.591 139.101 230.916 iso= 118.142 + + Orientation: + X 0.8105026 0.0480034 0.5837647 + Y -0.5231957 0.5074209 0.6846827 + Z -0.2633473 -0.8603602 0.4363811 + + -------------- + Nucleus 1C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 259.046 -3.886 -0.047 + -5.225 248.533 17.474 + -0.849 17.524 228.778 + +Paramagnetic contribution to the shielding tensor (ppm): + -278.180 -35.698 -28.185 + -61.707 -246.483 -60.432 + -43.527 -58.937 -187.193 + +Total shielding tensor (ppm): + -19.134 -39.584 -28.232 + -66.931 2.051 -42.958 + -44.376 -41.413 41.585 + + + Diagonalized sT*s matrix: + + sDSO 262.302 218.471 255.585 iso= 245.452 + sPSO -232.066 -149.967 -329.823 iso= -237.285 + --------------- --------------- --------------- + Total 30.236 68.504 -74.238 iso= 8.167 + + Orientation: + X -0.4729327 -0.0482018 -0.8797791 + Y 0.7700813 -0.5078085 -0.3861416 + Z 0.4281466 0.8601204 -0.2772785 + + -------------- + Nucleus 2O : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 408.448 -11.226 -4.331 + -8.266 397.672 17.646 + -2.589 17.480 377.225 + +Paramagnetic contribution to the shielding tensor (ppm): + -650.679 51.361 1.536 + 59.844 -571.256 -256.830 + 6.473 -257.204 -282.277 + +Total shielding tensor (ppm): + -242.230 40.135 -2.795 + 51.578 -173.585 -239.184 + 3.884 -239.724 94.948 + + + Diagonalized sT*s matrix: + + sDSO 400.639 367.037 415.668 iso= 394.448 + sPSO -626.055 -130.744 -747.413 iso= -501.404 + --------------- --------------- --------------- + Total -225.416 236.293 -331.745 iso= -106.956 + + Orientation: + X 0.9058437 0.0484025 -0.4208377 + Y 0.3402504 0.5086565 0.7908844 + Z 0.2523426 -0.8596079 0.4442943 + + -------------- + Nucleus 3C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 272.137 -6.490 -2.283 + -2.305 253.145 5.145 + 0.123 4.876 247.128 + +Paramagnetic contribution to the shielding tensor (ppm): + -261.120 -37.728 -30.705 + -31.190 -192.484 -51.114 + -26.547 -51.493 -140.600 + +Total shielding tensor (ppm): + 11.016 -44.219 -32.988 + -33.495 60.661 -45.969 + -26.424 -46.617 106.528 + + + Diagonalized sT*s matrix: + + sDSO 264.180 263.994 244.235 iso= 257.470 + sPSO -290.551 -194.897 -108.756 iso= -198.068 + --------------- --------------- --------------- + Total -26.371 69.097 135.479 iso= 59.402 + + Orientation: + X 0.8595518 -0.5089702 -0.0460440 + Y 0.4185988 0.7528782 -0.5078872 + Z 0.2931650 0.4172814 0.8601921 + + -------------- + Nucleus 4C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 269.294 -6.754 -2.155 + -5.079 249.099 7.313 + -1.186 7.314 240.487 + +Paramagnetic contribution to the shielding tensor (ppm): + -300.525 -43.067 -36.086 + -27.629 -223.933 -71.516 + -27.002 -72.598 -149.471 + +Total shielding tensor (ppm): + -31.231 -49.821 -38.240 + -32.708 25.166 -64.204 + -28.188 -65.285 91.016 + + + Diagonalized sT*s matrix: + + sDSO 269.050 253.595 236.235 iso= 252.960 + sPSO -243.274 -325.463 -105.192 iso= -224.643 + --------------- --------------- --------------- + Total 25.776 -71.867 131.043 iso= 28.317 + + Orientation: + X 0.7875771 0.6143747 -0.0476030 + Y -0.5484724 0.6636867 -0.5086235 + Z -0.2808919 0.4266892 0.8596721 + + -------------- + Nucleus 5C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 265.710 0.100 1.640 + -1.975 251.011 8.074 + 0.396 8.182 241.733 + +Paramagnetic contribution to the shielding tensor (ppm): + -316.089 6.078 -10.059 + 8.248 -208.050 -80.875 + -8.854 -80.884 -116.542 + +Total shielding tensor (ppm): + -50.379 6.178 -8.419 + 6.273 42.961 -72.801 + -8.458 -72.702 125.192 + + + Diagonalized sT*s matrix: + + sDSO 255.723 265.782 236.950 iso= 252.818 + sPSO -255.187 -316.683 -68.811 iso= -213.560 + --------------- --------------- --------------- + Total 0.535 -50.901 168.139 iso= 39.258 + + Orientation: + X 0.0212305 0.9986212 -0.0480104 + Y 0.8629993 -0.0425495 -0.5034101 + Z 0.5047588 0.0307453 0.8627127 + + -------------- + Nucleus 6C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 269.332 3.789 3.652 + 0.645 253.467 6.037 + 1.797 6.157 246.814 + +Paramagnetic contribution to the shielding tensor (ppm): + -253.777 32.022 8.690 + 32.919 -239.428 -95.618 + 9.597 -95.476 -127.667 + +Total shielding tensor (ppm): + 15.555 35.811 12.341 + 33.564 14.039 -89.581 + 11.394 -89.319 119.147 + + + Diagonalized sT*s matrix: + + sDSO 269.814 256.662 243.138 iso= 256.538 + sPSO -236.545 -311.850 -72.476 iso= -206.957 + --------------- --------------- --------------- + Total 33.268 -55.188 170.661 iso= 49.581 + + Orientation: + X 0.9138576 -0.4034528 -0.0457171 + Y 0.3279192 0.7997488 -0.5028627 + Z 0.2394436 0.4445534 0.8631565 + + -------------- + Nucleus 7C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 267.701 -4.833 -0.959 + -4.885 255.989 12.645 + -0.932 12.635 241.164 + +Paramagnetic contribution to the shielding tensor (ppm): + -255.078 -26.969 -26.099 + -26.821 -241.743 -103.461 + -26.005 -103.439 -128.907 + +Total shielding tensor (ppm): + 12.624 -31.801 -27.057 + -31.707 14.247 -90.816 + -26.938 -90.804 112.257 + + + Diagonalized sT*s matrix: + + sDSO 270.671 260.337 233.847 iso= 254.951 + sPSO -235.822 -322.827 -67.079 iso= -208.576 + --------------- --------------- --------------- + Total 34.849 -62.490 166.768 iso= 46.376 + + Orientation: + X 0.8766712 0.4787768 -0.0471216 + Y -0.4347842 0.7465522 -0.5036095 + Z -0.2059378 0.4619877 0.8626454 + + -------------- + Nucleus 8C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 259.792 -1.288 0.881 + -0.924 259.876 17.324 + 1.035 17.182 240.196 + +Paramagnetic contribution to the shielding tensor (ppm): + -323.704 6.961 -10.258 + 7.121 -195.565 -76.407 + -10.212 -76.277 -109.139 + +Total shielding tensor (ppm): + -63.912 5.673 -9.377 + 6.197 64.311 -59.083 + -9.177 -59.095 131.057 + + + Diagonalized sT*s matrix: + + sDSO 269.900 259.853 230.110 iso= 253.288 + sPSO -240.083 -324.288 -64.038 iso= -209.469 + --------------- --------------- --------------- + Total 29.818 -64.435 166.072 iso= 43.818 + + Orientation: + X -0.0032288 0.9988304 -0.0482442 + Y 0.8636617 -0.0215330 -0.5036117 + Z 0.5040615 0.0432927 0.8625820 + + -------------- + Nucleus 9C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 266.783 2.464 3.333 + 3.861 255.835 13.900 + 4.125 13.747 240.648 + +Paramagnetic contribution to the shielding tensor (ppm): + -256.162 38.219 11.856 + 36.635 -243.551 -101.233 + 10.911 -101.092 -125.205 + +Total shielding tensor (ppm): + 10.621 40.683 15.189 + 40.497 12.284 -87.333 + 15.036 -87.344 115.442 + + + Diagonalized sT*s matrix: + + sDSO 270.150 260.723 232.394 iso= 254.422 + sPSO -234.840 -323.316 -66.763 iso= -208.306 + --------------- --------------- --------------- + Total 35.310 -62.593 165.630 iso= 46.116 + + Orientation: + X 0.8638506 -0.5014604 -0.0479542 + Y 0.4125411 0.7588617 -0.5039233 + Z 0.2890882 0.4155314 0.8624162 + + -------------- + Nucleus 10C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 268.194 -5.018 -1.489 + -1.701 254.422 7.100 + 0.439 6.894 246.128 + +Paramagnetic contribution to the shielding tensor (ppm): + -253.819 -21.403 -21.478 + -27.029 -244.819 -91.161 + -24.674 -90.907 -145.694 + +Total shielding tensor (ppm): + 14.376 -26.422 -22.966 + -28.730 9.602 -84.061 + -24.234 -84.014 100.434 + + + Diagonalized sT*s matrix: + + sDSO 268.612 258.047 242.084 iso= 256.248 + sPSO -237.070 -316.011 -91.250 iso= -214.777 + --------------- --------------- --------------- + Total 31.542 -57.964 150.834 iso= 41.471 + + Orientation: + X 0.8721832 0.4868993 -0.0471754 + Y -0.4415794 0.7421496 -0.5042039 + Z -0.2104853 0.4605898 0.8622952 + + -------------- + Nucleus 11H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 44.211 1.540 2.937 + 2.076 20.040 7.445 + 3.243 7.411 12.204 + +Paramagnetic contribution to the shielding tensor (ppm): + -13.339 -0.672 -1.971 + 1.913 2.334 -7.406 + -0.440 -7.543 10.549 + +Total shielding tensor (ppm): + 30.873 0.868 0.966 + 3.989 22.374 0.039 + 2.803 -0.132 22.754 + + + Diagonalized sT*s matrix: + + sDSO 24.358 7.643 44.455 iso= 25.485 + sPSO -2.901 15.035 -12.589 iso= -0.152 + --------------- --------------- --------------- + Total 21.457 22.678 31.865 iso= 25.334 + + Orientation: + X -0.2747720 -0.0470937 0.9603554 + Y 0.8341149 -0.5085052 0.2137167 + Z 0.4782811 0.8597701 0.1790045 + + -------------- + Nucleus 12H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 33.831 2.161 1.209 + 2.376 37.217 1.573 + 1.338 1.554 35.828 + +Paramagnetic contribution to the shielding tensor (ppm): + -5.550 -4.819 -2.398 + -3.938 -13.548 -0.308 + -1.914 -0.320 -13.783 + +Total shielding tensor (ppm): + 28.282 -2.658 -1.189 + -1.562 23.669 1.265 + -0.576 1.234 22.045 + + + Diagonalized sT*s matrix: + + sDSO 34.821 39.437 32.618 iso= 35.625 + sPSO -13.464 -16.124 -3.292 iso= -10.960 + --------------- --------------- --------------- + Total 21.356 23.313 29.327 iso= 24.665 + + Orientation: + X -0.0445635 0.4246677 -0.9042519 + Y -0.5055605 0.7711029 0.3870515 + Z 0.8616395 0.4744024 0.1803322 + + -------------- + Nucleus 13H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 34.441 2.337 1.588 + 2.185 35.200 2.718 + 1.501 2.729 32.520 + +Paramagnetic contribution to the shielding tensor (ppm): + -7.161 -6.010 -3.375 + -4.527 -13.070 -1.909 + -2.489 -1.997 -11.632 + +Total shielding tensor (ppm): + 27.281 -3.673 -1.787 + -2.342 22.130 0.810 + -0.988 0.733 20.888 + + + Diagonalized sT*s matrix: + + sDSO 30.824 38.614 32.723 iso= 34.054 + sPSO -10.307 -17.805 -3.750 iso= -10.621 + --------------- --------------- --------------- + Total 20.517 20.809 28.973 iso= 23.433 + + Orientation: + X 0.0378443 0.4675932 -0.8831333 + Y 0.4885241 0.7623002 0.4245500 + Z -0.8717293 0.4474987 0.1995818 + + -------------- + Nucleus 14H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 33.969 -4.035 -2.431 + -4.711 37.512 1.087 + -2.811 1.105 35.605 + +Paramagnetic contribution to the shielding tensor (ppm): + -6.310 5.859 3.963 + 5.842 -15.722 0.536 + 3.931 0.542 -15.459 + +Total shielding tensor (ppm): + 27.659 1.824 1.533 + 1.131 21.790 1.623 + 1.120 1.647 20.146 + + + Diagonalized sT*s matrix: + + sDSO 35.138 40.771 31.177 iso= 35.695 + sPSO -16.017 -18.655 -2.818 iso= -12.497 + --------------- --------------- --------------- + Total 19.121 22.115 28.359 iso= 23.198 + + Orientation: + X -0.0471556 -0.3374457 -0.9401631 + Y -0.5028414 0.8212744 -0.2695529 + Z 0.8630914 0.4600421 -0.2084094 + + -------------- + Nucleus 15H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 31.327 5.781 4.074 + 5.777 33.609 9.053 + 4.066 9.050 24.131 + +Paramagnetic contribution to the shielding tensor (ppm): + -4.824 -7.102 -4.515 + -7.125 -10.246 -7.458 + -4.506 -7.455 -2.721 + +Total shielding tensor (ppm): + 26.502 -1.321 -0.441 + -1.347 23.362 1.594 + -0.439 1.596 21.410 + + + Diagonalized sT*s matrix: + + sDSO 18.630 43.117 27.319 iso= 29.689 + sPSO 1.873 -19.513 -0.153 iso= -5.931 + --------------- --------------- --------------- + Total 20.503 23.605 27.167 iso= 23.758 + + Orientation: + X -0.0485724 0.4264929 -0.9031858 + Y -0.5038049 0.7703340 0.3908531 + Z 0.8624508 0.4740141 0.1774522 + + -------------- + Nucleus 16H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 43.283 -0.763 1.369 + -0.721 22.421 7.028 + 1.391 7.020 14.478 + +Paramagnetic contribution to the shielding tensor (ppm): + -19.726 0.682 -1.262 + 0.646 2.930 -4.372 + -1.290 -4.365 7.876 + +Total shielding tensor (ppm): + 23.557 -0.081 0.107 + -0.075 25.351 2.656 + 0.101 2.655 22.354 + + + Diagonalized sT*s matrix: + + sDSO 10.306 43.357 26.519 iso= 26.727 + sPSO 10.491 -19.794 0.383 iso= -2.973 + --------------- --------------- --------------- + Total 20.797 23.563 26.902 iso= 23.754 + + Orientation: + X -0.0468139 -0.9988933 0.0045326 + Y -0.5038258 0.0196936 -0.8635807 + Z 0.8625358 -0.0427112 -0.5041902 + + -------------- + Nucleus 17H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 31.151 -6.751 -3.078 + -6.569 33.389 10.155 + -2.949 10.135 21.135 + +Paramagnetic contribution to the shielding tensor (ppm): + -4.844 7.824 4.018 + 7.623 -10.035 -8.515 + 3.866 -8.493 0.512 + +Total shielding tensor (ppm): + 26.306 1.073 0.940 + 1.054 23.353 1.640 + 0.917 1.642 21.647 + + + Diagonalized sT*s matrix: + + sDSO 15.379 43.377 26.919 iso= 28.558 + sPSO 5.260 -19.745 0.117 iso= -4.789 + --------------- --------------- --------------- + Total 20.639 23.632 27.036 iso= 23.769 + + Orientation: + X -0.0469757 -0.4586914 -0.8873531 + Y -0.5033956 0.7781529 -0.3755942 + Z 0.8627782 0.4290458 -0.2674575 + + -------------- + Nucleus 18H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 32.086 4.090 2.528 + 5.178 36.280 4.147 + 3.162 4.079 32.195 + +Paramagnetic contribution to the shielding tensor (ppm): + -5.046 -6.410 -3.531 + -7.017 -13.205 -2.836 + -3.895 -2.781 -10.823 + +Total shielding tensor (ppm): + 27.039 -2.320 -1.003 + -1.839 23.075 1.312 + -0.732 1.297 21.373 + + + Diagonalized sT*s matrix: + + sDSO 29.646 41.841 29.073 iso= 33.520 + sPSO -8.991 -19.197 -0.887 iso= -9.691 + --------------- --------------- --------------- + Total 20.655 22.645 28.186 iso= 23.829 + + Orientation: + X -0.0476088 0.4564708 -0.8884637 + Y -0.5052848 0.7562677 0.4156277 + Z 0.8616384 0.4687148 0.1946427 + + + +-------------------------------- +CHEMICAL SHIELDING SUMMARY (ppm) +-------------------------------- + + + Nucleus Element Isotropic Anisotropy + ------- ------- ------------ ------------ + 0 O 118.142 169.161 + 1 C 8.167 -123.609 + 2 O -106.956 -337.184 + 3 C 59.402 114.116 + 4 C 28.317 154.089 + 5 C 39.258 193.322 + 6 C 49.581 181.621 + 7 C 46.376 180.589 + 8 C 43.818 183.381 + 9 C 46.116 179.272 + 10 C 41.471 164.045 + 11 H 25.334 9.798 + 12 H 24.665 6.992 + 13 H 23.433 8.310 + 14 H 23.198 7.741 + 15 H 23.758 5.113 + 16 H 23.754 4.722 + 17 H 23.769 4.900 + 18 H 23.829 6.536 + + +NMR shielding tensor and spin rotation calculation done in 3.2 sec + +Maximum memory used throughout the entire PROP-calculation: 109.9 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 ... 157.118 sec (= 2.619 min) +Startup calculation ... 3.908 sec (= 0.065 min) 2.5 % +SCF iterations ... 77.825 sec (= 1.297 min) 49.5 % +Property integrals ... 65.210 sec (= 1.087 min) 41.5 % +SCF Response ... 6.152 sec (= 0.103 min) 3.9 % +Property calculations ... 4.023 sec (= 0.067 min) 2.6 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 2 minutes 37 seconds 821 msec diff --git a/Vanilla/Cinnamicacid/orca_opt.out b/Vanilla/Cinnamicacid/orca_opt.out new file mode 100644 index 0000000..dcdcc74 --- /dev/null +++ b/Vanilla/Cinnamicacid/orca_opt.out @@ -0,0 +1,7937 @@ + + ***************** + * 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 Jul 16 11:54:35 2026 + * Host name: algochem-pc1 + * Process ID: 19649 + * Working dir.: /home/kilian/NMRProject/Vanilla/Cinnamicacid + *********************************** + + + +*************************************** +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 .... 57 + +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 .... 85 + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 1,O 0) 1.3963 0.546850 + 2. B(O 2,C 1) 1.2586 0.906878 + 3. B(C 3,C 1) 1.4587 0.485521 + 4. B(C 4,C 3) 1.3173 0.816159 + 5. B(C 5,C 4) 1.4575 0.487524 + 6. B(C 6,C 5) 1.3767 0.656004 + 7. B(C 7,C 6) 1.3948 0.613767 + 8. B(C 8,C 7) 1.3871 0.631486 + 9. B(C 9,C 8) 1.3812 0.645240 + 10. B(C 10,C 9) 1.3741 0.662315 + 11. B(C 10,C 5) 1.3792 0.650130 + 12. B(H 11,O 0) 1.0322 0.398804 + 13. B(H 12,C 3) 1.0637 0.396563 + 14. B(H 13,C 4) 1.0805 0.372893 + 15. B(H 14,C 6) 1.0711 0.386040 + 16. B(H 15,C 7) 1.0824 0.370291 + 17. B(H 16,C 8) 1.0805 0.372887 + 18. B(H 17,C 9) 1.0849 0.366891 + 19. B(H 18,C 10) 1.0781 0.376147 + 20. A(C 1,O 0,H 11) 120.8973 0.346317 + 21. A(O 0,C 1,O 2) 117.6435 0.448555 + 22. A(O 0,C 1,C 3) 121.4490 0.403731 + 23. A(O 2,C 1,C 3) 120.9075 0.441908 + 24. A(C 1,C 3,H 12) 119.3770 0.344212 + 25. A(C 4,C 3,H 12) 120.5865 0.376049 + 26. A(C 1,C 3,C 4) 120.0365 0.436448 + 27. A(C 3,C 4,C 5) 123.9007 0.436772 + 28. A(C 3,C 4,H 13) 116.7469 0.372078 + 29. A(C 5,C 4,H 13) 119.3524 0.340917 + 30. A(C 4,C 5,C 10) 119.8366 0.419322 + 31. A(C 4,C 5,C 6) 123.2951 0.419996 + 32. A(C 6,C 5,C 10) 116.8683 0.442277 + 33. A(C 5,C 6,C 7) 122.3077 0.437705 + 34. A(C 7,C 6,H 14) 116.7562 0.356484 + 35. A(C 5,C 6,H 14) 120.9361 0.360544 + 36. A(C 8,C 7,H 15) 121.7034 0.355687 + 37. A(C 6,C 7,H 15) 120.4796 0.353975 + 38. A(C 6,C 7,C 8) 117.8170 0.434711 + 39. A(C 9,C 8,H 16) 120.9531 0.357415 + 40. A(C 7,C 8,H 16) 117.2627 0.356109 + 41. A(C 7,C 8,C 9) 121.7842 0.438646 + 42. A(C 10,C 9,H 17) 120.8056 0.358017 + 43. A(C 8,C 9,H 17) 121.7237 0.356432 + 44. A(C 8,C 9,C 10) 117.4706 0.442439 + 45. A(C 9,C 10,H 18) 117.0300 0.359539 + 46. A(C 5,C 10,H 18) 119.2178 0.358404 + 47. A(C 5,C 10,C 9) 123.7522 0.443043 + 48. D(C 3,C 1,O 0,H 11) -144.5493 0.021617 + 49. D(O 2,C 1,O 0,H 11) 35.4504 0.021617 + 50. D(C 4,C 3,C 1,O 2) 179.9994 0.016050 + 51. D(C 4,C 3,C 1,O 0) -0.0010 0.016050 + 52. D(H 12,C 3,C 1,O 0) 179.9991 0.016050 + 53. D(H 12,C 3,C 1,O 2) -0.0005 0.016050 + 54. D(C 5,C 4,C 3,C 1) 179.9995 0.048345 + 55. D(H 13,C 4,C 3,C 1) -0.0001 0.048345 + 56. D(H 13,C 4,C 3,H 12) 179.9997 0.048345 + 57. D(C 5,C 4,C 3,H 12) -0.0006 0.048345 + 58. D(C 10,C 5,C 4,H 13) 0.0007 0.016183 + 59. D(C 6,C 5,C 4,H 13) -179.9988 0.016183 + 60. D(C 6,C 5,C 4,C 3) 0.0016 0.016183 + 61. D(C 10,C 5,C 4,C 3) -179.9989 0.016183 + 62. D(C 7,C 6,C 5,C 4) 179.9994 0.030003 + 63. D(H 14,C 6,C 5,C 10) 179.9995 0.030003 + 64. D(H 14,C 6,C 5,C 4) -0.0010 0.030003 + 65. D(C 7,C 6,C 5,C 10) -0.0001 0.030003 + 66. D(H 15,C 7,C 6,H 14) 0.0005 0.026036 + 67. D(H 15,C 7,C 6,C 5) -179.9998 0.026036 + 68. D(C 8,C 7,C 6,H 14) -179.9995 0.026036 + 69. D(C 8,C 7,C 6,C 5) 0.0002 0.026036 + 70. D(H 16,C 8,C 7,H 15) -0.0002 0.027658 + 71. D(H 16,C 8,C 7,C 6) 179.9998 0.027658 + 72. D(C 9,C 8,C 7,H 15) 179.9997 0.027658 + 73. D(C 9,C 8,C 7,C 6) -0.0002 0.027658 + 74. D(H 17,C 9,C 8,H 16) -0.0016 0.028959 + 75. D(H 17,C 9,C 8,C 7) 179.9984 0.028959 + 76. D(C 10,C 9,C 8,H 16) -179.9998 0.028959 + 77. D(C 10,C 9,C 8,C 7) 0.0002 0.028959 + 78. D(C 9,C 10,C 5,C 4) -179.9994 0.029430 + 79. D(H 18,C 10,C 9,H 17) 0.0016 0.030625 + 80. D(H 18,C 10,C 9,C 8) 179.9998 0.030625 + 81. D(C 5,C 10,C 9,H 17) -179.9984 0.030625 + 82. D(C 5,C 10,C 9,C 8) -0.0002 0.030625 + 83. D(H 18,C 10,C 5,C 6) -179.9999 0.029430 + 84. D(H 18,C 10,C 5,C 4) 0.0006 0.029430 + 85. D(C 9,C 10,C 5,C 6) 0.0001 0.029430 + ----------------------------------------------------------------- + +Number of atoms .... 19 +Number of degrees of freedom .... 85 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 3.897375 0.387578 0.566707 + C 3.307735 -0.674694 -0.121392 + O 4.069093 -1.557097 -0.596493 + C 1.861351 -0.764654 -0.287364 + C 1.080471 0.168629 0.217026 + C -0.372460 0.162839 0.101457 + C -1.074806 -0.825536 -0.550629 + C -2.466112 -0.810500 -0.648831 + C -3.145076 0.246910 -0.061514 + C -2.480280 1.259442 0.602291 + C -1.109527 1.184545 0.662695 + H 4.807342 0.772608 0.268092 + H 1.447200 -1.588519 -0.817720 + H 1.566674 0.977163 0.743669 + H -0.567867 -1.649616 -1.010070 + H -2.988412 -1.603295 -1.168711 + H -4.222499 0.249609 -0.142976 + H -3.012322 2.086056 1.061289 + H -0.597879 1.978531 1.182475 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 7.364971 0.732416 1.070921 + 1 C 6.0000 0 12.011 6.250713 -1.274987 -0.229398 + 2 O 8.0000 0 15.999 7.689471 -2.942487 -1.127208 + 3 C 6.0000 0 12.011 3.517444 -1.444987 -0.543039 + 4 C 6.0000 0 12.011 2.041794 0.318663 0.410120 + 5 C 6.0000 0 12.011 -0.703847 0.307721 0.191726 + 6 C 6.0000 0 12.011 -2.031089 -1.560037 -1.040538 + 7 C 6.0000 0 12.011 -4.660276 -1.531623 -1.226113 + 8 C 6.0000 0 12.011 -5.943332 0.466592 -0.116245 + 9 C 6.0000 0 12.011 -4.687050 2.380000 1.138165 + 10 C 6.0000 0 12.011 -2.096702 2.238466 1.252312 + 11 H 1.0000 0 1.008 9.084560 1.460018 0.506620 + 12 H 1.0000 0 1.008 2.734812 -3.001866 -1.545267 + 13 H 1.0000 0 1.008 2.960585 1.846570 1.405331 + 14 H 1.0000 0 1.008 -1.073113 -3.117322 -1.908756 + 15 H 1.0000 0 1.008 -5.647280 -3.029788 -2.208544 + 16 H 1.0000 0 1.008 -7.979367 0.471693 -0.270185 + 17 H 1.0000 0 1.008 -5.692464 3.942075 2.005546 + 18 H 1.0000 0 1.008 -1.129828 3.738882 2.234554 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.396272668709 0.00000000 0.00000000 + O 2 1 0 1.258579365306 117.64349590 0.00000000 + C 2 1 3 1.458652179870 121.44896039 180.00035646 + C 4 2 1 1.317269905748 120.03651429 0.00000000 + C 5 4 2 1.457531546356 123.90070258 179.99948008 + C 6 5 4 1.376732071151 123.29514920 0.00000000 + C 7 6 5 1.394848414609 122.30772852 179.99936976 + C 8 7 6 1.387101034491 117.81698579 0.00000000 + C 9 8 7 1.381235624600 121.78421016 0.00000000 + C 10 9 8 1.374125900649 117.47063243 0.00000000 + H 1 2 3 1.032210715026 120.89734741 35.45038504 + H 4 2 1 1.063744365796 119.37703175 179.99914509 + H 5 4 2 1.080496846739 116.74686693 0.00000000 + H 7 6 5 1.071065370835 120.93605164 0.00000000 + H 8 7 6 1.082403074841 120.47958671 180.00020968 + H 9 8 7 1.080501579348 117.26273025 179.99982102 + H 10 9 8 1.084914078978 121.72373476 179.99841503 + H 11 10 9 1.078132038528 117.02998187 179.99980625 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.638572952140 0.00000000 0.00000000 + O 2 1 0 2.378370318233 117.64349590 0.00000000 + C 2 1 3 2.756453144602 121.44896039 180.00035646 + C 4 2 1 2.489279366320 120.03651429 0.00000000 + C 5 4 2 2.754335454163 123.90070258 179.99948008 + C 6 5 4 2.601646574262 123.29514920 0.00000000 + C 7 6 5 2.635881501944 122.30772852 179.99936976 + C 8 7 6 2.621241075266 117.81698579 0.00000000 + C 9 8 7 2.610157056910 121.78421016 0.00000000 + C 10 9 8 2.596721625754 117.47063243 0.00000000 + H 1 2 3 1.950595563898 120.89734741 35.45038504 + H 4 2 1 2.010185527856 119.37703175 179.99914509 + H 5 4 2 2.041843128903 116.74686693 0.00000000 + H 7 6 5 2.024020222405 120.93605164 0.00000000 + H 8 7 6 2.045445377964 120.47958671 180.00020968 + H 9 8 7 2.041852072238 117.26273025 179.99982102 + H 10 9 8 2.050190488103 121.72373476 179.99841503 + H 11 10 9 2.037374289024 117.02998187 179.99980625 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2O basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9C basis set group => 2 +Atom 10C basis set group => 2 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2O basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9C basis set group => 2 +Atom 10C basis set group => 2 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 + + + ************************************************************ + * 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 ... 19 +Number of basis functions ... 194 +Number of shells ... 90 +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 ... 627 + # of shells in Aux-J ... 205 + 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 = 90 + => 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 ... 4095 +Shell pairs after pre-screening ... 3499 +Total number of primitive shell pairs ... 15045 +Primitive shell pairs kept ... 9078 + la=0 lb=0: 1058 shell pairs + la=1 lb=0: 1274 shell pairs + la=1 lb=1: 409 shell pairs + la=2 lb=0: 438 shell pairs + la=2 lb=1: 271 shell pairs + la=2 lb=2: 49 shell pairs + +Checking whether 4 symmetric matrices of dimension 194 fit in memory +:Max Core in MB = 4096.00 + MB in use = 7.85 + MB left = 4088.15 + MB needed = 0.58 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 530.880523518159 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.691e-04 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 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 ... 91973 +Total number of batches ... 1445 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4841 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 24.2 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 .... 627 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 78 + Basis Dimension Dim .... 194 + Nuclear Repulsion ENuc .... 530.8805235182 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 ( 0.1 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) + promolecular density results + # of electrons = 77.998352327 + EX = -64.674608882 + EC = -2.592303898 + EX+EC = -67.266912780 +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 ( 0.2 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.6 sec +Maximum memory used throughout the entire GUESS-calculation: 10.6 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 -496.9767368939957350 0.00e+00 1.39e-02 2.21e-01 2.50e-01 0.700 0.1 +Warning: op=0 Small HOMO/LUMO gap ( 0.091) - skipping pre-diagonalization + Will do a full diagonalization + 2 -497.1077198139554412 -1.31e-01 7.59e-03 9.56e-02 8.14e-02 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -497.1505822772331840 -4.29e-02 2.86e-03 1.32e-02 2.64e-02 0.700 0.1 + 4 -497.1775535625782823 -2.70e-02 4.64e-03 2.42e-02 9.87e-03 0.000 0.1 + 5 -497.2383826048038600 -6.08e-02 1.16e-03 5.73e-03 6.55e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -497.2388503701232594 -4.68e-04 5.11e-04 3.01e-03 2.31e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 7 -497.2388823238926534 -3.20e-05 4.76e-04 5.10e-03 7.24e-04 0.1 + 8 -497.2388126963297736 6.96e-05 3.45e-04 4.12e-03 2.15e-03 0.1 + 9 -497.2388924429056942 -7.97e-05 1.72e-04 2.35e-03 2.05e-04 0.1 + 10 -497.2388867036200963 5.74e-06 1.15e-04 1.65e-03 4.59e-04 0.1 + 11 -497.2388940100196351 -7.31e-06 3.13e-05 2.36e-04 5.11e-05 0.1 + 12 -497.2388938334337354 1.77e-07 1.97e-05 1.40e-04 1.31e-04 0.1 + 13 -497.2388940667295856 -2.33e-07 1.14e-05 9.06e-05 2.10e-05 0.1 + 14 -497.2388940455444981 2.12e-08 6.87e-06 5.36e-05 2.28e-05 0.1 + 15 -497.2388940776542086 -3.21e-08 2.44e-06 2.73e-05 3.54e-06 0.1 + 16 -497.2388940763479468 1.31e-09 1.75e-06 2.08e-05 9.06e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 16 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -497.23889407630088 Eh -13530.55819 eV + +Components: +Nuclear Repulsion : 530.88052351815907 Eh 14445.99347 eV +Electronic Energy : -1028.11941759445995 Eh -27976.55165 eV +One Electron Energy: -1727.47865930705279 Eh -47007.08411 eV +Two Electron Energy: 699.35924171259285 Eh 19030.53246 eV + +Virial components: +Potential Energy : -990.09818774597647 Eh -26941.94139 eV +Kinetic Energy : 492.85929366967554 Eh 13411.38320 eV +Virial Ratio : 2.00888610697389 + +DFT components: +N(Alpha) : 38.999991569956 electrons +N(Beta) : 38.999991569956 electrons +N(Total) : 77.999983139913 electrons +E(X) : -65.715475819902 Eh +E(C) : -2.612627055990 Eh +E(XC) : -68.328102875892 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.3063e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.0814e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.7473e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.3089e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 9.0586e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.1731e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.787636 -511.2376 + 1 2.0000 -18.729275 -509.6495 + 2 2.0000 -10.013652 -272.4853 + 3 2.0000 -9.918056 -269.8840 + 4 2.0000 -9.915335 -269.8100 + 5 2.0000 -9.910784 -269.6861 + 6 2.0000 -9.909543 -269.6524 + 7 2.0000 -9.909520 -269.6517 + 8 2.0000 -9.908955 -269.6364 + 9 2.0000 -9.908647 -269.6280 + 10 2.0000 -9.906987 -269.5828 + 11 2.0000 -0.959678 -26.1142 + 12 2.0000 -0.875767 -23.8308 + 13 2.0000 -0.799286 -21.7497 + 14 2.0000 -0.741500 -20.1772 + 15 2.0000 -0.685951 -18.6657 + 16 2.0000 -0.681421 -18.5424 + 17 2.0000 -0.593141 -16.1402 + 18 2.0000 -0.563942 -15.3457 + 19 2.0000 -0.543531 -14.7902 + 20 2.0000 -0.522225 -14.2105 + 21 2.0000 -0.480787 -13.0829 + 22 2.0000 -0.456711 -12.4277 + 23 2.0000 -0.420445 -11.4409 + 24 2.0000 -0.414491 -11.2789 + 25 2.0000 -0.396057 -10.7773 + 26 2.0000 -0.387310 -10.5392 + 27 2.0000 -0.385216 -10.4823 + 28 2.0000 -0.371042 -10.0966 + 29 2.0000 -0.356471 -9.7001 + 30 2.0000 -0.349119 -9.5000 + 31 2.0000 -0.316335 -8.6079 + 32 2.0000 -0.312369 -8.5000 + 33 2.0000 -0.305312 -8.3079 + 34 2.0000 -0.288100 -7.8396 + 35 2.0000 -0.258124 -7.0239 + 36 2.0000 -0.244496 -6.6531 + 37 2.0000 -0.223508 -6.0820 + 38 2.0000 -0.205506 -5.5921 + 39 0.0000 -0.100176 -2.7259 + 40 0.0000 -0.049721 -1.3530 + 41 0.0000 -0.024454 -0.6654 + 42 0.0000 0.007240 0.1970 + 43 0.0000 0.035108 0.9553 + 44 0.0000 0.043366 1.1801 + 45 0.0000 0.052500 1.4286 + 46 0.0000 0.080453 2.1892 + 47 0.0000 0.092544 2.5183 + 48 0.0000 0.110855 3.0165 + 49 0.0000 0.115861 3.1527 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 O : -0.246552 + 1 C : 0.161647 + 2 O : -0.222434 + 3 C : -0.024722 + 4 C : 0.040969 + 5 C : 0.135898 + 6 C : -0.035399 + 7 C : 0.031832 + 8 C : 0.015187 + 9 C : 0.044185 + 10 C : -0.038241 + 11 H : 0.221277 + 12 H : 0.004025 + 13 H : -0.003324 + 14 H : -0.026654 + 15 H : -0.010942 + 16 H : -0.010412 + 17 H : -0.010520 + 18 H : -0.025821 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 O s : 3.706592 s : 3.706592 + pz : 1.650096 p : 4.530721 + px : 1.350947 + py : 1.529678 + dz2 : 0.001590 d : 0.009239 + dxz : 0.001861 + dyz : 0.002649 + dx2y2 : 0.002063 + dxy : 0.001076 + + 1 C s : 3.039654 s : 3.039654 + pz : 0.854535 p : 2.684509 + px : 0.976298 + py : 0.853677 + dz2 : 0.013715 d : 0.114190 + dxz : 0.016790 + dyz : 0.020432 + dx2y2 : 0.035488 + dxy : 0.027765 + + 2 O s : 3.765205 s : 3.765205 + pz : 1.408906 p : 4.442002 + px : 1.603499 + py : 1.429596 + dz2 : 0.002228 d : 0.015227 + dxz : 0.002540 + dyz : 0.002862 + dx2y2 : 0.003153 + dxy : 0.004443 + + 3 C s : 3.219950 s : 3.219950 + pz : 0.980520 p : 2.774014 + px : 0.887000 + py : 0.906495 + dz2 : 0.003514 d : 0.030758 + dxz : 0.005023 + dyz : 0.004361 + dx2y2 : 0.010223 + dxy : 0.007637 + + 4 C s : 3.238683 s : 3.238683 + pz : 0.904020 p : 2.686149 + px : 0.896436 + py : 0.885693 + dz2 : 0.003429 d : 0.034198 + dxz : 0.007445 + dyz : 0.004085 + dx2y2 : 0.009616 + dxy : 0.009622 + + 5 C s : 2.997371 s : 2.997371 + pz : 0.978983 p : 2.824478 + px : 0.884201 + py : 0.961294 + dz2 : 0.005645 d : 0.042253 + dxz : 0.007904 + dyz : 0.005731 + dx2y2 : 0.011703 + dxy : 0.011271 + + 6 C s : 3.231370 s : 3.231370 + pz : 0.952168 p : 2.770751 + px : 0.911365 + py : 0.907217 + dz2 : 0.003556 d : 0.033279 + dxz : 0.007173 + dyz : 0.003935 + dx2y2 : 0.008387 + dxy : 0.010227 + + 7 C s : 3.166522 s : 3.166522 + pz : 0.940328 p : 2.768713 + px : 0.947532 + py : 0.880853 + dz2 : 0.003248 d : 0.032933 + dxz : 0.006843 + dyz : 0.003982 + dx2y2 : 0.008875 + dxy : 0.009986 + + 8 C s : 3.160048 s : 3.160048 + pz : 0.963999 p : 2.790878 + px : 0.863973 + py : 0.962906 + dz2 : 0.005241 d : 0.033888 + dxz : 0.004299 + dyz : 0.005632 + dx2y2 : 0.011019 + dxy : 0.007698 + + 9 C s : 3.164368 s : 3.164368 + pz : 0.948677 p : 2.757586 + px : 0.936964 + py : 0.871945 + dz2 : 0.003617 d : 0.033861 + dxz : 0.007156 + dyz : 0.003890 + dx2y2 : 0.008961 + dxy : 0.010237 + + 10 C s : 3.239814 s : 3.239814 + pz : 0.943933 p : 2.764251 + px : 0.909965 + py : 0.910352 + dz2 : 0.003172 d : 0.034177 + dxz : 0.007557 + dyz : 0.004044 + dx2y2 : 0.008839 + dxy : 0.010564 + + 11 H s : 0.719649 s : 0.719649 + pz : 0.013777 p : 0.059074 + px : 0.029186 + py : 0.016110 + + 12 H s : 0.971044 s : 0.971044 + pz : 0.007774 p : 0.024931 + px : 0.005605 + py : 0.011552 + + 13 H s : 0.979082 s : 0.979082 + pz : 0.006993 p : 0.024242 + px : 0.006879 + py : 0.010371 + + 14 H s : 1.002366 s : 1.002366 + pz : 0.006877 p : 0.024287 + px : 0.006791 + py : 0.010620 + + 15 H s : 0.987760 s : 0.987760 + pz : 0.007180 p : 0.023182 + px : 0.006181 + py : 0.009821 + + 16 H s : 0.987004 s : 0.987004 + pz : 0.004766 p : 0.023408 + px : 0.014412 + py : 0.004229 + + 17 H s : 0.987358 s : 0.987358 + pz : 0.006586 p : 0.023162 + px : 0.006302 + py : 0.010274 + + 18 H s : 1.002098 s : 1.002098 + pz : 0.007267 p : 0.023723 + px : 0.006454 + py : 0.010001 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 O : -0.110476 + 1 C : 0.078803 + 2 O : -0.190082 + 3 C : -0.054620 + 4 C : 0.026466 + 5 C : -0.040130 + 6 C : -0.001573 + 7 C : -0.021339 + 8 C : -0.012739 + 9 C : -0.025914 + 10 C : -0.006026 + 11 H : 0.138970 + 12 H : 0.036250 + 13 H : 0.033810 + 14 H : 0.025636 + 15 H : 0.033068 + 16 H : 0.028356 + 17 H : 0.034284 + 18 H : 0.027254 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 O s : 3.459972 s : 3.459972 + pz : 1.658185 p : 4.631048 + px : 1.418747 + py : 1.554116 + dz2 : 0.002322 d : 0.019456 + dxz : 0.003721 + dyz : 0.005356 + dx2y2 : 0.004806 + dxy : 0.003252 + + 1 C s : 2.870735 s : 2.870735 + pz : 0.867576 p : 2.797375 + px : 1.021857 + py : 0.907943 + dz2 : 0.026228 d : 0.253087 + dxz : 0.035787 + dyz : 0.045928 + dx2y2 : 0.081022 + dxy : 0.064122 + + 2 O s : 3.587055 s : 3.587055 + pz : 1.427653 p : 4.576310 + px : 1.649454 + py : 1.499203 + dz2 : 0.003390 d : 0.026717 + dxz : 0.004231 + dyz : 0.005289 + dx2y2 : 0.004577 + dxy : 0.009231 + + 3 C s : 2.864294 s : 2.864294 + pz : 1.015391 p : 3.100651 + px : 1.027036 + py : 1.058224 + dz2 : 0.008922 d : 0.089675 + dxz : 0.013376 + dyz : 0.012229 + dx2y2 : 0.031296 + dxy : 0.023852 + + 4 C s : 2.861220 s : 2.861220 + pz : 0.946283 p : 3.018508 + px : 1.035373 + py : 1.036851 + dz2 : 0.008576 d : 0.093806 + dxz : 0.017790 + dyz : 0.011207 + dx2y2 : 0.028686 + dxy : 0.027548 + + 5 C s : 2.833242 s : 2.833242 + pz : 1.001020 p : 3.091092 + px : 1.036521 + py : 1.053551 + dz2 : 0.013273 d : 0.115796 + dxz : 0.019434 + dyz : 0.016172 + dx2y2 : 0.034195 + dxy : 0.032722 + + 6 C s : 2.850475 s : 2.850475 + pz : 0.979760 p : 3.059411 + px : 1.058027 + py : 1.021624 + dz2 : 0.008436 d : 0.091686 + dxz : 0.018007 + dyz : 0.010605 + dx2y2 : 0.025833 + dxy : 0.028805 + + 7 C s : 2.858945 s : 2.858945 + pz : 0.986597 p : 3.072792 + px : 1.059682 + py : 1.026513 + dz2 : 0.007737 d : 0.089601 + dxz : 0.016970 + dyz : 0.010457 + dx2y2 : 0.026446 + dxy : 0.027991 + + 8 C s : 2.857125 s : 2.857125 + pz : 0.981395 p : 3.063274 + px : 1.042217 + py : 1.039662 + dz2 : 0.011949 d : 0.092340 + dxz : 0.011000 + dyz : 0.015920 + dx2y2 : 0.030566 + dxy : 0.022905 + + 9 C s : 2.853510 s : 2.853510 + pz : 0.988739 p : 3.079641 + px : 1.066053 + py : 1.024848 + dz2 : 0.008592 d : 0.092762 + dxz : 0.018121 + dyz : 0.010452 + dx2y2 : 0.026739 + dxy : 0.028859 + + 10 C s : 2.850426 s : 2.850426 + pz : 0.977628 p : 3.061290 + px : 1.064191 + py : 1.019470 + dz2 : 0.007828 d : 0.094310 + dxz : 0.018807 + dyz : 0.010596 + dx2y2 : 0.026625 + dxy : 0.030454 + + 11 H s : 0.712601 s : 0.712601 + pz : 0.035533 p : 0.148430 + px : 0.075125 + py : 0.037772 + + 12 H s : 0.888644 s : 0.888644 + pz : 0.023534 p : 0.075107 + px : 0.017997 + py : 0.033576 + + 13 H s : 0.893471 s : 0.893471 + pz : 0.020908 p : 0.072719 + px : 0.021156 + py : 0.030655 + + 14 H s : 0.901355 s : 0.901355 + pz : 0.020377 p : 0.073008 + px : 0.020887 + py : 0.031744 + + 15 H s : 0.897738 s : 0.897738 + pz : 0.021009 p : 0.069194 + px : 0.019038 + py : 0.029146 + + 16 H s : 0.901919 s : 0.901919 + pz : 0.014222 p : 0.069725 + px : 0.042452 + py : 0.013050 + + 17 H s : 0.897146 s : 0.897146 + pz : 0.019215 p : 0.068571 + px : 0.019162 + py : 0.030193 + + 18 H s : 0.902209 s : 0.902209 + pz : 0.021530 p : 0.070538 + px : 0.019265 + py : 0.029742 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.2466 8.0000 -0.2466 2.1887 2.1887 -0.0000 + 1 C 5.8384 6.0000 0.1616 4.3028 4.3028 -0.0000 + 2 O 8.2224 8.0000 -0.2224 2.2529 2.2529 -0.0000 + 3 C 6.0247 6.0000 -0.0247 3.7390 3.7390 -0.0000 + 4 C 5.9590 6.0000 0.0410 3.7552 3.7552 -0.0000 + 5 C 5.8641 6.0000 0.1359 3.7654 3.7654 -0.0000 + 6 C 6.0354 6.0000 -0.0354 3.8549 3.8549 -0.0000 + 7 C 5.9682 6.0000 0.0318 3.8323 3.8323 0.0000 + 8 C 5.9848 6.0000 0.0152 3.8365 3.8365 0.0000 + 9 C 5.9558 6.0000 0.0442 3.7938 3.7938 -0.0000 + 10 C 6.0382 6.0000 -0.0382 3.8459 3.8459 -0.0000 + 11 H 0.7787 1.0000 0.2213 0.9933 0.9933 0.0000 + 12 H 0.9960 1.0000 0.0040 1.0150 1.0150 -0.0000 + 13 H 1.0033 1.0000 -0.0033 1.0258 1.0258 -0.0000 + 14 H 1.0267 1.0000 -0.0267 0.9868 0.9868 0.0000 + 15 H 1.0109 1.0000 -0.0109 0.9777 0.9777 0.0000 + 16 H 1.0104 1.0000 -0.0104 0.9784 0.9784 -0.0000 + 17 H 1.0105 1.0000 -0.0105 0.9778 0.9778 -0.0000 + 18 H 1.0258 1.0000 -0.0258 0.9859 0.9859 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-C ) : 1.1755 B( 0-O , 11-H ) : 0.9061 B( 1-C , 2-O ) : 2.0178 +B( 1-C , 3-C ) : 1.0363 B( 3-C , 4-C ) : 1.6687 B( 3-C , 12-H ) : 0.9683 +B( 4-C , 5-C ) : 1.0510 B( 4-C , 13-H ) : 0.9760 B( 5-C , 6-C ) : 1.3440 +B( 5-C , 10-C ) : 1.3315 B( 6-C , 7-C ) : 1.3944 B( 6-C , 14-H ) : 0.9792 +B( 7-C , 8-C ) : 1.3731 B( 7-C , 15-H ) : 0.9817 B( 8-C , 9-C ) : 1.3600 +B( 8-C , 16-H ) : 0.9800 B( 9-C , 10-C ) : 1.3804 B( 9-C , 17-H ) : 0.9867 +B( 10-C , 18-H ) : 0.9891 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 2 sec + +Total time .... 2.521 sec +Sum of individual times .... 2.394 sec ( 94.9%) + +SCF preparation .... 0.418 sec ( 16.6%) +Fock matrix formation .... 1.744 sec ( 69.2%) + Startup .... 0.003 sec ( 0.2% of F) + Split-RI-J .... 0.622 sec ( 35.7% of F) + XC integration .... 1.162 sec ( 66.6% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.318 sec ( 27.3% of XC) + Density eval. .... 0.182 sec ( 15.6% of XC) + XC-Functional eval. .... 0.060 sec ( 5.2% of XC) + XC-Potential eval. .... 0.240 sec ( 20.6% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.025 sec ( 1.0%) +Total Energy calculation .... 0.012 sec ( 0.5%) +Population analysis .... 0.014 sec ( 0.5%) +Orbital Transformation .... 0.019 sec ( 0.8%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.084 sec ( 3.3%) +SOSCF solution .... 0.078 sec ( 3.1%) +Finished LeanSCF after 2.5 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 11.2 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.020032526 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -497.258926602674 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.4 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : 0.000254278 0.000115241 0.000088028 + 2 C : 0.000284317 -0.000054100 -0.000013168 + 3 O : 0.000213561 -0.000163370 -0.000079712 + 4 C : 0.000271244 -0.000141403 -0.000059983 + 5 C : 0.000196522 0.000069788 0.000061096 + 6 C : -0.000025302 0.000049007 0.000028217 + 7 C : -0.000136560 -0.000203980 -0.000134031 + 8 C : -0.000302028 -0.000200769 -0.000144941 + 9 C : -0.000325244 0.000015916 -0.000015604 + 10 C : -0.000260810 0.000231448 0.000119718 + 11 C : -0.000100089 0.000273156 0.000157532 + 12 H : 0.000057036 0.000021617 0.000006800 + 13 H : 0.000070769 -0.000076113 -0.000039727 + 14 H : 0.000074015 0.000050677 0.000038773 + 15 H : -0.000025804 -0.000112529 -0.000069976 + 16 H : -0.000072694 -0.000082107 -0.000055310 + 17 H : -0.000109982 0.000002227 -0.000007153 + 18 H : -0.000065844 0.000085894 0.000046852 + 19 H : 0.000002616 0.000119399 0.000072589 + +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 ... 0.0010409188 +RMS gradient ... 0.0001378731 +MAX gradient ... 0.0003252443 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.008810779 -0.024219239 0.004728135 + 2 C : -0.082521369 0.038183142 0.026699046 + 3 O : 0.031304230 -0.028284305 -0.011424319 + 4 C : -0.035124598 -0.007489554 -0.011001590 + 5 C : 0.032683232 -0.017246530 -0.007542952 + 6 C : -0.018217879 -0.005182561 -0.004372566 + 7 C : 0.019020233 0.019795614 0.013399250 + 8 C : -0.016096443 -0.005554873 -0.004509802 + 9 C : 0.020765821 0.005900664 0.005156858 + 10 C : 0.004999415 0.001600459 0.001359404 + 11 C : -0.003856651 -0.024742103 -0.015231743 + 12 H : 0.037608792 0.035513463 -0.003498495 + 13 H : -0.000313595 0.023112697 0.012991370 + 14 H : -0.002397312 -0.013518305 -0.008150585 + 15 H : -0.012390627 0.015723446 0.008464404 + 16 H : 0.006077657 0.008053509 0.005337534 + 17 H : 0.015543577 -0.002978488 -0.000626025 + 18 H : 0.005391576 -0.007145970 -0.003923003 + 19 H : -0.011286837 -0.011521065 -0.007854921 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0001331382 0.0000928833 -0.0002738747 + +Norm of the Cartesian gradient ... 0.1494328630 +RMS gradient ... 0.0197928662 +MAX gradient ... 0.0825213695 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.602 sec + +Densities .... 0.013 sec ( 2.1%) +One electron gradient .... 0.042 sec ( 7.1%) +RI-J Coulomb gradient .... 0.142 sec ( 23.6%) +XC gradient .... 0.373 sec ( 61.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 30.7 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 .... 19 +Number of internal coordinates .... 85 +Current Energy .... -497.258926603 Eh +Current gradient norm .... 0.149432863 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 .... 0.956207274 +Lowest eigenvalues of augmented Hessian: + -0.036494803 0.016084469 0.016183279 0.017858961 0.022868181 +Length of the computed step .... 0.306095101 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.015050 + iter: 5 x= -0.005297 g= 28.990658 f(x)= 0.246470 + iter: 10 x= -0.039951 g= 1.003152 f(x)= 0.000084 +The output lambda is .... -0.039951 (13 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0325395687 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0600795874 RMS(Int)= 2.5492552023 + Iter 5: RMS(Cart)= 0.0000002043 RMS(Int)= 0.0000001605 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0151462773 0.0001000000 NO + MAX gradient 0.0570296985 0.0003000000 NO + RMS step 0.0325395687 0.0020000000 NO + MAX step 0.1116938443 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0572 Max(Angles) 5.68 + Max(Dihed) 6.40 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,O 0) 1.3963 0.028807 -0.0260 1.3703 + 2. B(O 2,C 1) 1.2586 0.043078 -0.0241 1.2345 + 3. B(C 3,C 1) 1.4587 -0.001570 0.0016 1.4602 + 4. B(C 4,C 3) 1.3173 -0.057030 0.0353 1.3525 + 5. B(C 5,C 4) 1.4575 -0.009670 0.0097 1.4672 + 6. B(C 6,C 5) 1.3767 -0.035909 0.0275 1.4042 + 7. B(C 7,C 6) 1.3948 -0.009194 0.0071 1.4019 + 8. B(C 8,C 7) 1.3871 -0.020070 0.0153 1.4024 + 9. B(C 9,C 8) 1.3812 -0.022953 0.0175 1.3988 + 10. B(C 10,C 9) 1.3741 -0.027040 0.0207 1.3949 + 11. B(C 10,C 5) 1.3792 -0.033651 0.0264 1.4055 + 12. B(H 11,O 0) 1.0322 0.047415 -0.0572 0.9750 + 13. B(H 12,C 3) 1.0637 -0.024258 0.0294 1.0932 + 14. B(H 13,C 4) 1.0805 -0.015166 0.0194 1.0999 + 15. B(H 14,C 6) 1.0711 -0.021592 0.0268 1.0979 + 16. B(H 15,C 7) 1.0824 -0.011394 0.0147 1.0971 + 17. B(H 16,C 8) 1.0805 -0.015459 0.0198 1.1003 + 18. B(H 17,C 9) 1.0849 -0.009750 0.0127 1.0976 + 19. B(H 18,C 10) 1.0781 -0.017629 0.0224 1.1006 + 20. A(C 1,O 0,H 11) 120.90 0.038260 -5.68 115.22 + 21. A(O 0,C 1,O 2) 117.64 -0.026418 3.23 120.88 + 22. A(O 0,C 1,C 3) 121.45 0.036561 -4.57 116.87 + 23. A(O 2,C 1,C 3) 120.91 -0.010143 1.34 122.25 + 24. A(C 1,C 3,H 12) 119.38 0.016427 -2.31 117.07 + 25. A(C 4,C 3,H 12) 120.59 -0.005038 0.82 121.41 + 26. A(C 1,C 3,C 4) 120.04 -0.011389 1.48 121.52 + 27. A(C 3,C 4,C 5) 123.90 -0.012521 1.61 125.51 + 28. A(C 3,C 4,H 13) 116.75 0.001173 -0.04 116.71 + 29. A(C 5,C 4,H 13) 119.35 0.011348 -1.57 117.78 + 30. A(C 4,C 5,C 10) 119.84 0.003476 -0.49 119.35 + 31. A(C 4,C 5,C 6) 123.30 -0.000882 0.05 123.35 + 32. A(C 6,C 5,C 10) 116.87 -0.002595 0.44 117.30 + 33. A(C 5,C 6,C 7) 122.31 0.005096 -0.67 121.64 + 34. A(C 7,C 6,H 14) 116.76 -0.005053 0.70 117.45 + 35. A(C 5,C 6,H 14) 120.94 -0.000043 -0.03 120.91 + 36. A(C 8,C 7,H 15) 121.70 0.006094 -0.71 120.99 + 37. A(C 6,C 7,H 15) 120.48 0.004732 -0.52 119.96 + 38. A(C 6,C 7,C 8) 117.82 -0.010827 1.23 119.05 + 39. A(C 9,C 8,H 16) 120.95 0.000665 -0.09 120.87 + 40. A(C 7,C 8,H 16) 117.26 -0.006377 0.93 118.20 + 41. A(C 7,C 8,C 9) 121.78 0.005711 -0.85 120.94 + 42. A(C 10,C 9,H 17) 120.81 0.003149 -0.40 120.41 + 43. A(C 8,C 9,H 17) 121.72 0.004581 -0.61 121.12 + 44. A(C 8,C 9,C 10) 117.47 -0.007730 1.00 118.47 + 45. A(C 9,C 10,H 18) 117.03 -0.008565 1.06 118.09 + 46. A(C 5,C 10,H 18) 119.22 -0.001779 0.09 119.31 + 47. A(C 5,C 10,C 9) 123.75 0.010344 -1.15 122.60 + 48. D(C 3,C 1,O 0,H 11) -144.55 0.006836 -6.40 -150.95 + 49. D(O 2,C 1,O 0,H 11) 35.45 0.005599 -5.17 30.28 + 50. D(C 4,C 3,C 1,O 2) 180.00 -0.000147 0.17 180.17 + 51. D(C 4,C 3,C 1,O 0) -0.00 -0.001424 1.44 1.43 + 52. D(H 12,C 3,C 1,O 0) 180.00 -0.001412 1.43 181.42 + 53. D(H 12,C 3,C 1,O 2) -0.00 -0.000134 0.16 0.16 + 54. D(C 5,C 4,C 3,C 1) 180.00 0.000032 -0.03 179.97 + 55. D(H 13,C 4,C 3,C 1) -0.00 -0.000110 0.08 0.08 + 56. D(H 13,C 4,C 3,H 12) 180.00 -0.000123 0.09 180.09 + 57. D(C 5,C 4,C 3,H 12) -0.00 0.000019 -0.02 -0.02 + 58. D(C 10,C 5,C 4,H 13) 0.00 0.000053 -0.04 -0.04 + 59. D(C 6,C 5,C 4,H 13) -180.00 0.000037 -0.02 -180.02 + 60. D(C 6,C 5,C 4,C 3) 0.00 -0.000109 0.09 0.10 + 61. D(C 10,C 5,C 4,C 3) -180.00 -0.000093 0.08 -179.92 + 62. D(C 7,C 6,C 5,C 4) 180.00 -0.000014 0.01 180.01 + 63. D(H 14,C 6,C 5,C 10) 180.00 -0.000042 0.04 180.04 + 64. D(H 14,C 6,C 5,C 4) -0.00 -0.000026 0.02 0.02 + 65. D(C 7,C 6,C 5,C 10) -0.00 -0.000029 0.03 0.02 + 66. D(H 15,C 7,C 6,H 14) 0.00 0.000017 -0.01 -0.01 + 67. D(H 15,C 7,C 6,C 5) -180.00 0.000005 -0.00 -180.00 + 68. D(C 8,C 7,C 6,H 14) -180.00 0.000047 -0.04 -180.04 + 69. D(C 8,C 7,C 6,C 5) 0.00 0.000035 -0.03 -0.03 + 70. D(H 16,C 8,C 7,H 15) -0.00 0.000003 -0.00 -0.00 + 71. D(H 16,C 8,C 7,C 6) 180.00 -0.000029 0.02 180.02 + 72. D(C 9,C 8,C 7,H 15) 180.00 0.000015 -0.01 179.99 + 73. D(C 9,C 8,C 7,C 6) -0.00 -0.000016 0.01 0.01 + 74. D(H 17,C 9,C 8,H 16) -0.00 0.000001 -0.00 -0.00 + 75. D(H 17,C 9,C 8,C 7) 180.00 -0.000012 0.01 180.01 + 76. D(C 10,C 9,C 8,H 16) -180.00 0.000006 -0.01 -180.01 + 77. D(C 10,C 9,C 8,C 7) 0.00 -0.000006 0.00 0.01 + 78. D(C 9,C 10,C 5,C 4) -180.00 -0.000010 0.01 -179.99 + 79. D(H 18,C 10,C 9,H 17) 0.00 0.000002 -0.00 0.00 + 80. D(H 18,C 10,C 9,C 8) 180.00 -0.000004 0.00 180.00 + 81. D(C 5,C 10,C 9,H 17) -180.00 0.000018 -0.01 -180.01 + 82. D(C 5,C 10,C 9,C 8) -0.00 0.000012 -0.01 -0.01 + 83. D(H 18,C 10,C 5,C 6) -180.00 0.000022 -0.02 -180.02 + 84. D(H 18,C 10,C 5,C 4) 0.00 0.000006 -0.00 -0.00 + 85. D(C 9,C 10,C 5,C 6) 0.00 0.000005 -0.00 -0.00 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.641 %) +Internal coordinates : 0.000 s ( 0.641 %) +B/P matrices and projection : 0.001 s (22.499 %) +Hessian update/contruction : 0.001 s (35.600 %) +Making the step : 0.001 s (29.690 %) +Converting the step to Cartesian: 0.000 s ( 2.243 %) +Storing new data : 0.000 s ( 0.854 %) +Checking convergence : 0.000 s ( 0.570 %) +Final printing : 0.000 s ( 7.262 %) +Total time : 0.003 s + +Time for energy+gradient : 5.694 s +Time for complete geometry iter : 6.391 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 3.849394 0.393647 0.569196 + C 3.372442 -0.675754 -0.142566 + O 4.141835 -1.525054 -0.601611 + C 1.923939 -0.769481 -0.301737 + C 1.094610 0.171444 0.204411 + C -0.368595 0.165244 0.095943 + C -1.089709 -0.845074 -0.560625 + C -2.488874 -0.814898 -0.642974 + C -3.182764 0.251697 -0.053522 + C -2.498551 1.276012 0.609168 + C -1.106444 1.214022 0.671462 + H 4.740384 0.697591 0.315374 + H 1.538489 -1.634037 -0.848502 + H 1.565460 1.009284 0.739373 + H -0.573157 -1.692264 -1.030518 + H -3.024620 -1.618884 -1.162792 + H -4.280639 0.261156 -0.126182 + H -3.038657 2.112127 1.071675 + H -0.574542 2.023221 1.194426 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 7.274301 0.743885 1.075624 + 1 C 6.0000 0 12.011 6.372991 -1.276989 -0.269411 + 2 O 8.0000 0 15.999 7.826933 -2.881934 -1.136880 + 3 C 6.0000 0 12.011 3.635717 -1.454109 -0.570200 + 4 C 6.0000 0 12.011 2.068512 0.323982 0.386281 + 5 C 6.0000 0 12.011 -0.696544 0.312265 0.181306 + 6 C 6.0000 0 12.011 -2.059252 -1.596958 -1.059427 + 7 C 6.0000 0 12.011 -4.703291 -1.539934 -1.215045 + 8 C 6.0000 0 12.011 -6.014552 0.475638 -0.101141 + 9 C 6.0000 0 12.011 -4.721576 2.411313 1.151161 + 10 C 6.0000 0 12.011 -2.090876 2.294168 1.268879 + 11 H 1.0000 0 1.008 8.958028 1.318256 0.595971 + 12 H 1.0000 0 1.008 2.907323 -3.087883 -1.603437 + 13 H 1.0000 0 1.008 2.958290 1.907271 1.397213 + 14 H 1.0000 0 1.008 -1.083109 -3.197915 -1.947396 + 15 H 1.0000 0 1.008 -5.715704 -3.059248 -2.197358 + 16 H 1.0000 0 1.008 -8.089235 0.493514 -0.238450 + 17 H 1.0000 0 1.008 -5.742229 3.991341 2.025173 + 18 H 1.0000 0 1.008 -1.085726 3.823334 2.257138 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.370294306367 0.00000000 0.00000000 + O 2 1 0 1.234503392650 120.87179976 0.00000000 + C 2 1 3 1.460233246767 116.87087195 178.75921559 + C 4 2 1 1.352520999633 121.52035326 1.43118377 + C 5 4 2 1.467232473231 125.51276170 179.96650381 + C 6 5 4 1.404218205842 123.34854145 0.09498835 + C 7 6 5 1.401911488456 121.63503565 180.01013243 + C 8 7 6 1.402340917903 119.04650258 359.97017478 + C 9 8 7 1.398759043380 120.93590712 0.00000000 + C 10 9 8 1.394877679157 118.47655059 0.00000000 + H 1 2 3 0.975023515145 115.22212538 30.28472694 + H 4 2 1 1.093151469874 117.06855949 181.42133985 + H 5 4 2 1.099936739628 116.70771736 0.08132125 + H 7 6 5 1.097887239869 120.91046308 0.00000000 + H 8 7 6 1.097099751276 119.96231623 179.99631469 + H 9 8 7 1.100317320815 118.19612195 180.02415130 + H 10 9 8 1.097595472177 121.11643799 180.00805289 + H 11 10 9 1.100552453315 118.09207286 180.00305173 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.589480961905 0.00000000 0.00000000 + O 2 1 0 2.332873323505 120.87179976 0.00000000 + C 2 1 3 2.759440928037 116.87087195 178.75921559 + C 4 2 1 2.555894279684 121.52035326 1.43118377 + C 5 4 2 2.772667549202 125.51276170 179.96650381 + C 6 5 4 2.653587841308 123.34854145 0.09498835 + C 7 6 5 2.649228777179 121.63503565 180.01013243 + C 8 7 6 2.650040281229 119.04650258 359.97017478 + C 9 8 7 2.643271519333 120.93590712 0.00000000 + C 10 9 8 2.635936803926 118.47655059 0.00000000 + H 1 2 3 1.842527417757 115.22212538 30.28472694 + H 4 2 1 2.065756900956 117.06855949 181.42133985 + H 5 4 2 2.078579202535 116.70771736 0.08132125 + H 7 6 5 2.074706209279 120.91046308 0.00000000 + H 8 7 6 2.073218071504 119.96231623 179.99631469 + H 9 8 7 2.079298396750 118.19612195 180.02415130 + H 10 9 8 2.074154848247 121.11643799 180.00805289 + H 11 10 9 2.079742732780 118.09207286 180.00305173 + + + + ************************************************************ + * 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 ... 19 +Number of basis functions ... 194 +Number of shells ... 90 +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 ... 627 + # of shells in Aux-J ... 205 + 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 = 90 + => 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 ... 4095 +Shell pairs after pre-screening ... 3487 +Total number of primitive shell pairs ... 15045 +Primitive shell pairs kept ... 9047 + la=0 lb=0: 1055 shell pairs + la=1 lb=0: 1272 shell pairs + la=1 lb=1: 405 shell pairs + la=2 lb=0: 436 shell pairs + la=2 lb=1: 270 shell pairs + la=2 lb=2: 49 shell pairs + +Checking whether 4 symmetric matrices of dimension 194 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.13 + MB left = 4087.87 + MB needed = 0.58 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 527.102984570264 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.051e-04 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 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 ... 92031 +Total number of batches ... 1445 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4844 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 24.5 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: 10.9 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 -497.2564743139203074 0.00e+00 2.51e-03 2.41e-02 2.17e-02 0.700 0.1 + 2 -497.2584402985564793 -1.97e-03 2.06e-03 1.99e-02 1.64e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -497.2597891551702105 -1.35e-03 1.45e-03 1.40e-02 1.18e-02 0.700 0.1 + 4 -497.2607031574266330 -9.14e-04 3.51e-03 3.49e-02 8.29e-03 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -497.2628573020733711 -2.15e-03 2.35e-04 2.63e-03 1.77e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -497.2628650526232832 -7.75e-06 3.06e-04 3.67e-03 4.40e-04 0.1 + 7 -497.2628266466233526 3.84e-05 2.44e-04 3.01e-03 1.61e-03 0.1 + 8 -497.2628699938079535 -4.33e-05 1.23e-04 1.05e-03 1.51e-04 0.1 + 9 -497.2628666876532861 3.31e-06 8.52e-05 8.16e-04 4.16e-04 0.1 + 10 -497.2628706525217694 -3.96e-06 5.03e-05 5.73e-04 8.61e-05 0.1 + 11 -497.2628700695725001 5.83e-07 3.51e-05 3.63e-04 1.65e-04 0.1 + 12 -497.2628708463391831 -7.77e-07 6.37e-06 5.76e-05 8.44e-06 0.1 + 13 -497.2628708344882398 1.19e-08 4.20e-06 3.97e-05 1.73e-05 0.1 + 14 -497.2628708485428888 -1.41e-08 1.32e-06 1.15e-05 1.58e-06 0.1 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 14 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -497.26287084870978 Eh -13531.21063 eV + +Components: +Nuclear Repulsion : 527.10298457026352 Eh 14343.20140 eV +Electronic Energy : -1024.36585541897330 Eh -27874.41203 eV +One Electron Energy: -1719.92156110182168 Eh -46801.44502 eV +Two Electron Energy: 695.55570568284838 Eh 18927.03298 eV + +Virial components: +Potential Energy : -989.74019902128680 Eh -26932.20002 eV +Kinetic Energy : 492.47732817257707 Eh 13400.98939 eV +Virial Ratio : 2.00971728524822 + +DFT components: +N(Alpha) : 38.999998996303 electrons +N(Beta) : 38.999998996303 electrons +N(Total) : 77.999997992607 electrons +E(X) : -65.631368373120 Eh +E(C) : -2.607648352373 Eh +E(XC) : -68.239016725493 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.4055e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.1474e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.3169e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.7718e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.5812e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.2174e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.3 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 11.2 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.019808370 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -497.282679218773 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.2 sec) +XC gradient ... done ( 0.6 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : 0.000234794 0.000112738 0.000094626 + 2 C : 0.000276397 -0.000052169 -0.000015320 + 3 O : 0.000212724 -0.000154425 -0.000077495 + 4 C : 0.000276207 -0.000137239 -0.000059849 + 5 C : 0.000193561 0.000072034 0.000059258 + 6 C : -0.000025089 0.000049840 0.000028152 + 7 C : -0.000138631 -0.000217857 -0.000140450 + 8 C : -0.000294046 -0.000204644 -0.000143781 + 9 C : -0.000329079 0.000014506 -0.000014983 + 10 C : -0.000257482 0.000232472 0.000120702 + 11 C : -0.000088108 0.000281851 0.000162432 + 12 H : 0.000064661 0.000018223 0.000002158 + 13 H : 0.000069397 -0.000077900 -0.000041291 + 14 H : 0.000071466 0.000051227 0.000037853 + 15 H : -0.000026924 -0.000113065 -0.000069460 + 16 H : -0.000070230 -0.000080825 -0.000053469 + 17 H : -0.000109061 0.000002509 -0.000006307 + 18 H : -0.000064334 0.000084814 0.000046200 + 19 H : 0.000003775 0.000117911 0.000071025 + +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 ... 0.0010372899 +RMS gradient ... 0.0001373924 +MAX gradient ... 0.0003290791 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.023911075 -0.013808324 -0.003979755 + 2 C : -0.038223383 0.021377927 0.010621283 + 3 O : 0.010140812 -0.011760457 -0.001190703 + 4 C : 0.001018790 -0.009726936 -0.008814122 + 5 C : 0.009989274 -0.000160035 0.001153937 + 6 C : -0.006251516 -0.002896096 -0.002190625 + 7 C : 0.007368675 0.011486269 0.007376052 + 8 C : -0.009553134 -0.004618527 -0.003409472 + 9 C : 0.011909610 0.002829465 0.002539031 + 10 C : -0.000652405 0.004315459 0.002557678 + 11 C : -0.001984592 -0.012690055 -0.007732905 + 12 H : -0.003277174 0.014551712 0.003297836 + 13 H : -0.003684045 0.004628026 0.001912390 + 14 H : 0.001650918 -0.002212867 -0.001098605 + 15 H : -0.003131129 0.000589781 0.000073057 + 16 H : 0.001327374 0.000908442 0.000640766 + 17 H : 0.001068203 -0.002073517 -0.001176509 + 18 H : 0.000994882 -0.000826803 -0.000433743 + 19 H : -0.002622232 0.000086536 -0.000145592 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000339129 0.0000115813 -0.0001500759 + +Norm of the Cartesian gradient ... 0.0667796173 +RMS gradient ... 0.0088451764 +MAX gradient ... 0.0382233830 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.899 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.033 sec ( 3.7%) +RI-J Coulomb gradient .... 0.224 sec ( 24.9%) +XC gradient .... 0.613 sec ( 68.2%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 30.7 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 .... 19 +Number of internal coordinates .... 85 +Current Energy .... -497.282679219 Eh +Current gradient norm .... 0.066779617 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 .... 0.928132537 +Lowest eigenvalues of augmented Hessian: + -0.010650098 0.016086545 0.016183394 0.017919276 0.024871582 +Length of the computed step .... 0.401074083 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.015047 + iter: 5 x= -0.006416 g= 38.986493 f(x)= 0.303534 + iter: 10 x= -0.023342 g= 3.343699 f(x)= 0.000003 +The output lambda is .... -0.023342 (12 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0325395687 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0422464529 RMS(Int)= 1.1807173397 + Iter 5: RMS(Cart)= 0.0000026629 RMS(Int)= 0.0000021029 +done +Storing new coordinates .... done +The predicted energy change is .... -0.005616692 +Previously predicted energy change .... -0.019886547 +Actually observed energy change .... -0.023752616 +Ratio of predicted to observed change .... 1.194406267 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0237526161 0.0000050000 NO + RMS gradient 0.0049949438 0.0001000000 NO + MAX gradient 0.0237049734 0.0003000000 NO + RMS step 0.0325395687 0.0020000000 NO + MAX step 0.1914600189 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0138 Max(Angles) 5.40 + Max(Dihed) 10.97 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,O 0) 1.3703 0.007411 -0.0115 1.3588 + 2. B(O 2,C 1) 1.2345 0.014853 -0.0138 1.2207 + 3. B(C 3,C 1) 1.4602 -0.005769 0.0084 1.4686 + 4. B(C 4,C 3) 1.3525 -0.010559 0.0123 1.3648 + 5. B(C 5,C 4) 1.4672 0.001676 -0.0017 1.4656 + 6. B(C 6,C 5) 1.4042 -0.009420 0.0125 1.4167 + 7. B(C 7,C 6) 1.4019 0.000845 -0.0005 1.4014 + 8. B(C 8,C 7) 1.4023 -0.004276 0.0058 1.4081 + 9. B(C 9,C 8) 1.3988 -0.004474 0.0062 1.4050 + 10. B(C 10,C 9) 1.3949 -0.005796 0.0080 1.4029 + 11. B(C 10,C 5) 1.4056 -0.008124 0.0112 1.4168 + 12. B(H 11,O 0) 0.9750 0.000684 -0.0051 0.9700 + 13. B(H 12,C 3) 1.0932 -0.003319 0.0077 1.1009 + 14. B(H 13,C 4) 1.0999 -0.001513 0.0040 1.1040 + 15. B(H 14,C 6) 1.0979 -0.001959 0.0053 1.1032 + 16. B(H 15,C 7) 1.0971 -0.001617 0.0039 1.1010 + 17. B(H 16,C 8) 1.1003 -0.001006 0.0031 1.1035 + 18. B(H 17,C 9) 1.0976 -0.001303 0.0032 1.1008 + 19. B(H 18,C 10) 1.1006 -0.001274 0.0038 1.1043 + 20. A(C 1,O 0,H 11) 115.22 0.023705 -5.40 109.82 + 21. A(O 0,C 1,O 2) 120.87 -0.009834 1.95 122.82 + 22. A(O 0,C 1,C 3) 116.87 0.016021 -3.18 113.69 + 23. A(O 2,C 1,C 3) 122.25 -0.006193 1.22 123.47 + 24. A(C 1,C 3,H 12) 117.07 0.009252 -2.00 115.07 + 25. A(C 4,C 3,H 12) 121.41 -0.001554 0.48 121.89 + 26. A(C 1,C 3,C 4) 121.52 -0.007698 1.52 123.04 + 27. A(C 3,C 4,C 5) 125.51 -0.005611 1.14 126.66 + 28. A(C 3,C 4,H 13) 116.71 0.000151 0.05 116.75 + 29. A(C 5,C 4,H 13) 117.78 0.005461 -1.19 116.59 + 30. A(C 4,C 5,C 10) 119.35 0.001929 -0.40 118.95 + 31. A(C 4,C 5,C 6) 123.35 0.000280 -0.07 123.28 + 32. A(C 6,C 5,C 10) 117.31 -0.002208 0.47 117.78 + 33. A(C 5,C 6,C 7) 121.64 0.002942 -0.58 121.05 + 34. A(C 7,C 6,H 14) 117.45 -0.004077 0.85 118.31 + 35. A(C 5,C 6,H 14) 120.91 0.001135 -0.27 120.64 + 36. A(C 8,C 7,H 15) 120.99 0.003166 -0.61 120.38 + 37. A(C 6,C 7,H 15) 119.96 0.001883 -0.33 119.63 + 38. A(C 6,C 7,C 8) 119.05 -0.005050 0.94 119.99 + 39. A(C 9,C 8,H 16) 120.87 0.000657 -0.16 120.71 + 40. A(C 7,C 8,H 16) 118.20 -0.004360 0.95 119.14 + 41. A(C 7,C 8,C 9) 120.94 0.003702 -0.79 120.15 + 42. A(C 10,C 9,H 17) 120.41 0.001814 -0.35 120.06 + 43. A(C 8,C 9,H 17) 121.12 0.002656 -0.54 120.58 + 44. A(C 8,C 9,C 10) 118.48 -0.004470 0.88 119.36 + 45. A(C 9,C 10,H 18) 118.09 -0.004933 0.99 119.08 + 46. A(C 5,C 10,H 18) 119.31 -0.000151 -0.06 119.25 + 47. A(C 5,C 10,C 9) 122.60 0.005084 -0.93 121.67 + 48. D(C 3,C 1,O 0,H 11) -150.96 0.006642 -9.77 -160.72 + 49. D(O 2,C 1,O 0,H 11) 30.28 0.007047 -10.97 19.31 + 50. D(C 4,C 3,C 1,O 2) -179.83 -0.000831 1.56 -178.27 + 51. D(C 4,C 3,C 1,O 0) 1.43 -0.000377 0.31 1.74 + 52. D(H 12,C 3,C 1,O 0) -178.58 -0.000349 0.27 -178.31 + 53. D(H 12,C 3,C 1,O 2) 0.16 -0.000803 1.52 1.68 + 54. D(C 5,C 4,C 3,C 1) 179.97 -0.000043 0.05 180.01 + 55. D(H 13,C 4,C 3,C 1) 0.08 -0.000085 0.08 0.16 + 56. D(H 13,C 4,C 3,H 12) -179.91 -0.000116 0.12 -179.79 + 57. D(C 5,C 4,C 3,H 12) -0.02 -0.000074 0.09 0.06 + 58. D(C 10,C 5,C 4,H 13) -0.04 -0.000014 0.04 0.00 + 59. D(C 6,C 5,C 4,H 13) 179.98 -0.000019 0.05 180.02 + 60. D(C 6,C 5,C 4,C 3) 0.09 -0.000055 0.08 0.17 + 61. D(C 10,C 5,C 4,C 3) -179.92 -0.000050 0.07 -179.85 + 62. D(C 7,C 6,C 5,C 4) -179.99 -0.000012 0.02 -179.97 + 63. D(H 14,C 6,C 5,C 10) -179.96 -0.000026 0.03 -179.93 + 64. D(H 14,C 6,C 5,C 4) 0.02 -0.000021 0.03 0.05 + 65. D(C 7,C 6,C 5,C 10) 0.02 -0.000018 0.02 0.05 + 66. D(H 15,C 7,C 6,H 14) -0.01 0.000012 -0.01 -0.03 + 67. D(H 15,C 7,C 6,C 5) 180.00 0.000003 -0.00 179.99 + 68. D(C 8,C 7,C 6,H 14) 179.96 0.000024 -0.03 179.93 + 69. D(C 8,C 7,C 6,C 5) -0.03 0.000016 -0.02 -0.05 + 70. D(H 16,C 8,C 7,H 15) -0.00 0.000000 -0.00 -0.00 + 71. D(H 16,C 8,C 7,C 6) -179.98 -0.000012 0.01 -179.96 + 72. D(C 9,C 8,C 7,H 15) 179.99 0.000007 -0.01 179.98 + 73. D(C 9,C 8,C 7,C 6) 0.01 -0.000005 0.00 0.02 + 74. D(H 17,C 9,C 8,H 16) -0.00 -0.000001 0.00 -0.00 + 75. D(H 17,C 9,C 8,C 7) -179.99 -0.000008 0.01 -179.98 + 76. D(C 10,C 9,C 8,H 16) 180.00 0.000003 -0.00 179.99 + 77. D(C 10,C 9,C 8,C 7) 0.01 -0.000004 0.00 0.01 + 78. D(C 9,C 10,C 5,C 4) -179.99 0.000006 -0.01 -180.00 + 79. D(H 18,C 10,C 9,H 17) 0.00 0.000002 -0.00 -0.00 + 80. D(H 18,C 10,C 9,C 8) -180.00 -0.000002 0.00 -180.00 + 81. D(C 5,C 10,C 9,H 17) 179.99 0.000004 -0.00 179.98 + 82. D(C 5,C 10,C 9,C 8) -0.01 -0.000000 0.00 -0.01 + 83. D(H 18,C 10,C 5,C 6) 179.98 0.000012 -0.01 179.97 + 84. D(H 18,C 10,C 5,C 4) -0.00 0.000007 -0.01 -0.01 + 85. D(C 9,C 10,C 5,C 6) -0.00 0.000011 -0.01 -0.02 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.864 %) +Internal coordinates : 0.000 s ( 1.138 %) +B/P matrices and projection : 0.003 s (67.622 %) +Hessian update/contruction : 0.000 s ( 7.205 %) +Making the step : 0.001 s (17.063 %) +Converting the step to Cartesian: 0.000 s ( 1.222 %) +Storing new data : 0.000 s ( 0.400 %) +Checking convergence : 0.000 s ( 0.442 %) +Final printing : 0.000 s ( 3.981 %) +Total time : 0.005 s + +Time for energy+gradient : 5.588 s +Time for complete geometry iter : 6.211 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 3.816527 0.411025 0.558241 + C 3.405996 -0.669079 -0.156725 + O 4.182278 -1.485277 -0.627194 + C 1.947783 -0.758087 -0.306646 + C 1.089687 0.177715 0.193940 + C -0.372261 0.168093 0.091378 + C -1.098899 -0.856898 -0.563139 + C -2.497956 -0.818827 -0.633976 + C -3.203496 0.249686 -0.048121 + C -2.508004 1.279298 0.607754 + C -1.107387 1.230989 0.671965 + H 4.751850 0.590790 0.374659 + H 1.588536 -1.640927 -0.857540 + H 1.541873 1.030871 0.729122 + H -0.574358 -1.707360 -1.030591 + H -3.039172 -1.627863 -1.148597 + H -4.305005 0.265313 -0.111682 + H -3.052501 2.117831 1.068443 + H -0.565490 2.042707 1.188707 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 7.212191 0.776724 1.054923 + 1 C 6.0000 0 12.011 6.436400 -1.264376 -0.296167 + 2 O 8.0000 0 15.999 7.903361 -2.806768 -1.185225 + 3 C 6.0000 0 12.011 3.680776 -1.432576 -0.579477 + 4 C 6.0000 0 12.011 2.059209 0.335833 0.366494 + 5 C 6.0000 0 12.011 -0.703471 0.317649 0.172680 + 6 C 6.0000 0 12.011 -2.076619 -1.619302 -1.064179 + 7 C 6.0000 0 12.011 -4.720454 -1.547359 -1.198041 + 8 C 6.0000 0 12.011 -6.053729 0.471837 -0.090935 + 9 C 6.0000 0 12.011 -4.739441 2.417524 1.148489 + 10 C 6.0000 0 12.011 -2.092658 2.326232 1.269830 + 11 H 1.0000 0 1.008 8.979696 1.116432 0.708003 + 12 H 1.0000 0 1.008 3.001898 -3.100904 -1.620515 + 13 H 1.0000 0 1.008 2.913718 1.948064 1.377841 + 14 H 1.0000 0 1.008 -1.085380 -3.226443 -1.947534 + 15 H 1.0000 0 1.008 -5.743203 -3.076214 -2.170533 + 16 H 1.0000 0 1.008 -8.135280 0.501369 -0.211048 + 17 H 1.0000 0 1.008 -5.768391 4.002121 2.019066 + 18 H 1.0000 0 1.008 -1.068620 3.860157 2.246330 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.358799673923 0.00000000 0.00000000 + O 2 1 0 1.220711081752 122.82992396 0.00000000 + C 2 1 3 1.468599508765 113.69585811 179.98167260 + C 4 2 1 1.364785842885 123.04473375 1.74227692 + C 5 4 2 1.465572421304 126.65643153 180.01278652 + C 6 5 4 1.416687165484 123.27974035 0.17248652 + C 7 6 5 1.401366355499 121.04871302 180.02693895 + C 8 7 6 1.408094929687 119.98793274 359.95313886 + C 9 8 7 1.404985036557 120.15160284 0.00000000 + C 10 9 8 1.402920601615 119.36262652 0.00000000 + H 1 2 3 0.969972979294 109.82003353 19.30442061 + H 4 2 1 1.100885991507 115.06867038 181.69384623 + H 5 4 2 1.103977919186 116.75467406 0.16032436 + H 7 6 5 1.103150017090 120.64173612 0.04744500 + H 8 7 6 1.101038966611 119.63044494 179.99177964 + H 9 8 7 1.103452174440 119.14083726 180.03620588 + H 10 9 8 1.100839923879 120.57891254 180.01659655 + H 11 10 9 1.104337170691 119.07796787 180.00471673 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.567759254576 0.00000000 0.00000000 + O 2 1 0 2.306809633153 122.82992396 0.00000000 + C 2 1 3 2.775250871978 113.69585811 179.98167260 + C 4 2 1 2.579071474506 123.04473375 1.74227692 + C 5 4 2 2.769530505692 126.65643153 180.01278652 + C 6 5 4 2.677150760206 123.27974035 0.17248652 + C 7 6 5 2.648198625185 121.04871302 180.02693895 + C 8 7 6 2.660913787672 119.98793274 359.95313886 + C 9 8 7 2.655036941350 120.15160284 0.00000000 + C 10 9 8 2.651135724689 119.36262652 0.00000000 + H 1 2 3 1.832983288168 109.82003353 19.30442061 + H 4 2 1 2.080373028619 115.06867038 181.69384623 + H 5 4 2 2.086215925158 116.75467406 0.16032436 + H 7 6 5 2.084651416931 120.64173612 0.04744500 + H 8 7 6 2.080662109671 119.63044494 179.99177964 + H 9 8 7 2.085222411571 119.14083726 180.03620588 + H 10 9 8 2.080285973419 120.57891254 180.01659655 + H 11 10 9 2.086894812116 119.07796787 180.00471673 + + + + ************************************************************ + * 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 ... 19 +Number of basis functions ... 194 +Number of shells ... 90 +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 ... 627 + # of shells in Aux-J ... 205 + 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 = 90 + => 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 ... 4095 +Shell pairs after pre-screening ... 3478 +Total number of primitive shell pairs ... 15045 +Primitive shell pairs kept ... 9020 + la=0 lb=0: 1051 shell pairs + la=1 lb=0: 1270 shell pairs + la=1 lb=1: 404 shell pairs + la=2 lb=0: 436 shell pairs + la=2 lb=1: 268 shell pairs + la=2 lb=2: 49 shell pairs + +Checking whether 4 symmetric matrices of dimension 194 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.12 + MB left = 4087.88 + MB needed = 0.58 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 525.892882199736 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.202e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 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 ... 92049 +Total number of batches ... 1448 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4845 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.5 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 24.4 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 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 10.9 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 -497.2641915947713187 0.00e+00 1.37e-03 1.40e-02 3.37e-02 0.700 0.1 + 2 -497.2656640601173876 -1.47e-03 1.17e-03 1.23e-02 2.46e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -497.2667328656751806 -1.07e-03 8.42e-04 8.95e-03 1.70e-02 0.700 0.1 + 4 -497.2674638894980035 -7.31e-04 2.03e-03 2.12e-02 1.19e-02 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -497.2692143107794891 -1.75e-03 1.42e-04 1.81e-03 9.71e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -497.2692165534515425 -2.24e-06 1.97e-04 2.13e-03 3.22e-04 0.1 + 7 -497.2692015507409451 1.50e-05 1.55e-04 1.86e-03 1.09e-03 0.1 + 8 -497.2692189232038800 -1.74e-05 9.70e-05 8.82e-04 1.17e-04 0.1 + 9 -497.2692173069249293 1.62e-06 6.56e-05 5.39e-04 2.78e-04 0.1 + 10 -497.2692193887344274 -2.08e-06 4.04e-05 4.60e-04 8.45e-05 0.1 + 11 -497.2692188804699072 5.08e-07 2.93e-05 3.35e-04 1.56e-04 0.1 + 12 -497.2692195045955259 -6.24e-07 5.11e-06 3.55e-05 6.57e-06 0.1 + 13 -497.2692194981360672 6.46e-09 3.43e-06 2.29e-05 1.51e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -497.26921950653593 Eh -13531.38339 eV + +Components: +Nuclear Repulsion : 525.89288219973582 Eh 14310.27284 eV +Electronic Energy : -1023.16210170627176 Eh -27841.65623 eV +One Electron Energy: -1717.46585285213746 Eh -46734.62180 eV +Two Electron Energy: 694.30375114586570 Eh 18892.96557 eV + +Virial components: +Potential Energy : -989.65653105703313 Eh -26929.92330 eV +Kinetic Energy : 492.38731155049715 Eh 13398.53992 eV +Virial Ratio : 2.00991477205346 + +DFT components: +N(Alpha) : 39.000002904499 electrons +N(Beta) : 39.000002904499 electrons +N(Total) : 78.000005808998 electrons +E(X) : -65.607190464579 Eh +E(C) : -2.606168438021 Eh +E(XC) : -68.213358902600 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -6.4595e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.2930e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.4293e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 9.7065e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.5117e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.1331e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.3 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 11.2 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.019725724 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -497.288945230748 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.4 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : 0.000230127 0.000114231 0.000094023 + 2 C : 0.000273995 -0.000051425 -0.000015358 + 3 O : 0.000213227 -0.000147563 -0.000078009 + 4 C : 0.000278946 -0.000133386 -0.000058903 + 5 C : 0.000191963 0.000073327 0.000058100 + 6 C : -0.000025253 0.000049509 0.000027676 + 7 C : -0.000139181 -0.000224329 -0.000141801 + 8 C : -0.000290700 -0.000206972 -0.000141867 + 9 C : -0.000331092 0.000013262 -0.000014220 + 10 C : -0.000257220 0.000232028 0.000120200 + 11 C : -0.000082380 0.000284916 0.000163125 + 12 H : 0.000062508 0.000011533 0.000002522 + 13 H : 0.000069614 -0.000078059 -0.000041707 + 14 H : 0.000070001 0.000052308 0.000037158 + 15 H : -0.000026832 -0.000113507 -0.000068675 + 16 H : -0.000069259 -0.000080636 -0.000052352 + 17 H : -0.000108746 0.000002669 -0.000005649 + 18 H : -0.000064127 0.000084432 0.000045727 + 19 H : 0.000004409 0.000117661 0.000070009 + +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 ... 0.0010358633 +RMS gradient ... 0.0001372034 +MAX gradient ... 0.0003310915 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.011814266 -0.011462021 -0.002809701 + 2 C : -0.005398186 0.006668125 0.003375480 + 3 O : -0.002620717 -0.000739325 0.002815761 + 4 C : 0.009028531 -0.005600939 -0.005887068 + 5 C : -0.000967864 0.004807493 0.003179859 + 6 C : -0.000020323 -0.001364975 -0.000716025 + 7 C : 0.002521121 0.003516930 0.002220935 + 8 C : -0.003998434 -0.002804436 -0.001935459 + 9 C : 0.003357272 0.001068743 0.000856760 + 10 C : -0.002112746 0.003563533 0.001960949 + 11 C : 0.000555979 -0.003353123 -0.001926595 + 12 H : -0.008973277 0.007043118 0.000180400 + 13 H : -0.002097422 -0.000044815 -0.000443855 + 14 H : 0.001442005 0.000352037 0.000277524 + 15 H : -0.000761547 -0.002146321 -0.001330621 + 16 H : 0.000133562 -0.000604600 -0.000345783 + 17 H : -0.001548965 -0.001158959 -0.000787136 + 18 H : -0.000070355 0.000445926 0.000254522 + 19 H : -0.000282899 0.001813610 0.001060053 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000183369 -0.0000680799 -0.0000548873 + +Norm of the Cartesian gradient ... 0.0285930932 +RMS gradient ... 0.0037872477 +MAX gradient ... 0.0118142659 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.644 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.032 sec ( 5.0%) +RI-J Coulomb gradient .... 0.147 sec ( 22.8%) +XC gradient .... 0.424 sec ( 65.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 30.7 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 .... 19 +Number of internal coordinates .... 85 +Current Energy .... -497.288945231 Eh +Current gradient norm .... 0.028593093 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 .... 0.927559721 +Lowest eigenvalues of augmented Hessian: + -0.004458762 0.016082789 0.016183334 0.018091707 0.021465840 +Length of the computed step .... 0.402858096 +The final length of the internal step .... 0.402858096 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0436960956 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0671183576 RMS(Int)= 1.1809178249 + Iter 5: RMS(Cart)= 0.0000375201 RMS(Int)= 0.0000282133 + Iter 10: RMS(Cart)= 0.0000000526 RMS(Int)= 0.0000000424 +done +Storing new coordinates .... done +The predicted energy change is .... -0.002591198 +Previously predicted energy change .... -0.005616692 +Actually observed energy change .... -0.006266012 +Ratio of predicted to observed change .... 1.115605429 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0062660120 0.0000050000 NO + RMS gradient 0.0021856266 0.0001000000 NO + MAX gradient 0.0106874662 0.0003000000 NO + RMS step 0.0436960956 0.0020000000 NO + MAX step 0.2913141211 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0090 Max(Angles) 3.95 + Max(Dihed) 16.69 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,O 0) 1.3588 -0.004037 0.0012 1.3600 + 2. B(O 2,C 1) 1.2207 -0.002258 -0.0029 1.2178 + 3. B(C 3,C 1) 1.4686 -0.004686 0.0090 1.4776 + 4. B(C 4,C 3) 1.3648 0.004953 0.0009 1.3657 + 5. B(C 5,C 4) 1.4656 0.002277 -0.0029 1.4626 + 6. B(C 6,C 5) 1.4167 0.000603 0.0041 1.4208 + 7. B(C 7,C 6) 1.4014 0.002448 -0.0025 1.3989 + 8. B(C 8,C 7) 1.4081 0.001159 0.0010 1.4091 + 9. B(C 9,C 8) 1.4050 0.001730 0.0007 1.4057 + 10. B(C 10,C 9) 1.4029 0.001819 0.0013 1.4042 + 11. B(C 10,C 5) 1.4168 0.001308 0.0030 1.4197 + 12. B(H 11,O 0) 0.9700 -0.007381 0.0079 0.9779 + 13. B(H 12,C 3) 1.1009 0.000942 0.0022 1.1031 + 14. B(H 13,C 4) 1.1040 0.000997 0.0005 1.1044 + 15. B(H 14,C 6) 1.1032 0.001856 -0.0003 1.1029 + 16. B(H 15,C 7) 1.1010 0.000540 0.0009 1.1020 + 17. B(H 16,C 8) 1.1035 0.001575 -0.0008 1.1026 + 18. B(H 17,C 9) 1.1008 0.000481 0.0007 1.1016 + 19. B(H 18,C 10) 1.1043 0.001690 -0.0007 1.1036 + 20. A(C 1,O 0,H 11) 109.82 0.010687 -3.95 105.87 + 21. A(O 0,C 1,O 2) 122.83 0.001178 0.42 123.25 + 22. A(O 0,C 1,C 3) 113.70 0.000723 -1.10 112.59 + 23. A(O 2,C 1,C 3) 123.47 -0.001901 0.69 124.17 + 24. A(C 1,C 3,H 12) 115.07 0.003876 -1.40 113.67 + 25. A(C 4,C 3,H 12) 121.89 -0.000100 0.24 122.12 + 26. A(C 1,C 3,C 4) 123.04 -0.003775 1.16 124.21 + 27. A(C 3,C 4,C 5) 126.66 -0.001402 0.63 127.29 + 28. A(C 3,C 4,H 13) 116.75 -0.000482 0.14 116.89 + 29. A(C 5,C 4,H 13) 116.59 0.001884 -0.77 115.82 + 30. A(C 4,C 5,C 10) 118.95 0.000585 -0.23 118.72 + 31. A(C 4,C 5,C 6) 123.28 0.000454 -0.10 123.18 + 32. A(C 6,C 5,C 10) 117.77 -0.001038 0.33 118.10 + 33. A(C 5,C 6,C 7) 121.05 0.001082 -0.37 120.68 + 34. A(C 7,C 6,H 14) 118.31 -0.002494 0.76 119.07 + 35. A(C 5,C 6,H 14) 120.64 0.001412 -0.39 120.25 + 36. A(C 8,C 7,H 15) 120.38 0.001141 -0.41 119.97 + 37. A(C 6,C 7,H 15) 119.63 0.000185 -0.13 119.50 + 38. A(C 6,C 7,C 8) 119.99 -0.001326 0.54 120.53 + 39. A(C 9,C 8,H 16) 120.71 0.000668 -0.21 120.50 + 40. A(C 7,C 8,H 16) 119.14 -0.002192 0.73 119.87 + 41. A(C 7,C 8,C 9) 120.15 0.001524 -0.52 119.63 + 42. A(C 10,C 9,H 17) 120.06 0.000712 -0.23 119.83 + 43. A(C 8,C 9,H 17) 120.58 0.001113 -0.37 120.21 + 44. A(C 8,C 9,C 10) 119.36 -0.001825 0.60 119.96 + 45. A(C 9,C 10,H 18) 119.08 -0.002126 0.72 119.80 + 46. A(C 5,C 10,H 18) 119.25 0.000543 -0.15 119.10 + 47. A(C 5,C 10,C 9) 121.67 0.001583 -0.57 121.10 + 48. D(C 3,C 1,O 0,H 11) -160.71 0.005768 -16.69 -177.40 + 49. D(O 2,C 1,O 0,H 11) 19.30 0.005366 -14.73 4.57 + 50. D(C 4,C 3,C 1,O 2) -178.28 -0.000195 0.21 -178.06 + 51. D(C 4,C 3,C 1,O 0) 1.74 -0.000601 2.26 4.00 + 52. D(H 12,C 3,C 1,O 0) -178.31 -0.000478 1.97 -176.33 + 53. D(H 12,C 3,C 1,O 2) 1.68 -0.000072 -0.07 1.60 + 54. D(C 5,C 4,C 3,C 1) -179.99 0.000103 -0.21 -180.20 + 55. D(H 13,C 4,C 3,C 1) 0.16 0.000069 -0.14 0.02 + 56. D(H 13,C 4,C 3,H 12) -179.79 -0.000064 0.15 -179.63 + 57. D(C 5,C 4,C 3,H 12) 0.06 -0.000030 0.07 0.14 + 58. D(C 10,C 5,C 4,H 13) 0.01 -0.000015 0.07 0.07 + 59. D(C 6,C 5,C 4,H 13) -179.97 -0.000022 0.09 -179.89 + 60. D(C 6,C 5,C 4,C 3) 0.17 -0.000052 0.17 0.34 + 61. D(C 10,C 5,C 4,C 3) -179.85 -0.000045 0.14 -179.70 + 62. D(C 7,C 6,C 5,C 4) -179.97 0.000005 -0.01 -179.99 + 63. D(H 14,C 6,C 5,C 10) -179.93 -0.000007 0.02 -179.92 + 64. D(H 14,C 6,C 5,C 4) 0.05 0.000001 -0.00 0.04 + 65. D(C 7,C 6,C 5,C 10) 0.05 -0.000003 0.01 0.05 + 66. D(H 15,C 7,C 6,H 14) -0.03 0.000006 -0.01 -0.04 + 67. D(H 15,C 7,C 6,C 5) 179.99 0.000001 -0.00 179.99 + 68. D(C 8,C 7,C 6,H 14) 179.93 0.000006 -0.01 179.92 + 69. D(C 8,C 7,C 6,C 5) -0.05 0.000001 -0.00 -0.05 + 70. D(H 16,C 8,C 7,H 15) -0.00 -0.000000 -0.00 -0.00 + 71. D(H 16,C 8,C 7,C 6) -179.96 0.000000 -0.00 -179.97 + 72. D(C 9,C 8,C 7,H 15) 179.98 0.000001 -0.00 179.98 + 73. D(C 9,C 8,C 7,C 6) 0.02 0.000002 -0.01 0.01 + 74. D(H 17,C 9,C 8,H 16) -0.00 -0.000001 0.00 0.00 + 75. D(H 17,C 9,C 8,C 7) -179.98 -0.000002 0.01 -179.98 + 76. D(C 10,C 9,C 8,H 16) 179.99 -0.000003 0.01 180.00 + 77. D(C 10,C 9,C 8,C 7) 0.01 -0.000004 0.01 0.02 + 78. D(C 9,C 10,C 5,C 4) 180.00 -0.000005 0.02 180.02 + 79. D(H 18,C 10,C 9,H 17) -0.00 0.000001 -0.00 -0.00 + 80. D(H 18,C 10,C 9,C 8) -180.00 0.000002 -0.01 -180.00 + 81. D(C 5,C 10,C 9,H 17) 179.98 0.000000 -0.00 179.98 + 82. D(C 5,C 10,C 9,C 8) -0.01 0.000002 -0.01 -0.01 + 83. D(H 18,C 10,C 5,C 6) 179.97 0.000001 -0.00 179.97 + 84. D(H 18,C 10,C 5,C 4) -0.01 -0.000006 0.02 0.00 + 85. D(C 9,C 10,C 5,C 6) -0.02 0.000002 -0.00 -0.02 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.354 %) +Internal coordinates : 0.000 s ( 0.432 %) +B/P matrices and projection : 0.003 s (63.917 %) +Hessian update/contruction : 0.001 s (11.530 %) +Making the step : 0.001 s (14.241 %) +Converting the step to Cartesian: 0.000 s ( 1.945 %) +Storing new data : 0.000 s ( 0.707 %) +Checking convergence : 0.000 s ( 0.589 %) +Final printing : 0.000 s ( 6.227 %) +Total time : 0.005 s + +Time for energy+gradient : 5.793 s +Time for complete geometry iter : 6.406 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 3.816891 0.431949 0.542767 + C 3.422109 -0.636760 -0.199965 + O 4.200546 -1.445814 -0.671781 + C 1.952802 -0.728241 -0.326245 + C 1.080412 0.198116 0.169610 + C -0.379347 0.177553 0.080224 + C -1.104686 -0.863442 -0.559240 + C -2.502090 -0.829978 -0.614435 + C -3.215972 0.237854 -0.034998 + C -2.516069 1.276726 0.602786 + C -1.113341 1.246072 0.659117 + H 4.794584 0.421738 0.527424 + H 1.610118 -1.624002 -0.871289 + H 1.517995 1.065085 0.695594 + H -0.570360 -1.711365 -1.019524 + H -3.045127 -1.647525 -1.115468 + H -4.317376 0.252978 -0.084350 + H -3.064571 2.115912 1.059249 + H -0.566518 2.063143 1.160526 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 7.212879 0.816265 1.025682 + 1 C 6.0000 0 12.011 6.466848 -1.203302 -0.377880 + 2 O 8.0000 0 15.999 7.937882 -2.732193 -1.269482 + 3 C 6.0000 0 12.011 3.690261 -1.376177 -0.616514 + 4 C 6.0000 0 12.011 2.041683 0.374385 0.320517 + 5 C 6.0000 0 12.011 -0.716861 0.335526 0.151601 + 6 C 6.0000 0 12.011 -2.087554 -1.631669 -1.056810 + 7 C 6.0000 0 12.011 -4.728265 -1.568432 -1.161113 + 8 C 6.0000 0 12.011 -6.077307 0.449479 -0.066137 + 9 C 6.0000 0 12.011 -4.754682 2.412663 1.139100 + 10 C 6.0000 0 12.011 -2.103909 2.354734 1.245551 + 11 H 1.0000 0 1.008 9.060452 0.796969 0.996687 + 12 H 1.0000 0 1.008 3.042683 -3.068918 -1.646497 + 13 H 1.0000 0 1.008 2.868594 2.012720 1.314482 + 14 H 1.0000 0 1.008 -1.077823 -3.234010 -1.926621 + 15 H 1.0000 0 1.008 -5.754456 -3.113371 -2.107929 + 16 H 1.0000 0 1.008 -8.158658 0.478059 -0.159399 + 17 H 1.0000 0 1.008 -5.791201 3.998494 2.001690 + 18 H 1.0000 0 1.008 -1.070563 3.898776 2.193076 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.360016236854 0.00000000 0.00000000 + O 2 1 0 1.217843784014 123.23477132 0.00000000 + C 2 1 3 1.477558148278 112.58065406 177.98089081 + C 4 2 1 1.365677432510 124.20813043 3.98355201 + C 5 4 2 1.462637643121 127.28737941 179.79332551 + C 6 5 4 1.420809777405 123.18283312 0.33816148 + C 7 6 5 1.398894286988 120.67706799 180.01268890 + C 8 7 6 1.409127443527 120.52913364 359.95011771 + C 9 8 7 1.405662731314 119.62890632 0.00000000 + C 10 9 8 1.404193490755 119.96461405 0.00000000 + H 1 2 3 0.977866838606 105.86976386 4.59448608 + H 4 2 1 1.103127755756 113.66667791 183.66017578 + H 5 4 2 1.104433323290 116.89089647 0.00000000 + H 7 6 5 1.102877717486 120.25197534 0.04327432 + H 8 7 6 1.101955362882 119.50246772 179.98715850 + H 9 8 7 1.102612269225 119.87084940 180.03408972 + H 10 9 8 1.101565118386 120.20607609 180.02248187 + H 11 10 9 1.103644832801 119.80284115 179.99922863 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.570058225341 0.00000000 0.00000000 + O 2 1 0 2.301391225684 123.23477132 0.00000000 + C 2 1 3 2.792180247189 112.58065406 177.98089081 + C 4 2 1 2.580756334720 124.20813043 3.98355201 + C 5 4 2 2.763984578663 127.28737941 179.79332551 + C 6 5 4 2.684941367693 123.18283312 0.33816148 + C 7 6 5 2.643527092715 120.67706799 180.01268890 + C 8 7 6 2.662864956058 120.52913364 359.95011771 + C 9 8 7 2.656317598843 119.62890632 0.00000000 + C 10 9 8 2.653541136561 119.96461405 0.00000000 + H 1 2 3 1.847900520408 105.86976386 4.59448608 + H 4 2 1 2.084609349106 113.66667791 183.66017578 + H 5 4 2 2.087076514195 116.89089647 0.00000000 + H 7 6 5 2.084136845253 120.25197534 0.04327432 + H 8 7 6 2.082393847653 119.50246772 179.98715850 + H 9 8 7 2.083635220738 119.87084940 180.03408972 + H 10 9 8 2.081656392431 120.20607609 180.02248187 + H 11 10 9 2.085586483111 119.80284115 179.99922863 + + + + ************************************************************ + * 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 ... 19 +Number of basis functions ... 194 +Number of shells ... 90 +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 ... 627 + # of shells in Aux-J ... 205 + 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 = 90 + => 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 ... 4095 +Shell pairs after pre-screening ... 3474 +Total number of primitive shell pairs ... 15045 +Primitive shell pairs kept ... 9003 + la=0 lb=0: 1049 shell pairs + la=1 lb=0: 1269 shell pairs + la=1 lb=1: 403 shell pairs + la=2 lb=0: 436 shell pairs + la=2 lb=1: 268 shell pairs + la=2 lb=2: 49 shell pairs + +Checking whether 4 symmetric matrices of dimension 194 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.11 + MB left = 4087.89 + MB needed = 0.58 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 525.254874277620 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.234e-04 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 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 ... 92047 +Total number of batches ... 1448 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4845 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 24.4 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: 10.9 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 -497.2615770995012099 0.00e+00 1.43e-03 2.36e-02 5.14e-02 0.700 0.1 + 2 -497.2645104680200348 -2.93e-03 1.25e-03 2.09e-02 3.75e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -497.2666844845703054 -2.17e-03 9.41e-04 1.54e-02 2.59e-02 0.700 0.1 + 4 -497.2681943052610904 -1.51e-03 2.27e-03 3.66e-02 1.81e-02 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -497.2717459207573256 -3.55e-03 1.74e-04 2.12e-03 1.86e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -497.2717450698688708 8.51e-07 4.08e-04 5.55e-03 7.21e-04 0.1 + 7 -497.2716725620527995 7.25e-05 3.24e-04 4.13e-03 2.49e-03 0.1 + 8 -497.2717529742668603 -8.04e-05 4.91e-05 4.17e-04 8.15e-05 0.1 + 9 -497.2717522778281136 6.96e-07 3.37e-05 3.12e-04 2.37e-04 0.1 + 10 -497.2717530941959012 -8.16e-07 1.32e-05 1.33e-04 1.86e-05 0.1 + 11 -497.2717530756267479 1.86e-08 7.96e-06 8.14e-05 2.73e-05 0.1 + 12 -497.2717531129745794 -3.73e-08 3.67e-06 2.17e-05 7.15e-06 0.1 + 13 -497.2717531079139235 5.06e-09 2.37e-06 1.89e-05 1.34e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -497.27175311344104 Eh -13531.45233 eV + +Components: +Nuclear Repulsion : 525.25487427762027 Eh 14292.91177 eV +Electronic Energy : -1022.52662739106131 Eh -27824.36409 eV +One Electron Energy: -1716.16208368657567 Eh -46699.14444 eV +Two Electron Energy: 693.63545629551436 Eh 18874.78034 eV + +Virial components: +Potential Energy : -989.63213581556352 Eh -26929.25947 eV +Kinetic Energy : 492.36038270212242 Eh 13397.80714 eV +Virial Ratio : 2.00997515353361 + +DFT components: +N(Alpha) : 39.000009352218 electrons +N(Beta) : 39.000009352218 electrons +N(Total) : 78.000018704436 electrons +E(X) : -65.597550383139 Eh +E(C) : -2.605543607694 Eh +E(XC) : -68.203093990832 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -5.0607e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.8904e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.3739e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.8567e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.3444e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.6644e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 11.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.019693826 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -497.291446939487 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.2 sec) +XC gradient ... done ( 0.4 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : 0.000232215 0.000115007 0.000092752 + 2 C : 0.000274248 -0.000050226 -0.000016214 + 3 O : 0.000213227 -0.000143191 -0.000079623 + 4 C : 0.000279362 -0.000128404 -0.000061679 + 5 C : 0.000190152 0.000077138 0.000053686 + 6 C : -0.000023942 0.000049742 0.000026843 + 7 C : -0.000138334 -0.000228537 -0.000139017 + 8 C : -0.000289474 -0.000210430 -0.000136824 + 9 C : -0.000332277 0.000010541 -0.000011518 + 10 C : -0.000258155 0.000230450 0.000119523 + 11 C : -0.000079828 0.000286663 0.000161245 + 12 H : 0.000057421 0.000005031 0.000005846 + 13 H : 0.000070104 -0.000077089 -0.000042214 + 14 H : 0.000068644 0.000054385 0.000035599 + 15 H : -0.000026030 -0.000114356 -0.000067071 + 16 H : -0.000068924 -0.000081533 -0.000050755 + 17 H : -0.000108800 0.000002185 -0.000004498 + 18 H : -0.000064464 0.000084313 0.000045345 + 19 H : 0.000004856 0.000118312 0.000068573 + +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 ... 0.0010348650 +RMS gradient ... 0.0001370712 +MAX gradient ... 0.0003322774 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.001531946 -0.004506968 0.000366207 + 2 C : 0.008735279 0.001358622 -0.004448848 + 3 O : -0.004666404 0.001038707 0.002910518 + 4 C : 0.005930894 -0.002533685 -0.000303448 + 5 C : -0.005286549 0.004077081 0.002365427 + 6 C : 0.002329545 -0.000172329 -0.000102828 + 7 C : -0.000206062 -0.000872245 -0.000505248 + 8 C : 0.000033205 -0.000547994 -0.000375003 + 9 C : -0.001171668 0.000176780 0.000035686 + 10 C : -0.001430749 0.001197943 0.000635342 + 11 C : 0.001289425 0.001410979 0.000887345 + 12 H : -0.002420007 0.001329533 -0.000433522 + 13 H : -0.000806327 -0.001555213 -0.000650032 + 14 H : 0.000604162 0.000751019 0.000294714 + 15 H : 0.000066843 -0.001864858 -0.001030659 + 16 H : -0.000205902 -0.000724014 -0.000426120 + 17 H : -0.001349479 -0.000415535 -0.000300134 + 18 H : -0.000289511 0.000537597 0.000297252 + 19 H : 0.000375252 0.001314581 0.000783352 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000523954 -0.0001119948 -0.0000090991 + +Norm of the Cartesian gradient ... 0.0168301510 +RMS gradient ... 0.0022292080 +MAX gradient ... 0.0087352790 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.656 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.031 sec ( 4.7%) +RI-J Coulomb gradient .... 0.190 sec ( 29.0%) +XC gradient .... 0.393 sec ( 59.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 30.7 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 .... 19 +Number of internal coordinates .... 85 +Current Energy .... -497.291446939 Eh +Current gradient norm .... 0.016830151 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 .... 0.980596785 +Lowest eigenvalues of augmented Hessian: + -0.000943022 0.015071390 0.016132893 0.016184510 0.024723414 +Length of the computed step .... 0.199914554 +The final length of the internal step .... 0.199914554 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0216837779 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0232947637 RMS(Int)= 1.5204373413 + Iter 5: RMS(Cart)= 0.0000001011 RMS(Int)= 0.0000000750 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000490355 +Previously predicted energy change .... -0.002591198 +Actually observed energy change .... -0.002501709 +Ratio of predicted to observed change .... 0.965464272 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0025017087 0.0000050000 NO + RMS gradient 0.0015937559 0.0001000000 NO + MAX gradient 0.0075821449 0.0003000000 NO + RMS step 0.0216837779 0.0020000000 NO + MAX step 0.1477226484 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0044 Max(Angles) 0.81 + Max(Dihed) 8.46 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,O 0) 1.3600 -0.003682 0.0035 1.3635 + 2. B(O 2,C 1) 1.2178 -0.004800 0.0023 1.2202 + 3. B(C 3,C 1) 1.4776 -0.000070 0.0010 1.4786 + 4. B(C 4,C 3) 1.3657 0.007582 -0.0044 1.3613 + 5. B(C 5,C 4) 1.4626 0.000563 -0.0006 1.4620 + 6. B(C 6,C 5) 1.4208 0.003280 -0.0018 1.4190 + 7. B(C 7,C 6) 1.3989 0.001314 -0.0012 1.3977 + 8. B(C 8,C 7) 1.4091 0.002031 -0.0013 1.4078 + 9. B(C 9,C 8) 1.4057 0.002446 -0.0017 1.4040 + 10. B(C 10,C 9) 1.4042 0.003106 -0.0021 1.4021 + 11. B(C 10,C 5) 1.4197 0.003432 -0.0022 1.4176 + 12. B(H 11,O 0) 0.9779 -0.002426 0.0025 0.9804 + 13. B(H 12,C 3) 1.1031 0.001835 -0.0015 1.1016 + 14. B(H 13,C 4) 1.1044 0.000969 -0.0008 1.1036 + 15. B(H 14,C 6) 1.1029 0.001896 -0.0020 1.1009 + 16. B(H 15,C 7) 1.1020 0.000832 -0.0007 1.1012 + 17. B(H 16,C 8) 1.1026 0.001356 -0.0015 1.1011 + 18. B(H 17,C 9) 1.1016 0.000677 -0.0006 1.1010 + 19. B(H 18,C 10) 1.1036 0.001515 -0.0017 1.1020 + 20. A(C 1,O 0,H 11) 105.87 0.001476 -0.81 105.06 + 21. A(O 0,C 1,O 2) 123.23 0.004460 -0.54 122.70 + 22. A(O 0,C 1,C 3) 112.58 -0.004558 0.46 113.04 + 23. A(O 2,C 1,C 3) 124.15 0.000019 0.07 124.22 + 24. A(C 1,C 3,H 12) 113.67 0.000260 -0.25 113.42 + 25. A(C 4,C 3,H 12) 122.12 -0.000235 0.09 122.21 + 26. A(C 1,C 3,C 4) 124.21 -0.000025 0.16 124.37 + 27. A(C 3,C 4,C 5) 127.29 0.000589 0.02 127.30 + 28. A(C 3,C 4,H 13) 116.89 -0.000538 0.10 116.99 + 29. A(C 5,C 4,H 13) 115.82 -0.000051 -0.12 115.71 + 30. A(C 4,C 5,C 10) 118.72 -0.000227 0.00 118.72 + 31. A(C 4,C 5,C 6) 123.18 0.000380 -0.06 123.12 + 32. A(C 6,C 5,C 10) 118.10 -0.000152 0.05 118.15 + 33. A(C 5,C 6,C 7) 120.68 -0.000146 -0.03 120.65 + 34. A(C 7,C 6,H 14) 119.07 -0.000942 0.26 119.33 + 35. A(C 5,C 6,H 14) 120.25 0.001087 -0.23 120.02 + 36. A(C 8,C 7,H 15) 119.97 -0.000102 -0.06 119.91 + 37. A(C 6,C 7,H 15) 119.50 -0.000591 0.06 119.56 + 38. A(C 6,C 7,C 8) 120.53 0.000693 -0.00 120.53 + 39. A(C 9,C 8,H 16) 120.50 0.000534 -0.12 120.38 + 40. A(C 7,C 8,H 16) 119.87 -0.000497 0.18 120.05 + 41. A(C 7,C 8,C 9) 119.63 -0.000037 -0.06 119.57 + 42. A(C 10,C 9,H 17) 119.83 -0.000056 -0.02 119.81 + 43. A(C 8,C 9,H 17) 120.21 0.000059 -0.06 120.15 + 44. A(C 8,C 9,C 10) 119.96 -0.000003 0.08 120.05 + 45. A(C 9,C 10,H 18) 119.80 -0.000273 0.16 119.96 + 46. A(C 5,C 10,H 18) 119.10 0.000628 -0.11 118.99 + 47. A(C 5,C 10,C 9) 121.10 -0.000355 -0.05 121.05 + 48. D(C 3,C 1,O 0,H 11) -177.42 -0.000193 -1.34 -178.76 + 49. D(O 2,C 1,O 0,H 11) 4.59 0.002209 -8.46 -3.87 + 50. D(C 4,C 3,C 1,O 2) -178.06 -0.001013 3.32 -174.74 + 51. D(C 4,C 3,C 1,O 0) 3.98 0.001311 -4.05 -0.07 + 52. D(H 12,C 3,C 1,O 0) -176.34 0.001391 -4.23 -180.57 + 53. D(H 12,C 3,C 1,O 2) 1.62 -0.000934 3.14 4.76 + 54. D(C 5,C 4,C 3,C 1) 179.79 0.000013 -0.04 179.76 + 55. D(H 13,C 4,C 3,C 1) 0.02 0.000120 -0.22 -0.20 + 56. D(H 13,C 4,C 3,H 12) -179.63 0.000033 -0.03 -179.66 + 57. D(C 5,C 4,C 3,H 12) 0.14 -0.000074 0.15 0.29 + 58. D(C 10,C 5,C 4,H 13) 0.07 -0.000067 0.15 0.22 + 59. D(C 6,C 5,C 4,H 13) -179.89 -0.000057 0.12 -179.76 + 60. D(C 6,C 5,C 4,C 3) 0.34 0.000051 -0.06 0.28 + 61. D(C 10,C 5,C 4,C 3) -179.70 0.000040 -0.04 -179.74 + 62. D(C 7,C 6,C 5,C 4) -179.99 0.000007 -0.01 -180.00 + 63. D(H 14,C 6,C 5,C 10) -179.92 0.000021 -0.04 -179.96 + 64. D(H 14,C 6,C 5,C 4) 0.04 0.000011 -0.02 0.02 + 65. D(C 7,C 6,C 5,C 10) 0.05 0.000017 -0.03 0.02 + 66. D(H 15,C 7,C 6,H 14) -0.04 -0.000006 0.01 -0.03 + 67. D(H 15,C 7,C 6,C 5) 179.99 -0.000002 0.01 179.99 + 68. D(C 8,C 7,C 6,H 14) 179.92 -0.000025 0.05 179.97 + 69. D(C 8,C 7,C 6,C 5) -0.05 -0.000021 0.04 -0.01 + 70. D(H 16,C 8,C 7,H 15) -0.00 -0.000002 0.00 0.00 + 71. D(H 16,C 8,C 7,C 6) -179.97 0.000017 -0.03 -180.00 + 72. D(C 9,C 8,C 7,H 15) 179.98 -0.000010 0.02 180.00 + 73. D(C 9,C 8,C 7,C 6) 0.01 0.000009 -0.02 -0.01 + 74. D(H 17,C 9,C 8,H 16) 0.00 -0.000004 0.01 0.01 + 75. D(H 17,C 9,C 8,C 7) -179.98 0.000004 -0.01 -179.98 + 76. D(C 10,C 9,C 8,H 16) 180.00 -0.000001 0.00 180.00 + 77. D(C 10,C 9,C 8,C 7) 0.02 0.000007 -0.01 0.01 + 78. D(C 9,C 10,C 5,C 4) -179.98 0.000008 -0.02 -180.00 + 79. D(H 18,C 10,C 9,H 17) -0.00 0.000001 -0.00 -0.01 + 80. D(H 18,C 10,C 9,C 8) 180.00 -0.000002 0.00 180.00 + 81. D(C 5,C 10,C 9,H 17) 179.98 -0.000008 0.01 180.00 + 82. D(C 5,C 10,C 9,C 8) -0.01 -0.000010 0.02 0.01 + 83. D(H 18,C 10,C 5,C 6) 179.97 -0.000010 0.02 179.98 + 84. D(H 18,C 10,C 5,C 4) 0.00 -0.000000 -0.00 0.00 + 85. D(C 9,C 10,C 5,C 6) -0.02 -0.000001 0.00 -0.02 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.028 %) +Internal coordinates : 0.000 s ( 1.967 %) +B/P matrices and projection : 0.001 s (42.155 %) +Hessian update/contruction : 0.000 s (11.533 %) +Making the step : 0.001 s (30.934 %) +Converting the step to Cartesian: 0.000 s ( 2.280 %) +Storing new data : 0.000 s ( 0.760 %) +Checking convergence : 0.000 s ( 0.849 %) +Final printing : 0.000 s ( 8.449 %) +Total time : 0.002 s + +Time for energy+gradient : 5.222 s +Time for complete geometry iter : 5.725 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 3.827641 0.463470 0.499634 + C 3.416789 -0.650014 -0.171540 + O 4.197443 -1.431459 -0.689926 + C 1.946579 -0.734638 -0.303955 + C 1.076379 0.190307 0.186178 + C -0.382255 0.173804 0.088375 + C -1.104471 -0.863267 -0.556971 + C -2.500222 -0.826843 -0.620251 + C -3.214562 0.240652 -0.043951 + C -2.515876 1.275048 0.598741 + C -1.115720 1.241591 0.663989 + H 4.806741 0.413139 0.501170 + H 1.607118 -1.626930 -0.853640 + H 1.510722 1.054094 0.718324 + H -0.565831 -1.707705 -1.013825 + H -3.042636 -1.641128 -1.125633 + H -4.314096 0.261415 -0.098400 + H -3.065046 2.114294 1.052877 + H -0.568694 2.054170 1.168802 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 7.233193 0.875831 0.944171 + 1 C 6.0000 0 12.011 6.456796 -1.228349 -0.324163 + 2 O 8.0000 0 15.999 7.932018 -2.705066 -1.303771 + 3 C 6.0000 0 12.011 3.678501 -1.388265 -0.574392 + 4 C 6.0000 0 12.011 2.034061 0.359629 0.351826 + 5 C 6.0000 0 12.011 -0.722357 0.328443 0.167005 + 6 C 6.0000 0 12.011 -2.087147 -1.631339 -1.052522 + 7 C 6.0000 0 12.011 -4.724736 -1.562507 -1.172104 + 8 C 6.0000 0 12.011 -6.074643 0.454766 -0.083055 + 9 C 6.0000 0 12.011 -4.754317 2.409492 1.131457 + 10 C 6.0000 0 12.011 -2.108406 2.346266 1.254758 + 11 H 1.0000 0 1.008 9.083424 0.780720 0.947075 + 12 H 1.0000 0 1.008 3.037013 -3.074452 -1.613146 + 13 H 1.0000 0 1.008 2.854851 1.991949 1.357436 + 14 H 1.0000 0 1.008 -1.069266 -3.227095 -1.915852 + 15 H 1.0000 0 1.008 -5.749748 -3.101282 -2.127138 + 16 H 1.0000 0 1.008 -8.152459 0.494003 -0.185948 + 17 H 1.0000 0 1.008 -5.792098 3.995436 1.989648 + 18 H 1.0000 0 1.008 -1.074676 3.881819 2.208716 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.363495180208 0.00000000 0.00000000 + O 2 1 0 1.220164383876 122.63983686 0.00000000 + C 2 1 3 1.478584930990 112.98173177 185.19810676 + C 4 2 1 1.361250843349 124.36828078 359.94976056 + C 5 4 2 1.462001785358 127.30340653 179.75509580 + C 6 5 4 1.419008282379 123.12441929 0.28150771 + C 7 6 5 1.397660210409 120.65102378 179.99943641 + C 8 7 6 1.407816761922 120.52697234 0.00000000 + C 9 8 7 1.403991499044 119.57299497 0.00000000 + C 10 9 8 1.402074820353 120.04520848 0.00000000 + H 1 2 3 0.980394048334 105.05653267 356.08549346 + H 4 2 1 1.101622273773 113.41855809 179.44897894 + H 5 4 2 1.103612784317 116.99082586 359.80095780 + H 7 6 5 1.100874248122 120.02045402 0.02429765 + H 8 7 6 1.101219072856 119.56381617 179.99158112 + H 9 8 7 1.101076303643 120.04993807 180.00020413 + H 10 9 8 1.100980909651 120.14563592 180.01589030 + H 11 10 9 1.101979397791 119.96335584 180.00267115 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.576632475515 0.00000000 0.00000000 + O 2 1 0 2.305776523890 122.63983686 0.00000000 + C 2 1 3 2.794120585314 112.98173177 185.19810676 + C 4 2 1 2.572391293498 124.36828078 359.94976056 + C 5 4 2 2.762782981631 127.30340653 179.75509580 + C 6 5 4 2.681537035463 123.12441929 0.28150771 + C 7 6 5 2.641195025951 120.65102378 179.99943641 + C 8 7 6 2.660388126777 120.52697234 0.00000000 + C 9 8 7 2.653159427546 119.57299497 0.00000000 + C 10 9 8 2.649537429734 120.04520848 0.00000000 + H 1 2 3 1.852676254678 105.05653267 356.08549346 + H 4 2 1 2.081764400459 113.41855809 179.44897894 + H 5 4 2 2.085525920254 116.99082586 359.80095780 + H 7 6 5 2.080350836836 120.02045402 0.02429765 + H 8 7 6 2.081002461149 119.56381617 179.99158112 + H 9 8 7 2.080732666436 120.04993807 180.00020413 + H 10 9 8 2.080552397917 120.14563592 180.01589030 + H 11 10 9 2.082439267049 119.96335584 180.00267115 + + + + ************************************************************ + * 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 ... 19 +Number of basis functions ... 194 +Number of shells ... 90 +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 ... 627 + # of shells in Aux-J ... 205 + 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 = 90 + => 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 ... 4095 +Shell pairs after pre-screening ... 3475 +Total number of primitive shell pairs ... 15045 +Primitive shell pairs kept ... 9014 + la=0 lb=0: 1049 shell pairs + la=1 lb=0: 1270 shell pairs + la=1 lb=1: 403 shell pairs + la=2 lb=0: 436 shell pairs + la=2 lb=1: 268 shell pairs + la=2 lb=2: 49 shell pairs + +Checking whether 4 symmetric matrices of dimension 194 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.12 + MB left = 4087.88 + MB needed = 0.58 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 525.472713423605 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.196e-04 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 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 ... 92043 +Total number of batches ... 1447 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4844 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 24.4 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 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 10.9 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 -497.2681199537912562 0.00e+00 1.01e-03 8.92e-03 1.96e-02 0.700 0.1 + 2 -497.2691140141081405 -9.94e-04 9.10e-04 7.72e-03 1.49e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -497.2698754330109523 -7.61e-04 6.94e-04 5.91e-03 1.07e-02 0.700 0.1 + 4 -497.2704131102899510 -5.38e-04 1.68e-03 1.39e-02 7.60e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -497.2716675014942211 -1.25e-03 6.65e-05 4.60e-04 3.43e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -497.2716694105399711 -1.91e-06 1.07e-04 7.99e-04 2.47e-04 0.1 + 7 -497.2716689299725203 4.81e-07 6.95e-05 8.05e-04 3.36e-04 0.1 + 8 -497.2716701540149415 -1.22e-06 6.37e-05 5.53e-04 1.25e-04 0.1 + 9 -497.2716703780707803 -2.24e-07 2.85e-05 2.96e-04 1.43e-04 0.1 + 10 -497.2716705984281589 -2.20e-07 2.73e-05 1.59e-04 7.51e-05 0.1 + 11 -497.2716706611555537 -6.27e-08 1.34e-05 9.33e-05 3.52e-05 0.1 + 12 -497.2716706788892225 -1.77e-08 1.17e-05 7.07e-05 3.62e-05 0.1 + 13 -497.2716706967627260 -1.79e-08 7.62e-06 6.00e-05 1.52e-05 0.1 + 14 -497.2716707040127631 -7.25e-09 4.15e-06 4.04e-05 1.03e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 14 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -497.27167070736698 Eh -13531.45009 eV + +Components: +Nuclear Repulsion : 525.47271342360523 Eh 14298.83947 eV +Electronic Energy : -1022.74438413097221 Eh -27830.28956 eV +One Electron Energy: -1716.58631901401122 Eh -46710.68847 eV +Two Electron Energy: 693.84193488303902 Eh 18880.39891 eV + +Virial components: +Potential Energy : -989.66114261511643 Eh -26930.04879 eV +Kinetic Energy : 492.38947190774951 Eh 13398.59870 eV +Virial Ratio : 2.00991531923033 + +DFT components: +N(Alpha) : 39.000010765438 electrons +N(Beta) : 39.000010765438 electrons +N(Total) : 78.000021530876 electrons +E(X) : -65.603676974246 Eh +E(C) : -2.605914930525 Eh +E(XC) : -68.209591904771 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 7.2500e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.0388e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.1508e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.4332e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.0330e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 5.9831e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.0 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 11.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.019708440 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -497.291379147290 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.2 sec) +XC gradient ... done ( 0.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : 0.000234943 0.000119189 0.000085971 + 2 C : 0.000275017 -0.000051660 -0.000013533 + 3 O : 0.000213559 -0.000141797 -0.000081539 + 4 C : 0.000278704 -0.000130950 -0.000057035 + 5 C : 0.000189252 0.000074024 0.000059069 + 6 C : -0.000023897 0.000048876 0.000028329 + 7 C : -0.000137850 -0.000227501 -0.000139445 + 8 C : -0.000289666 -0.000209117 -0.000138697 + 9 C : -0.000332159 0.000011375 -0.000013488 + 10 C : -0.000258588 0.000230388 0.000118095 + 11 C : -0.000080436 0.000285948 0.000161541 + 12 H : 0.000055636 0.000004397 0.000005336 + 13 H : 0.000070265 -0.000077364 -0.000041228 + 14 H : 0.000068450 0.000054228 0.000036530 + 15 H : -0.000025508 -0.000114065 -0.000067399 + 16 H : -0.000069012 -0.000081364 -0.000051423 + 17 H : -0.000108877 0.000002582 -0.000005127 + 18 H : -0.000064682 0.000084491 0.000045091 + 19 H : 0.000004848 0.000118319 0.000068954 + +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 ... 0.0010349821 +RMS gradient ... 0.0001370867 +MAX gradient ... 0.0003321592 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.001661752 0.001551376 -0.004022410 + 2 C : 0.005024983 -0.007675655 0.009616756 + 3 O : -0.001675423 0.003366752 -0.003719292 + 4 C : 0.001772421 0.001672076 -0.002711851 + 5 C : -0.003244897 0.001731256 0.000338978 + 6 C : 0.001418654 -0.000184581 0.000482996 + 7 C : -0.000317865 -0.000958937 -0.000604088 + 8 C : 0.000636560 0.000207936 0.000148246 + 9 C : -0.001122473 0.000170860 0.000037072 + 10 C : -0.000435390 -0.000006121 -0.000086796 + 11 C : 0.000678316 0.001156847 0.000739915 + 12 H : -0.000356858 -0.000233307 0.000558717 + 13 H : -0.000376956 -0.000612870 -0.000408626 + 14 H : 0.000224473 0.000347443 -0.000060536 + 15 H : -0.000116567 -0.000665201 -0.000370998 + 16 H : -0.000058229 -0.000283571 -0.000175192 + 17 H : -0.000378248 -0.000169737 -0.000120974 + 18 H : -0.000089526 0.000200670 0.000110521 + 19 H : 0.000078777 0.000384765 0.000247561 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000514845 -0.0001031443 -0.0000399133 + +Norm of the Cartesian gradient ... 0.0162295355 +RMS gradient ... 0.0021496545 +MAX gradient ... 0.0096167560 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.784 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.037 sec ( 4.8%) +RI-J Coulomb gradient .... 0.194 sec ( 24.7%) +XC gradient .... 0.517 sec ( 65.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 30.7 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 .... 19 +Number of internal coordinates .... 85 +Current Energy .... -497.291379147 Eh +Current gradient norm .... 0.016229536 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.993342299 +Lowest eigenvalues of augmented Hessian: + -0.000916058 0.015430754 0.016183466 0.018939776 0.025157511 +Length of the computed step .... 0.115972273 +The final length of the internal step .... 0.115972273 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0125789591 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0162038076 RMS(Int)= 1.1760352398 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000464189 +Previously predicted energy change .... -0.000490355 +Actually observed energy change .... 0.000067792 +Ratio of predicted to observed change .... 0.138251223 +New trust radius .... 0.466666667 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change 0.0000677922 0.0000050000 NO + RMS gradient 0.0010492086 0.0001000000 NO + MAX gradient 0.0034478523 0.0003000000 NO + RMS step 0.0125789591 0.0020000000 NO + MAX step 0.0571808517 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0028 Max(Angles) 0.46 + Max(Dihed) 3.28 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,O 0) 1.3635 -0.001237 0.0016 1.3651 + 2. B(O 2,C 1) 1.2202 -0.001648 0.0016 1.2218 + 3. B(C 3,C 1) 1.4786 0.001370 -0.0015 1.4771 + 4. B(C 4,C 3) 1.3613 0.003303 -0.0028 1.3584 + 5. B(C 5,C 4) 1.4620 -0.000319 0.0002 1.4622 + 6. B(C 6,C 5) 1.4190 0.001611 -0.0019 1.4172 + 7. B(C 7,C 6) 1.3977 0.000179 -0.0002 1.3974 + 8. B(C 8,C 7) 1.4078 0.000784 -0.0009 1.4069 + 9. B(C 9,C 8) 1.4040 0.000809 -0.0010 1.4030 + 10. B(C 10,C 9) 1.4021 0.001275 -0.0015 1.4006 + 11. B(C 10,C 5) 1.4176 0.001553 -0.0018 1.4157 + 12. B(H 11,O 0) 0.9804 -0.000343 0.0003 0.9807 + 13. B(H 12,C 3) 1.1016 0.000817 -0.0015 1.1001 + 14. B(H 13,C 4) 1.1036 0.000331 -0.0007 1.1029 + 15. B(H 14,C 6) 1.1009 0.000607 -0.0012 1.0997 + 16. B(H 15,C 7) 1.1012 0.000319 -0.0007 1.1006 + 17. B(H 16,C 8) 1.1011 0.000380 -0.0008 1.1003 + 18. B(H 17,C 9) 1.1010 0.000243 -0.0005 1.1005 + 19. B(H 18,C 10) 1.1020 0.000436 -0.0009 1.1011 + 20. A(C 1,O 0,H 11) 105.06 0.000126 0.20 105.25 + 21. A(O 0,C 1,O 2) 122.64 0.002137 -0.37 122.27 + 22. A(O 0,C 1,C 3) 112.98 -0.002714 0.46 113.45 + 23. A(O 2,C 1,C 3) 124.16 0.000083 -0.07 124.09 + 24. A(C 1,C 3,H 12) 113.42 -0.000239 0.10 113.52 + 25. A(C 4,C 3,H 12) 122.21 -0.000521 0.04 122.25 + 26. A(C 1,C 3,C 4) 124.37 0.000761 -0.14 124.23 + 27. A(C 3,C 4,C 5) 127.30 0.000487 -0.11 127.20 + 28. A(C 3,C 4,H 13) 116.99 -0.000336 0.04 117.03 + 29. A(C 5,C 4,H 13) 115.71 -0.000150 0.07 115.77 + 30. A(C 4,C 5,C 10) 118.72 -0.000218 0.05 118.77 + 31. A(C 4,C 5,C 6) 123.12 0.000234 -0.02 123.10 + 32. A(C 6,C 5,C 10) 118.15 -0.000016 -0.02 118.13 + 33. A(C 5,C 6,C 7) 120.65 -0.000268 0.06 120.71 + 34. A(C 7,C 6,H 14) 119.33 -0.000359 0.02 119.35 + 35. A(C 5,C 6,H 14) 120.02 0.000627 -0.08 119.94 + 36. A(C 8,C 7,H 15) 119.91 -0.000213 0.04 119.95 + 37. A(C 6,C 7,H 15) 119.56 -0.000448 0.07 119.63 + 38. A(C 6,C 7,C 8) 120.53 0.000661 -0.11 120.42 + 39. A(C 9,C 8,H 16) 120.38 0.000361 -0.05 120.33 + 40. A(C 7,C 8,H 16) 120.05 -0.000064 -0.02 120.03 + 41. A(C 7,C 8,C 9) 119.57 -0.000297 0.07 119.64 + 42. A(C 10,C 9,H 17) 119.81 -0.000181 0.03 119.84 + 43. A(C 8,C 9,H 17) 120.15 -0.000104 0.03 120.18 + 44. A(C 8,C 9,C 10) 120.05 0.000286 -0.07 119.98 + 45. A(C 9,C 10,H 18) 119.96 0.000018 -0.03 119.93 + 46. A(C 5,C 10,H 18) 118.99 0.000347 -0.04 118.94 + 47. A(C 5,C 10,C 9) 121.05 -0.000365 0.07 121.12 + 48. D(C 3,C 1,O 0,H 11) -178.72 0.002360 -2.00 -180.72 + 49. D(O 2,C 1,O 0,H 11) -3.91 -0.003448 3.14 -0.78 + 50. D(C 4,C 3,C 1,O 2) -174.76 0.003045 -3.17 -177.93 + 51. D(C 4,C 3,C 1,O 0) -0.05 -0.002745 2.12 2.07 + 52. D(H 12,C 3,C 1,O 0) 179.45 -0.002650 2.01 181.46 + 53. D(H 12,C 3,C 1,O 2) 4.74 0.003139 -3.28 1.46 + 54. D(C 5,C 4,C 3,C 1) 179.76 0.000392 -0.22 179.54 + 55. D(H 13,C 4,C 3,C 1) -0.20 0.000303 -0.22 -0.42 + 56. D(H 13,C 4,C 3,H 12) -179.66 0.000198 -0.12 -179.77 + 57. D(C 5,C 4,C 3,H 12) 0.30 0.000287 -0.11 0.19 + 58. D(C 10,C 5,C 4,H 13) 0.22 0.000042 0.02 0.24 + 59. D(C 6,C 5,C 4,H 13) -179.76 0.000016 0.04 -179.73 + 60. D(C 6,C 5,C 4,C 3) 0.28 -0.000071 0.03 0.31 + 61. D(C 10,C 5,C 4,C 3) -179.74 -0.000045 0.01 -179.72 + 62. D(C 7,C 6,C 5,C 4) 180.00 0.000034 -0.03 179.97 + 63. D(H 14,C 6,C 5,C 10) -179.96 0.000004 -0.02 -179.97 + 64. D(H 14,C 6,C 5,C 4) 0.02 0.000030 -0.03 -0.01 + 65. D(C 7,C 6,C 5,C 10) 0.02 0.000008 -0.02 0.00 + 66. D(H 15,C 7,C 6,H 14) -0.03 -0.000001 0.01 -0.03 + 67. D(H 15,C 7,C 6,C 5) 179.99 -0.000005 0.01 180.00 + 68. D(C 8,C 7,C 6,H 14) 179.97 0.000003 0.01 179.98 + 69. D(C 8,C 7,C 6,C 5) -0.01 -0.000001 0.02 0.01 + 70. D(H 16,C 8,C 7,H 15) 0.00 0.000003 -0.00 -0.00 + 71. D(H 16,C 8,C 7,C 6) -180.00 -0.000001 -0.01 -180.01 + 72. D(C 9,C 8,C 7,H 15) 180.00 0.000003 0.00 180.00 + 73. D(C 9,C 8,C 7,C 6) -0.01 -0.000001 -0.00 -0.01 + 74. D(H 17,C 9,C 8,H 16) 0.01 0.000003 0.00 0.01 + 75. D(H 17,C 9,C 8,C 7) -179.98 0.000003 -0.00 -179.99 + 76. D(C 10,C 9,C 8,H 16) -180.00 -0.000005 0.00 -180.00 + 77. D(C 10,C 9,C 8,C 7) 0.01 -0.000004 -0.00 0.00 + 78. D(C 9,C 10,C 5,C 4) -180.00 -0.000039 0.03 -179.97 + 79. D(H 18,C 10,C 9,H 17) -0.01 -0.000004 0.00 -0.00 + 80. D(H 18,C 10,C 9,C 8) -180.00 0.000003 -0.00 -180.00 + 81. D(C 5,C 10,C 9,H 17) 180.00 0.000005 0.00 180.00 + 82. D(C 5,C 10,C 9,C 8) 0.01 0.000012 -0.00 0.00 + 83. D(H 18,C 10,C 5,C 6) 179.98 -0.000005 0.01 179.99 + 84. D(H 18,C 10,C 5,C 4) 0.00 -0.000030 0.02 0.03 + 85. D(C 9,C 10,C 5,C 6) -0.02 -0.000014 0.01 -0.01 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.423 %) +Internal coordinates : 0.000 s ( 0.447 %) +B/P matrices and projection : 0.003 s (60.880 %) +Hessian update/contruction : 0.000 s (11.315 %) +Making the step : 0.001 s (15.737 %) +Converting the step to Cartesian: 0.000 s ( 1.858 %) +Storing new data : 0.000 s ( 0.917 %) +Checking convergence : 0.000 s ( 0.753 %) +Final printing : 0.000 s ( 7.645 %) +Total time : 0.004 s + +Time for energy+gradient : 5.256 s +Time for complete geometry iter : 5.861 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 3.833021 0.457900 0.509912 + C 3.412375 -0.633339 -0.194105 + O 4.192304 -1.444902 -0.669274 + C 1.943281 -0.724692 -0.317300 + C 1.076368 0.197785 0.175507 + C -0.382809 0.177648 0.083126 + C -1.103477 -0.860729 -0.557763 + C -2.499348 -0.829768 -0.616223 + C -3.213040 0.235983 -0.038168 + C -2.515808 1.272496 0.600427 + C -1.116767 1.242215 0.659596 + H 4.811416 0.392490 0.526992 + H 1.603077 -1.617366 -0.862888 + H 1.511459 1.061852 0.705182 + H -0.563358 -1.702332 -1.015186 + H -3.041139 -1.645539 -1.118424 + H -4.312034 0.253924 -0.088116 + H -3.065173 2.110304 1.055702 + H -0.570347 2.056069 1.161005 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 7.243360 0.865306 0.963594 + 1 C 6.0000 0 12.011 6.448455 -1.196838 -0.366806 + 2 O 8.0000 0 15.999 7.922306 -2.730469 -1.264744 + 3 C 6.0000 0 12.011 3.672270 -1.369470 -0.599609 + 4 C 6.0000 0 12.011 2.034041 0.373759 0.331659 + 5 C 6.0000 0 12.011 -0.723404 0.335707 0.157086 + 6 C 6.0000 0 12.011 -2.085270 -1.626543 -1.054019 + 7 C 6.0000 0 12.011 -4.723084 -1.568035 -1.164492 + 8 C 6.0000 0 12.011 -6.071765 0.445943 -0.072128 + 9 C 6.0000 0 12.011 -4.754188 2.404669 1.134642 + 10 C 6.0000 0 12.011 -2.110384 2.347447 1.246456 + 11 H 1.0000 0 1.008 9.092258 0.741698 0.995870 + 12 H 1.0000 0 1.008 3.029376 -3.056379 -1.630623 + 13 H 1.0000 0 1.008 2.856243 2.006610 1.332601 + 14 H 1.0000 0 1.008 -1.064592 -3.216942 -1.918423 + 15 H 1.0000 0 1.008 -5.746920 -3.109618 -2.113516 + 16 H 1.0000 0 1.008 -8.148563 0.479848 -0.166515 + 17 H 1.0000 0 1.008 -5.792337 3.987896 1.994988 + 18 H 1.0000 0 1.008 -1.077800 3.885408 2.193981 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.365059413013 0.00000000 0.00000000 + O 2 1 0 1.221764219914 122.33577880 0.00000000 + C 2 1 3 1.477077919977 113.51206558 180.02610918 + C 4 2 1 1.358440506605 124.22632452 2.05316323 + C 5 4 2 1.462236708155 127.19733251 179.53607037 + C 6 5 4 1.417155604324 123.10183694 0.31263640 + C 7 6 5 1.397437754360 120.70690630 179.96526512 + C 8 7 6 1.406885955421 120.41839143 0.00000000 + C 9 8 7 1.402959330154 119.64192010 0.00000000 + C 10 9 8 1.400619099902 119.97808621 0.00000000 + H 1 2 3 0.980727742580 105.25309399 359.24083193 + H 4 2 1 1.100124215032 113.52305863 181.44941107 + H 5 4 2 1.102937967891 117.03092921 359.57600486 + H 7 6 5 1.099663694492 119.94120323 0.00000000 + H 8 7 6 1.100556785055 119.63040775 179.99791740 + H 9 8 7 1.100274855959 120.02612055 179.98986471 + H 10 9 8 1.100453854733 120.17820416 180.01115116 + H 11 10 9 1.101064470137 119.93146262 180.00261928 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.579588447125 0.00000000 0.00000000 + O 2 1 0 2.308799775861 122.33577880 0.00000000 + C 2 1 3 2.791272747218 113.51206558 180.02610918 + C 4 2 1 2.567080526709 124.22632452 2.05316323 + C 5 4 2 2.763226921379 127.19733251 179.53607037 + C 6 5 4 2.678035981325 123.10183694 0.31263640 + C 7 6 5 2.640774644943 120.70690630 179.96526512 + C 8 7 6 2.658629157405 120.41839143 0.00000000 + C 9 8 7 2.651208911021 119.64192010 0.00000000 + C 10 9 8 2.646786516753 119.97808621 0.00000000 + H 1 2 3 1.853306845416 105.25309399 359.24083193 + H 4 2 1 2.078933479706 113.52305863 181.44941107 + H 5 4 2 2.084250702017 117.03092921 359.57600486 + H 7 6 5 2.078063222006 119.94120323 0.00000000 + H 8 7 6 2.079750918582 119.63040775 179.99791740 + H 9 8 7 2.079218149802 120.02612055 179.98986471 + H 10 9 8 2.079556408464 120.17820416 180.01115116 + H 11 10 9 2.080710304349 119.93146262 180.00261928 + + + + ************************************************************ + * 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 ... 19 +Number of basis functions ... 194 +Number of shells ... 90 +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 ... 627 + # of shells in Aux-J ... 205 + 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 = 90 + => 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 ... 4095 +Shell pairs after pre-screening ... 3477 +Total number of primitive shell pairs ... 15045 +Primitive shell pairs kept ... 9020 + la=0 lb=0: 1050 shell pairs + la=1 lb=0: 1271 shell pairs + la=1 lb=1: 403 shell pairs + la=2 lb=0: 436 shell pairs + la=2 lb=1: 268 shell pairs + la=2 lb=2: 49 shell pairs + +Checking whether 4 symmetric matrices of dimension 194 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.12 + MB left = 4087.88 + MB needed = 0.58 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 525.685562306319 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.169e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.006 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 ... 92035 +Total number of batches ... 1449 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4844 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.5 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 24.4 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: 10.9 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 -497.2702819810064057 0.00e+00 6.82e-04 5.21e-03 1.63e-02 0.700 0.1 + 2 -497.2707946551895475 -5.13e-04 6.25e-04 4.86e-03 1.24e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -497.2711881128942650 -3.93e-04 4.76e-04 3.73e-03 8.85e-03 0.700 0.1 + 4 -497.2714662937995627 -2.78e-04 1.16e-03 8.88e-03 6.24e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -497.2721164016899138 -6.50e-04 6.06e-05 6.52e-04 4.41e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -497.2721168075426021 -4.06e-07 1.41e-04 1.53e-03 2.50e-04 0.1 + 7 -497.2721098029813902 7.00e-06 1.04e-04 1.35e-03 8.05e-04 0.1 + 8 -497.2721180097673823 -8.21e-06 2.64e-05 2.16e-04 3.35e-05 0.1 + 9 -497.2721178686388157 1.41e-07 1.67e-05 1.78e-04 9.83e-05 0.1 + 10 -497.2721180512936598 -1.83e-07 1.11e-05 9.69e-05 1.91e-05 0.1 + 11 -497.2721180322519103 1.90e-08 6.46e-06 7.24e-05 3.07e-05 0.1 + 12 -497.2721180595846135 -2.73e-08 1.99e-06 1.79e-05 2.74e-06 0.1 + 13 -497.2721180584168224 1.17e-09 1.16e-06 9.80e-06 5.35e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -497.27211806069215 Eh -13531.46226 eV + +Components: +Nuclear Repulsion : 525.68556230631896 Eh 14304.63138 eV +Electronic Energy : -1022.95768036701111 Eh -27836.09364 eV +One Electron Energy: -1717.00872496022248 Eh -46722.18272 eV +Two Electron Energy: 694.05104459321137 Eh 18886.08907 eV + +Virial components: +Potential Energy : -989.68347715490347 Eh -26930.65654 eV +Kinetic Energy : 492.41135909421132 Eh 13399.19428 eV +Virial Ratio : 2.00987133801182 + +DFT components: +N(Alpha) : 39.000011764901 electrons +N(Beta) : 39.000011764901 electrons +N(Total) : 78.000023529801 electrons +E(X) : -65.609496130831 Eh +E(C) : -2.606257928401 Eh +E(XC) : -68.215754059232 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.1678e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 9.7956e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.1621e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 4.4071e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 5.3498e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 8.3309e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 2.0 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 11.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.019720965 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -497.291839025550 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.2 sec) +XC gradient ... done ( 0.6 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : 0.000235738 0.000118208 0.000087646 + 2 C : 0.000275737 -0.000050461 -0.000015331 + 3 O : 0.000213462 -0.000143841 -0.000078885 + 4 C : 0.000278464 -0.000129270 -0.000060232 + 5 C : 0.000189455 0.000076020 0.000055717 + 6 C : -0.000023832 0.000049369 0.000027702 + 7 C : -0.000137684 -0.000227095 -0.000138558 + 8 C : -0.000290100 -0.000209870 -0.000137304 + 9 C : -0.000332036 0.000010458 -0.000012145 + 10 C : -0.000258863 0.000229688 0.000118822 + 11 C : -0.000081225 0.000285704 0.000161146 + 12 H : 0.000055394 0.000004117 0.000005845 + 13 H : 0.000070378 -0.000076980 -0.000041659 + 14 H : 0.000068564 0.000054591 0.000036046 + 15 H : -0.000025312 -0.000114119 -0.000067202 + 16 H : -0.000069142 -0.000081717 -0.000051111 + 17 H : -0.000108973 0.000002259 -0.000004682 + 18 H : -0.000064809 0.000084407 0.000045322 + 19 H : 0.000004783 0.000118532 0.000068865 + +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 ... 0.0010350729 +RMS gradient ... 0.0001370988 +MAX gradient ... 0.0003320362 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.000208571 -0.000040413 -0.000371202 + 2 C : 0.000717069 0.000003005 0.000030295 + 3 O : 0.000126278 -0.000244618 -0.000510215 + 4 C : -0.000413242 -0.000133372 0.000278820 + 5 C : -0.001115288 0.000196782 -0.000128933 + 6 C : 0.000458568 -0.000020855 -0.000031367 + 7 C : 0.000166904 -0.000243182 -0.000138524 + 8 C : 0.000194320 0.000168889 0.000125165 + 9 C : -0.000318804 0.000307549 0.000153319 + 10 C : 0.000001604 -0.000254484 -0.000138836 + 11 C : 0.000216450 0.000182326 0.000109934 + 12 H : 0.000220257 0.000363074 0.000701558 + 13 H : -0.000349101 0.000101723 0.000171428 + 14 H : 0.000116123 -0.000153871 -0.000103700 + 15 H : -0.000384266 0.000034327 0.000010187 + 16 H : 0.000103672 0.000022581 0.000013474 + 17 H : 0.000190264 -0.000155715 -0.000084882 + 18 H : 0.000082779 -0.000039829 -0.000016746 + 19 H : -0.000222158 -0.000093918 -0.000069775 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000529967 -0.0000931092 -0.0000237582 + +Norm of the Cartesian gradient ... 0.0021394570 +RMS gradient ... 0.0002833780 +MAX gradient ... 0.0011152878 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.828 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.037 sec ( 4.4%) +RI-J Coulomb gradient .... 0.196 sec ( 23.7%) +XC gradient .... 0.554 sec ( 66.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 30.7 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 .... 19 +Number of internal coordinates .... 85 +Current Energy .... -497.291839026 Eh +Current gradient norm .... 0.002139457 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.467 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999534957 +Lowest eigenvalues of augmented Hessian: + -0.000031205 0.015358351 0.016183000 0.018542928 0.025157063 +Length of the computed step .... 0.030507953 +The final length of the internal step .... 0.030507953 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0033090521 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0066747334 RMS(Int)= 1.5231630499 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000015617 +Previously predicted energy change .... -0.000464189 +Actually observed energy change .... -0.000459878 +Ratio of predicted to observed change .... 0.990713310 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0004598783 0.0000050000 NO + RMS gradient 0.0002689435 0.0001000000 NO + MAX gradient 0.0012771375 0.0003000000 NO + RMS step 0.0033090521 0.0020000000 NO + MAX step 0.0156310634 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0014 Max(Angles) 0.20 + Max(Dihed) 0.90 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,O 0) 1.3651 0.000560 -0.0006 1.3645 + 2. B(O 2,C 1) 1.2218 0.000442 -0.0003 1.2215 + 3. B(C 3,C 1) 1.4771 0.001258 -0.0014 1.4757 + 4. B(C 4,C 3) 1.3584 0.000184 -0.0001 1.3584 + 5. B(C 5,C 4) 1.4622 -0.000483 0.0005 1.4627 + 6. B(C 6,C 5) 1.4172 0.000118 -0.0001 1.4171 + 7. B(C 7,C 6) 1.3974 -0.000230 0.0002 1.3976 + 8. B(C 8,C 7) 1.4069 -0.000081 0.0001 1.4070 + 9. B(C 9,C 8) 1.4030 -0.000232 0.0002 1.4032 + 10. B(C 10,C 9) 1.4006 -0.000025 0.0000 1.4006 + 11. B(C 10,C 5) 1.4157 0.000047 -0.0000 1.4157 + 12. B(H 11,O 0) 0.9807 0.000208 -0.0002 0.9806 + 13. B(H 12,C 3) 1.1001 -0.000059 0.0001 1.1002 + 14. B(H 13,C 4) 1.1029 -0.000125 0.0002 1.1031 + 15. B(H 14,C 6) 1.0997 -0.000219 0.0003 1.0999 + 16. B(H 15,C 7) 1.1006 -0.000074 0.0001 1.1007 + 17. B(H 16,C 8) 1.1003 -0.000189 0.0003 1.1005 + 18. B(H 17,C 9) 1.1005 -0.000078 0.0001 1.1006 + 19. B(H 18,C 10) 1.1011 -0.000211 0.0003 1.1013 + 20. A(C 1,O 0,H 11) 105.25 0.001277 -0.20 105.05 + 21. A(O 0,C 1,O 2) 122.34 0.000359 -0.04 122.30 + 22. A(O 0,C 1,C 3) 113.51 -0.000215 0.03 113.54 + 23. A(O 2,C 1,C 3) 124.15 -0.000144 0.02 124.17 + 24. A(C 1,C 3,H 12) 113.52 0.000166 -0.03 113.50 + 25. A(C 4,C 3,H 12) 122.25 -0.000629 0.09 122.34 + 26. A(C 1,C 3,C 4) 124.23 0.000462 -0.06 124.16 + 27. A(C 3,C 4,C 5) 127.20 0.000041 -0.01 127.19 + 28. A(C 3,C 4,H 13) 117.03 -0.000207 0.03 117.06 + 29. A(C 5,C 4,H 13) 115.77 0.000166 -0.03 115.75 + 30. A(C 4,C 5,C 10) 118.77 -0.000077 0.01 118.78 + 31. A(C 4,C 5,C 6) 123.10 0.000166 -0.02 123.08 + 32. A(C 6,C 5,C 10) 118.13 -0.000088 0.01 118.14 + 33. A(C 5,C 6,C 7) 120.71 -0.000099 0.01 120.72 + 34. A(C 7,C 6,H 14) 119.35 -0.000281 0.04 119.39 + 35. A(C 5,C 6,H 14) 119.94 0.000379 -0.06 119.88 + 36. A(C 8,C 7,H 15) 119.95 -0.000042 0.00 119.96 + 37. A(C 6,C 7,H 15) 119.63 -0.000202 0.03 119.66 + 38. A(C 6,C 7,C 8) 120.42 0.000244 -0.03 120.39 + 39. A(C 9,C 8,H 16) 120.33 0.000266 -0.04 120.29 + 40. A(C 7,C 8,H 16) 120.03 -0.000105 0.01 120.04 + 41. A(C 7,C 8,C 9) 119.64 -0.000161 0.03 119.67 + 42. A(C 10,C 9,H 17) 119.84 -0.000107 0.02 119.86 + 43. A(C 8,C 9,H 17) 120.18 -0.000001 -0.00 120.18 + 44. A(C 8,C 9,C 10) 119.98 0.000108 -0.02 119.96 + 45. A(C 9,C 10,H 18) 119.93 -0.000139 0.02 119.95 + 46. A(C 5,C 10,H 18) 118.94 0.000143 -0.02 118.92 + 47. A(C 5,C 10,C 9) 121.12 -0.000004 0.00 121.12 + 48. D(C 3,C 1,O 0,H 11) 179.27 -0.000381 0.85 180.12 + 49. D(O 2,C 1,O 0,H 11) -0.76 -0.000319 0.90 0.14 + 50. D(C 4,C 3,C 1,O 2) -177.92 0.000171 -0.67 -178.59 + 51. D(C 4,C 3,C 1,O 0) 2.05 0.000235 -0.63 1.43 + 52. D(H 12,C 3,C 1,O 0) -178.55 0.000171 -0.51 -179.06 + 53. D(H 12,C 3,C 1,O 2) 1.48 0.000107 -0.55 0.92 + 54. D(C 5,C 4,C 3,C 1) 179.54 -0.000042 0.07 179.61 + 55. D(H 13,C 4,C 3,C 1) -0.42 -0.000023 0.04 -0.38 + 56. D(H 13,C 4,C 3,H 12) -179.77 0.000040 -0.07 -179.84 + 57. D(C 5,C 4,C 3,H 12) 0.19 0.000022 -0.04 0.15 + 58. D(C 10,C 5,C 4,H 13) 0.24 -0.000010 0.01 0.25 + 59. D(C 6,C 5,C 4,H 13) -179.73 -0.000004 -0.00 -179.73 + 60. D(C 6,C 5,C 4,C 3) 0.31 0.000015 -0.03 0.28 + 61. D(C 10,C 5,C 4,C 3) -179.72 0.000009 -0.02 -179.74 + 62. D(C 7,C 6,C 5,C 4) 179.97 -0.000005 0.01 179.98 + 63. D(H 14,C 6,C 5,C 10) -179.97 0.000006 -0.01 -179.99 + 64. D(H 14,C 6,C 5,C 4) -0.01 -0.000001 0.00 -0.01 + 65. D(C 7,C 6,C 5,C 10) 0.00 0.000002 -0.00 -0.00 + 66. D(H 15,C 7,C 6,H 14) -0.03 -0.000006 0.01 -0.01 + 67. D(H 15,C 7,C 6,C 5) 180.00 -0.000002 0.01 180.00 + 68. D(C 8,C 7,C 6,H 14) 179.98 -0.000004 0.01 179.99 + 69. D(C 8,C 7,C 6,C 5) 0.01 -0.000000 -0.00 0.01 + 70. D(H 16,C 8,C 7,H 15) -0.00 0.000001 -0.00 -0.00 + 71. D(H 16,C 8,C 7,C 6) 179.99 -0.000001 0.00 179.99 + 72. D(C 9,C 8,C 7,H 15) 180.00 -0.000001 0.00 180.00 + 73. D(C 9,C 8,C 7,C 6) -0.01 -0.000003 0.01 -0.00 + 74. D(H 17,C 9,C 8,H 16) 0.01 0.000002 -0.00 0.01 + 75. D(H 17,C 9,C 8,C 7) -179.99 0.000004 -0.01 -180.00 + 76. D(C 10,C 9,C 8,H 16) -180.00 0.000003 -0.01 -180.00 + 77. D(C 10,C 9,C 8,C 7) 0.00 0.000005 -0.01 -0.00 + 78. D(C 9,C 10,C 5,C 4) -179.97 0.000006 -0.01 -179.99 + 79. D(H 18,C 10,C 9,H 17) -0.00 0.000000 -0.00 -0.00 + 80. D(H 18,C 10,C 9,C 8) -180.00 -0.000001 0.00 -180.00 + 81. D(C 5,C 10,C 9,H 17) 180.00 -0.000002 0.00 180.00 + 82. D(C 5,C 10,C 9,C 8) 0.00 -0.000004 0.01 0.01 + 83. D(H 18,C 10,C 5,C 6) 179.99 -0.000002 0.01 180.00 + 84. D(H 18,C 10,C 5,C 4) 0.03 0.000004 -0.01 0.02 + 85. D(C 9,C 10,C 5,C 6) -0.01 0.000000 0.00 -0.01 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.032 %) +Internal coordinates : 0.000 s ( 0.897 %) +B/P matrices and projection : 0.001 s (35.756 %) +Hessian update/contruction : 0.000 s (11.934 %) +Making the step : 0.001 s (29.385 %) +Converting the step to Cartesian: 0.000 s ( 3.230 %) +Storing new data : 0.000 s ( 1.391 %) +Checking convergence : 0.000 s ( 1.525 %) +Final printing : 0.000 s (14.850 %) +Total time : 0.002 s + +Time for energy+gradient : 5.159 s +Time for complete geometry iter : 5.700 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 7 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 3.831263 0.461599 0.504600 + C 3.410931 -0.634814 -0.190415 + O 4.191295 -1.451348 -0.655534 + C 1.943420 -0.725739 -0.316359 + C 1.076899 0.196588 0.177174 + C -0.382752 0.177259 0.084096 + C -1.103115 -0.859867 -0.558937 + C -2.499138 -0.828789 -0.618571 + C -3.212662 0.236456 -0.039188 + C -2.515710 1.272086 0.601583 + C -1.116694 1.241174 0.661696 + H 4.809843 0.399487 0.510708 + H 1.604536 -1.618496 -0.862750 + H 1.511766 1.059864 0.708642 + H -0.561750 -1.700575 -1.017219 + H -3.041030 -1.643628 -1.122377 + H -4.311878 0.255262 -0.089565 + H -3.065388 2.109375 1.057678 + H -0.569833 2.054104 1.164739 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 7.240039 0.872296 0.953555 + 1 C 6.0000 0 12.011 6.445725 -1.199624 -0.359832 + 2 O 8.0000 0 15.999 7.920399 -2.742649 -1.238780 + 3 C 6.0000 0 12.011 3.672531 -1.371449 -0.597832 + 4 C 6.0000 0 12.011 2.035045 0.371498 0.334811 + 5 C 6.0000 0 12.011 -0.723297 0.334971 0.158919 + 6 C 6.0000 0 12.011 -2.084586 -1.624914 -1.056238 + 7 C 6.0000 0 12.011 -4.722686 -1.566184 -1.168930 + 8 C 6.0000 0 12.011 -6.071052 0.446837 -0.074054 + 9 C 6.0000 0 12.011 -4.754003 2.403894 1.136827 + 10 C 6.0000 0 12.011 -2.110247 2.345479 1.250424 + 11 H 1.0000 0 1.008 9.089286 0.754922 0.965099 + 12 H 1.0000 0 1.008 3.032133 -3.058513 -1.630361 + 13 H 1.0000 0 1.008 2.856824 2.002852 1.339139 + 14 H 1.0000 0 1.008 -1.061554 -3.213622 -1.922266 + 15 H 1.0000 0 1.008 -5.746714 -3.106007 -2.120986 + 16 H 1.0000 0 1.008 -8.148268 0.482375 -0.169253 + 17 H 1.0000 0 1.008 -5.792744 3.986141 1.998722 + 18 H 1.0000 0 1.008 -1.076828 3.881695 2.201037 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.364494866811 0.00000000 0.00000000 + O 2 1 0 1.221487284875 122.29587149 0.00000000 + C 2 1 3 1.475709611146 113.53561237 179.98354056 + C 4 2 1 1.358352281722 124.16172477 1.42957644 + C 5 4 2 1.462744175192 127.19136747 179.61005819 + C 6 5 4 1.417055345616 123.08097991 0.28286863 + C 7 6 5 1.397641077936 120.72049823 179.97588657 + C 8 7 6 1.406964312388 120.38550001 0.00000000 + C 9 8 7 1.403160662876 119.66747171 0.00000000 + C 10 9 8 1.400647698878 119.96246842 0.00000000 + H 1 2 3 0.980567460601 105.05230001 0.13543164 + H 4 2 1 1.100181304510 113.49680424 180.93571348 + H 5 4 2 1.103091385029 117.06205784 359.62104647 + H 7 6 5 1.099949680643 119.88493749 0.00000000 + H 8 7 6 1.100650561089 119.65899089 180.00341691 + H 9 8 7 1.100530069458 120.04101586 179.99328808 + H 10 9 8 1.100555183908 120.17784287 180.00386382 + H 11 10 9 1.101347024978 119.95188635 180.00383619 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.578521609414 0.00000000 0.00000000 + O 2 1 0 2.308276444481 122.29587149 0.00000000 + C 2 1 3 2.788687018261 113.53561237 179.98354056 + C 4 2 1 2.566913805841 124.16172477 1.42957644 + C 5 4 2 2.764185895101 127.19136747 179.61005819 + C 6 5 4 2.677846519824 123.08097991 0.28286863 + C 7 6 5 2.641158870818 120.72049823 179.97588657 + C 8 7 6 2.658777230614 120.38550001 0.00000000 + C 9 8 7 2.651589374726 119.66747171 0.00000000 + C 10 9 8 2.646840560987 119.96246842 0.00000000 + H 1 2 3 1.853003956370 105.05230001 0.13543164 + H 4 2 1 2.079041363184 113.49680424 180.93571348 + H 5 4 2 2.084540618392 117.06205784 359.62104647 + H 7 6 5 2.078603657510 119.88493749 0.00000000 + H 8 7 6 2.079928129605 119.65899089 180.00341691 + H 9 8 7 2.079700433421 120.04101586 179.99328808 + H 10 9 8 2.079747892854 120.17784287 180.00386382 + H 11 10 9 2.081244255618 119.95188635 180.00383619 + + + + ************************************************************ + * 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 ... 19 +Number of basis functions ... 194 +Number of shells ... 90 +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 ... 627 + # of shells in Aux-J ... 205 + 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 = 90 + => 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 ... 4095 +Shell pairs after pre-screening ... 3476 +Total number of primitive shell pairs ... 15045 +Primitive shell pairs kept ... 9017 + la=0 lb=0: 1049 shell pairs + la=1 lb=0: 1271 shell pairs + la=1 lb=1: 403 shell pairs + la=2 lb=0: 436 shell pairs + la=2 lb=1: 268 shell pairs + la=2 lb=2: 49 shell pairs + +Checking whether 4 symmetric matrices of dimension 194 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.12 + MB left = 4087.88 + MB needed = 0.58 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 525.762957162646 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.170e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 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 ... 92035 +Total number of batches ... 1448 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4844 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.5 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 24.4 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: 10.9 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 -497.2720220068115395 0.00e+00 1.21e-04 1.33e-03 5.79e-03 0.700 0.1 + 2 -497.2720541622977635 -3.22e-05 1.13e-04 1.20e-03 4.49e-03 0.700 0.1 + ***Turning on AO-DIIS*** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 3 -497.2720788511942374 -2.47e-05 2.87e-04 2.96e-03 3.27e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 4 -497.2721367317963086 -5.79e-05 5.05e-05 5.25e-04 7.27e-05 0.1 + 5 -497.2721360214346760 7.10e-07 3.53e-05 4.02e-04 1.95e-04 0.1 + 6 -497.2721369893370138 -9.68e-07 1.03e-05 8.81e-05 1.29e-05 0.1 + 7 -497.2721369756985723 1.36e-08 6.25e-06 6.08e-05 2.56e-05 0.1 + 8 -497.2721370011437330 -2.54e-08 4.84e-06 4.64e-05 8.83e-06 0.1 + 9 -497.2721369969460739 4.20e-09 3.24e-06 3.42e-05 1.78e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -497.27213700398590 Eh -13531.46277 eV + +Components: +Nuclear Repulsion : 525.76295716264622 Eh 14306.73740 eV +Electronic Energy : -1023.03509416663212 Eh -27838.20018 eV +One Electron Energy: -1717.16095613243101 Eh -46726.32514 eV +Two Electron Energy: 694.12586196579889 Eh 18888.12496 eV + +Virial components: +Potential Energy : -989.68636269491481 Eh -26930.73506 eV +Kinetic Energy : 492.41422569092884 Eh 13399.27229 eV +Virial Ratio : 2.00986549750109 + +DFT components: +N(Alpha) : 39.000011093919 electrons +N(Beta) : 39.000011093919 electrons +N(Total) : 78.000022187839 electrons +E(X) : -65.610027436654 Eh +E(C) : -2.606332921917 Eh +E(XC) : -68.216360358571 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.1977e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.4200e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.2373e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.2680e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.7790e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.9933e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.5 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 11.4 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.019722818 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -497.291859822485 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.4 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : 0.000235710 0.000118911 0.000086563 + 2 C : 0.000275842 -0.000050433 -0.000015147 + 3 O : 0.000213546 -0.000144543 -0.000077408 + 4 C : 0.000278588 -0.000129420 -0.000060159 + 5 C : 0.000189609 0.000075804 0.000055933 + 6 C : -0.000024194 0.000049362 0.000027842 + 7 C : -0.000137813 -0.000226804 -0.000139038 + 8 C : -0.000290059 -0.000209629 -0.000137880 + 9 C : -0.000331972 0.000010551 -0.000012366 + 10 C : -0.000258842 0.000229611 0.000119014 + 11 C : -0.000081366 0.000285526 0.000161605 + 12 H : 0.000055274 0.000004115 0.000005461 + 13 H : 0.000070468 -0.000077078 -0.000041638 + 14 H : 0.000068663 0.000054496 0.000036167 + 15 H : -0.000025299 -0.000113928 -0.000067389 + 16 H : -0.000069123 -0.000081609 -0.000051280 + 17 H : -0.000108957 0.000002309 -0.000004743 + 18 H : -0.000064808 0.000084347 0.000045397 + 19 H : 0.000004732 0.000118413 0.000069067 + +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 ... 0.0010352130 +RMS gradient ... 0.0001371173 +MAX gradient ... 0.0003319717 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.000023435 -0.000452198 -0.000166551 + 2 C : 0.000668008 0.000016663 -0.000209005 + 3 O : -0.000303249 0.000098814 -0.000005822 + 4 C : 0.000154851 -0.000006185 0.000280414 + 5 C : -0.000560484 0.000106703 -0.000126399 + 6 C : 0.000190819 -0.000017215 -0.000045967 + 7 C : 0.000164360 -0.000050847 -0.000019652 + 8 C : 0.000071895 0.000080377 0.000059278 + 9 C : -0.000174685 0.000210868 0.000112428 + 10 C : 0.000005358 -0.000137222 -0.000077577 + 11 C : 0.000115116 0.000018391 0.000010794 + 12 H : -0.000012873 0.000309280 0.000222845 + 13 H : -0.000220108 0.000051734 0.000079239 + 14 H : 0.000114767 -0.000065919 0.000001974 + 15 H : -0.000210444 -0.000062723 -0.000047797 + 16 H : 0.000048085 -0.000024165 -0.000012717 + 17 H : 0.000031404 -0.000111635 -0.000067364 + 18 H : 0.000040350 0.000017024 0.000011404 + 19 H : -0.000099734 0.000018256 0.000000475 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000386281 -0.0000819019 -0.0000282677 + +Norm of the Cartesian gradient ... 0.0013354082 +RMS gradient ... 0.0001768791 +MAX gradient ... 0.0006680083 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.656 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.032 sec ( 4.9%) +RI-J Coulomb gradient .... 0.142 sec ( 21.6%) +XC gradient .... 0.447 sec ( 68.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 30.7 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 .... 19 +Number of internal coordinates .... 85 +Current Energy .... -497.291859822 Eh +Current gradient norm .... 0.001335408 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999667123 +Lowest eigenvalues of augmented Hessian: + -0.000013671 0.011651328 0.016176521 0.021186124 0.025154934 +Length of the computed step .... 0.025808638 +The final length of the internal step .... 0.025808638 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0027993399 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0057561123 RMS(Int)= 1.3629973776 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000006840 +Previously predicted energy change .... -0.000015617 +Actually observed energy change .... -0.000020797 +Ratio of predicted to observed change .... 1.331670092 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000207969 0.0000050000 NO + RMS gradient 0.0001336682 0.0001000000 NO + MAX gradient 0.0007019730 0.0003000000 NO + RMS step 0.0027993399 0.0020000000 NO + MAX step 0.0139850666 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0008 Max(Angles) 0.30 + Max(Dihed) 0.80 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,O 0) 1.3645 -0.000098 0.0001 1.3646 + 2. B(O 2,C 1) 1.2215 -0.000257 0.0002 1.2217 + 3. B(C 3,C 1) 1.4757 0.000311 -0.0008 1.4749 + 4. B(C 4,C 3) 1.3584 0.000083 -0.0003 1.3581 + 5. B(C 5,C 4) 1.4627 -0.000177 0.0004 1.4631 + 6. B(C 6,C 5) 1.4171 0.000074 -0.0002 1.4169 + 7. B(C 7,C 6) 1.3976 -0.000051 0.0001 1.3977 + 8. B(C 8,C 7) 1.4070 0.000010 -0.0000 1.4069 + 9. B(C 9,C 8) 1.4032 -0.000083 0.0001 1.4033 + 10. B(C 10,C 9) 1.4006 0.000029 -0.0001 1.4005 + 11. B(C 10,C 5) 1.4157 0.000040 -0.0001 1.4156 + 12. B(H 11,O 0) 0.9806 -0.000031 0.0001 0.9807 + 13. B(H 12,C 3) 1.1002 -0.000013 -0.0000 1.1002 + 14. B(H 13,C 4) 1.1031 -0.000005 0.0000 1.1031 + 15. B(H 14,C 6) 1.0999 -0.000036 0.0001 1.1000 + 16. B(H 15,C 7) 1.1007 -0.000000 0.0000 1.1007 + 17. B(H 16,C 8) 1.1005 -0.000030 0.0001 1.1006 + 18. B(H 17,C 9) 1.1006 -0.000002 0.0000 1.1006 + 19. B(H 18,C 10) 1.1013 -0.000036 0.0001 1.1014 + 20. A(C 1,O 0,H 11) 105.05 0.000702 -0.30 104.75 + 21. A(O 0,C 1,O 2) 122.30 0.000376 -0.11 122.18 + 22. A(O 0,C 1,C 3) 113.54 -0.000329 0.08 113.62 + 23. A(O 2,C 1,C 3) 124.17 -0.000047 0.02 124.18 + 24. A(C 1,C 3,H 12) 113.50 0.000130 -0.06 113.43 + 25. A(C 4,C 3,H 12) 122.34 -0.000357 0.11 122.45 + 26. A(C 1,C 3,C 4) 124.16 0.000226 -0.05 124.11 + 27. A(C 3,C 4,C 5) 127.19 0.000003 0.00 127.20 + 28. A(C 3,C 4,H 13) 117.06 -0.000136 0.05 117.11 + 29. A(C 5,C 4,H 13) 115.75 0.000133 -0.05 115.70 + 30. A(C 4,C 5,C 10) 118.78 -0.000035 0.01 118.79 + 31. A(C 4,C 5,C 6) 123.08 0.000102 -0.03 123.05 + 32. A(C 6,C 5,C 10) 118.14 -0.000067 0.02 118.16 + 33. A(C 5,C 6,C 7) 120.72 -0.000047 0.01 120.73 + 34. A(C 7,C 6,H 14) 119.39 -0.000207 0.08 119.48 + 35. A(C 5,C 6,H 14) 119.88 0.000254 -0.09 119.79 + 36. A(C 8,C 7,H 15) 119.96 -0.000014 -0.00 119.95 + 37. A(C 6,C 7,H 15) 119.66 -0.000129 0.04 119.70 + 38. A(C 6,C 7,C 8) 120.39 0.000143 -0.04 120.35 + 39. A(C 9,C 8,H 16) 120.29 0.000194 -0.06 120.23 + 40. A(C 7,C 8,H 16) 120.04 -0.000077 0.04 120.08 + 41. A(C 7,C 8,C 9) 119.67 -0.000117 0.03 119.69 + 42. A(C 10,C 9,H 17) 119.86 -0.000077 0.02 119.88 + 43. A(C 8,C 9,H 17) 120.18 0.000017 -0.01 120.17 + 44. A(C 8,C 9,C 10) 119.96 0.000060 -0.01 119.95 + 45. A(C 9,C 10,H 18) 119.95 -0.000113 0.05 120.00 + 46. A(C 5,C 10,H 18) 118.92 0.000084 -0.03 118.89 + 47. A(C 5,C 10,C 9) 121.12 0.000029 -0.01 121.11 + 48. D(C 3,C 1,O 0,H 11) -179.88 -0.000064 0.11 -179.77 + 49. D(O 2,C 1,O 0,H 11) 0.14 0.000016 0.08 0.21 + 50. D(C 4,C 3,C 1,O 2) -178.59 0.000087 -0.78 -179.37 + 51. D(C 4,C 3,C 1,O 0) 1.43 0.000168 -0.80 0.63 + 52. D(H 12,C 3,C 1,O 0) -179.06 0.000099 -0.60 -179.66 + 53. D(H 12,C 3,C 1,O 2) 0.92 0.000018 -0.58 0.34 + 54. D(C 5,C 4,C 3,C 1) 179.61 -0.000065 0.15 179.76 + 55. D(H 13,C 4,C 3,C 1) -0.38 -0.000061 0.13 -0.25 + 56. D(H 13,C 4,C 3,H 12) -179.84 0.000011 -0.08 -179.92 + 57. D(C 5,C 4,C 3,H 12) 0.15 0.000007 -0.06 0.09 + 58. D(C 10,C 5,C 4,H 13) 0.25 0.000001 -0.01 0.24 + 59. D(C 6,C 5,C 4,H 13) -179.73 0.000004 -0.02 -179.75 + 60. D(C 6,C 5,C 4,C 3) 0.28 0.000008 -0.04 0.24 + 61. D(C 10,C 5,C 4,C 3) -179.74 0.000005 -0.03 -179.76 + 62. D(C 7,C 6,C 5,C 4) 179.98 -0.000005 0.01 179.99 + 63. D(H 14,C 6,C 5,C 10) -179.99 0.000000 -0.01 -179.99 + 64. D(H 14,C 6,C 5,C 4) -0.01 -0.000003 0.01 0.00 + 65. D(C 7,C 6,C 5,C 10) -0.00 -0.000002 0.00 -0.00 + 66. D(H 15,C 7,C 6,H 14) -0.01 -0.000002 0.01 -0.00 + 67. D(H 15,C 7,C 6,C 5) -180.00 -0.000000 0.00 -179.99 + 68. D(C 8,C 7,C 6,H 14) 179.99 -0.000000 0.00 180.00 + 69. D(C 8,C 7,C 6,C 5) 0.01 0.000001 -0.00 0.01 + 70. D(H 16,C 8,C 7,H 15) -0.00 -0.000000 -0.00 -0.00 + 71. D(H 16,C 8,C 7,C 6) 179.99 -0.000002 0.00 180.00 + 72. D(C 9,C 8,C 7,H 15) -180.00 0.000001 -0.00 -180.00 + 73. D(C 9,C 8,C 7,C 6) -0.00 -0.000001 0.00 -0.00 + 74. D(H 17,C 9,C 8,H 16) 0.01 0.000001 -0.00 0.00 + 75. D(H 17,C 9,C 8,C 7) -180.00 0.000000 -0.00 -180.00 + 76. D(C 10,C 9,C 8,H 16) 180.00 0.000001 -0.01 179.99 + 77. D(C 10,C 9,C 8,C 7) -0.00 0.000001 -0.00 -0.01 + 78. D(C 9,C 10,C 5,C 4) -179.99 0.000005 -0.02 -180.00 + 79. D(H 18,C 10,C 9,H 17) -0.00 -0.000000 -0.00 -0.00 + 80. D(H 18,C 10,C 9,C 8) -180.00 -0.000000 0.00 -180.00 + 81. D(C 5,C 10,C 9,H 17) -180.00 -0.000001 0.00 -180.00 + 82. D(C 5,C 10,C 9,C 8) 0.01 -0.000001 0.00 0.01 + 83. D(H 18,C 10,C 5,C 6) 180.00 0.000001 0.00 180.00 + 84. D(H 18,C 10,C 5,C 4) 0.02 0.000004 -0.01 0.01 + 85. D(C 9,C 10,C 5,C 6) -0.01 0.000001 -0.00 -0.01 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.917 %) +Internal coordinates : 0.000 s ( 0.965 %) +B/P matrices and projection : 0.001 s (35.794 %) +Hessian update/contruction : 0.000 s (11.192 %) +Making the step : 0.001 s (30.198 %) +Converting the step to Cartesian: 0.000 s ( 2.605 %) +Storing new data : 0.000 s ( 1.206 %) +Checking convergence : 0.000 s ( 1.447 %) +Final printing : 0.000 s (15.581 %) +Total time : 0.002 s + +Time for energy+gradient : 4.545 s +Time for complete geometry iter : 5.088 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 8 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 3.831478 0.467856 0.496117 + C 3.409581 -0.635264 -0.187478 + O 4.190581 -1.457887 -0.641201 + C 1.943144 -0.725368 -0.316788 + C 1.076926 0.196416 0.177478 + C -0.383133 0.177391 0.084478 + C -1.102957 -0.858867 -0.560189 + C -2.499024 -0.828211 -0.620400 + C -3.212436 0.236283 -0.039574 + C -2.515921 1.271278 0.602919 + C -1.117027 1.240432 0.663420 + H 4.809779 0.399603 0.501049 + H 1.606184 -1.618741 -0.863341 + H 1.511065 1.059361 0.710131 + H -0.559701 -1.698107 -1.019091 + H -3.041051 -1.642235 -1.125386 + H -4.311719 0.255933 -0.089647 + H -3.066161 2.107737 1.059899 + H -0.569607 2.052389 1.167606 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 7.240445 0.884119 0.937526 + 1 C 6.0000 0 12.011 6.443175 -1.200475 -0.354282 + 2 O 8.0000 0 15.999 7.919050 -2.755007 -1.211695 + 3 C 6.0000 0 12.011 3.672010 -1.370747 -0.598642 + 4 C 6.0000 0 12.011 2.035095 0.371172 0.335385 + 5 C 6.0000 0 12.011 -0.724017 0.335221 0.159640 + 6 C 6.0000 0 12.011 -2.084287 -1.623023 -1.058604 + 7 C 6.0000 0 12.011 -4.722471 -1.565091 -1.172387 + 8 C 6.0000 0 12.011 -6.070624 0.446509 -0.074783 + 9 C 6.0000 0 12.011 -4.754402 2.402368 1.139352 + 10 C 6.0000 0 12.011 -2.110876 2.344076 1.253683 + 11 H 1.0000 0 1.008 9.089164 0.755140 0.946845 + 12 H 1.0000 0 1.008 3.035247 -3.058978 -1.631478 + 13 H 1.0000 0 1.008 2.855499 2.001902 1.341953 + 14 H 1.0000 0 1.008 -1.057682 -3.208958 -1.925803 + 15 H 1.0000 0 1.008 -5.746753 -3.103374 -2.126671 + 16 H 1.0000 0 1.008 -8.147968 0.483644 -0.169409 + 17 H 1.0000 0 1.008 -5.794204 3.983046 2.002918 + 18 H 1.0000 0 1.008 -1.076401 3.878454 2.206456 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.364614313439 0.00000000 0.00000000 + O 2 1 0 1.221692879669 122.18921092 0.00000000 + C 2 1 3 1.474882785720 113.62224836 180.00782659 + C 4 2 1 1.358056803929 124.11170060 0.62963019 + C 5 4 2 1.463141741010 127.19527901 179.76160535 + C 6 5 4 1.416888449022 123.05136245 0.24345280 + C 7 6 5 1.397700792940 120.73023628 179.99061469 + C 8 7 6 1.406933581328 120.35036633 0.00000000 + C 9 8 7 1.403262533908 119.69460567 0.00000000 + C 10 9 8 1.400541325525 119.95394677 0.00000000 + H 1 2 3 0.980690452151 104.75431808 0.21512168 + H 4 2 1 1.100171675197 113.43389154 180.33168071 + H 5 4 2 1.103118323799 117.10910799 359.75238236 + H 7 6 5 1.100019200935 119.79468220 0.00000000 + H 8 7 6 1.100653656624 119.69787570 180.00606022 + H 9 8 7 1.100598547480 120.07868925 179.99766671 + H 10 9 8 1.100571091370 120.16688225 179.99988993 + H 11 10 9 1.101430045129 119.99749944 180.00475086 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.578747330829 0.00000000 0.00000000 + O 2 1 0 2.308664962337 122.18921092 0.00000000 + C 2 1 3 2.787124544646 113.62224836 180.00782659 + C 4 2 1 2.566355433734 124.11170060 0.62963019 + C 5 4 2 2.764937185617 127.19527901 179.76160535 + C 6 5 4 2.677531130969 123.05136245 0.24345280 + C 7 6 5 2.641271715821 120.73023628 179.99061469 + C 8 7 6 2.658719157327 120.35036633 0.00000000 + C 9 8 7 2.651781883078 119.69460567 0.00000000 + C 10 9 8 2.646639544481 119.95394677 0.00000000 + H 1 2 3 1.853236376718 104.75431808 0.21512168 + H 4 2 1 2.079023166419 113.43389154 180.33168071 + H 5 4 2 2.084591525291 117.10910799 359.75238236 + H 7 6 5 2.078735031821 119.79468220 0.00000000 + H 8 7 6 2.079933979318 119.69787570 180.00606022 + H 9 8 7 2.079829838129 120.07868925 179.99766671 + H 10 9 8 2.079777953600 120.16688225 179.99988993 + H 11 10 9 2.081401140967 119.99749944 180.00475086 + + + + ************************************************************ + * 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 ... 19 +Number of basis functions ... 194 +Number of shells ... 90 +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 ... 627 + # of shells in Aux-J ... 205 + 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 = 90 + => 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 ... 4095 +Shell pairs after pre-screening ... 3476 +Total number of primitive shell pairs ... 15045 +Primitive shell pairs kept ... 9017 + la=0 lb=0: 1049 shell pairs + la=1 lb=0: 1271 shell pairs + la=1 lb=1: 403 shell pairs + la=2 lb=0: 436 shell pairs + la=2 lb=1: 268 shell pairs + la=2 lb=2: 49 shell pairs + +Checking whether 4 symmetric matrices of dimension 194 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.12 + MB left = 4087.88 + MB needed = 0.58 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 525.801026656791 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.169e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 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 ... 92037 +Total number of batches ... 1448 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4844 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.5 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 24.4 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 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 10.9 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 -497.2720053568186813 0.00e+00 1.39e-04 1.13e-03 6.95e-03 0.700 0.1 + 2 -497.2720440342286565 -3.87e-05 1.29e-04 1.09e-03 5.38e-03 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -497.2720737707375065 -2.97e-05 9.78e-05 8.57e-04 3.92e-03 0.700 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 4 -497.2720947581557311 -2.10e-05 2.37e-04 2.10e-03 2.78e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 5 -497.2721436949241252 -4.89e-05 1.32e-05 1.43e-04 3.12e-05 0.1 + 6 -497.2721437056239893 -1.07e-08 1.15e-05 1.58e-04 4.01e-05 0.1 + 7 -497.2721437046100164 1.01e-09 8.65e-06 8.74e-05 3.22e-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 : -497.27214372620142 Eh -13531.46296 eV + +Components: +Nuclear Repulsion : 525.80102665679055 Eh 14307.77333 eV +Electronic Energy : -1023.07317038299198 Eh -27839.23629 eV +One Electron Energy: -1717.23350551269164 Eh -46728.29931 eV +Two Electron Energy: 694.16033512969966 Eh 18889.06302 eV + +Virial components: +Potential Energy : -989.68793551431463 Eh -26930.77786 eV +Kinetic Energy : 492.41579178811327 Eh 13399.31490 eV +Virial Ratio : 2.00986229933945 + +DFT components: +N(Alpha) : 39.000010716694 electrons +N(Beta) : 39.000010716694 electrons +N(Total) : 78.000021433388 electrons +E(X) : -65.610258538010 Eh +E(C) : -2.606374636131 Eh +E(XC) : -68.216633174141 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.0140e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 8.7353e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 8.6522e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.7827e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 3.2168e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 8.1434e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.3 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 11.4 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.019724144 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -497.291867870373 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.4 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : 0.000236039 0.000119861 0.000085066 + 2 C : 0.000275995 -0.000050438 -0.000014858 + 3 O : 0.000213585 -0.000145321 -0.000075660 + 4 C : 0.000278574 -0.000129424 -0.000060345 + 5 C : 0.000189595 0.000075754 0.000055835 + 6 C : -0.000024411 0.000049391 0.000027941 + 7 C : -0.000137853 -0.000226522 -0.000139412 + 8 C : -0.000290030 -0.000209505 -0.000138290 + 9 C : -0.000331905 0.000010508 -0.000012444 + 10 C : -0.000258883 0.000229406 0.000119278 + 11 C : -0.000081458 0.000285318 0.000162049 + 12 H : 0.000054900 0.000003938 0.000005239 + 13 H : 0.000070562 -0.000077133 -0.000041635 + 14 H : 0.000068685 0.000054524 0.000036180 + 15 H : -0.000025203 -0.000113726 -0.000067538 + 16 H : -0.000069108 -0.000081540 -0.000051411 + 17 H : -0.000108953 0.000002332 -0.000004748 + 18 H : -0.000064835 0.000084269 0.000045494 + 19 H : 0.000004703 0.000118309 0.000069259 + +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 ... 0.0010352897 +RMS gradient ... 0.0001371275 +MAX gradient ... 0.0003319046 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.000119452 -0.000196106 -0.000006274 + 2 C : 0.000173174 0.000006453 -0.000144595 + 3 O : -0.000136456 0.000108896 0.000079976 + 4 C : 0.000118618 0.000177127 0.000275909 + 5 C : 0.000053186 -0.000108571 -0.000172311 + 6 C : -0.000082154 0.000010741 -0.000030457 + 7 C : 0.000099528 0.000050338 0.000042008 + 8 C : 0.000017437 0.000043466 0.000025697 + 9 C : -0.000068904 0.000070746 0.000038529 + 10 C : 0.000053253 -0.000083482 -0.000048279 + 11 C : -0.000008283 -0.000064486 -0.000042470 + 12 H : -0.000041950 0.000019285 -0.000050373 + 13 H : -0.000055466 0.000022927 0.000021323 + 14 H : 0.000033295 -0.000023787 0.000044982 + 15 H : -0.000047634 -0.000028345 -0.000025085 + 16 H : 0.000009983 -0.000016229 -0.000007699 + 17 H : -0.000007682 -0.000032395 -0.000021180 + 18 H : 0.000019653 0.000024367 0.000012604 + 19 H : -0.000010145 0.000019056 0.000007696 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000404657 -0.0000749275 -0.0000411586 + +Norm of the Cartesian gradient ... 0.0006168300 +RMS gradient ... 0.0000817011 +MAX gradient ... 0.0002759087 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.554 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.023 sec ( 4.1%) +RI-J Coulomb gradient .... 0.141 sec ( 25.4%) +XC gradient .... 0.363 sec ( 65.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 30.7 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 .... 19 +Number of internal coordinates .... 85 +Current Energy .... -497.291867870 Eh +Current gradient norm .... 0.000616830 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999958837 +Lowest eigenvalues of augmented Hessian: + -0.000001558 0.009781445 0.016177503 0.021449398 0.025155562 +Length of the computed step .... 0.009073642 +The final length of the internal step .... 0.009073642 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0009841746 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0016860733 RMS(Int)= 0.9637936284 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000779 +Previously predicted energy change .... -0.000006840 +Actually observed energy change .... -0.000008048 +Ratio of predicted to observed change .... 1.176550632 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000080479 0.0000050000 NO + RMS gradient 0.0000556285 0.0001000000 YES + MAX gradient 0.0002213370 0.0003000000 YES + RMS step 0.0009841746 0.0020000000 YES + MAX step 0.0050826679 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0002 Max(Angles) 0.05 + Max(Dihed) 0.29 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,O 0) 1.3646 -0.000221 0.0002 1.3649 + 2. B(O 2,C 1) 1.2217 -0.000190 0.0001 1.2218 + 3. B(C 3,C 1) 1.4749 -0.000138 -0.0000 1.4749 + 4. B(C 4,C 3) 1.3581 -0.000197 0.0001 1.3581 + 5. B(C 5,C 4) 1.4631 0.000028 0.0000 1.4632 + 6. B(C 6,C 5) 1.4169 -0.000055 0.0000 1.4169 + 7. B(C 7,C 6) 1.3977 0.000011 -0.0000 1.3977 + 8. B(C 8,C 7) 1.4069 0.000002 -0.0000 1.4069 + 9. B(C 9,C 8) 1.4033 -0.000035 0.0000 1.4033 + 10. B(C 10,C 9) 1.4005 -0.000035 0.0000 1.4005 + 11. B(C 10,C 5) 1.4156 -0.000062 0.0000 1.4156 + 12. B(H 11,O 0) 0.9807 -0.000043 0.0001 0.9808 + 13. B(H 12,C 3) 1.1002 -0.000012 0.0000 1.1002 + 14. B(H 13,C 4) 1.1031 0.000016 -0.0000 1.1031 + 15. B(H 14,C 6) 1.1000 0.000009 -0.0000 1.1000 + 16. B(H 15,C 7) 1.1007 0.000011 -0.0000 1.1006 + 17. B(H 16,C 8) 1.1006 0.000008 0.0000 1.1006 + 18. B(H 17,C 9) 1.1006 0.000014 -0.0000 1.1006 + 19. B(H 18,C 10) 1.1014 0.000013 -0.0000 1.1014 + 20. A(C 1,O 0,H 11) 104.75 -0.000022 -0.05 104.70 + 21. A(O 0,C 1,O 2) 122.19 0.000089 -0.03 122.16 + 22. A(O 0,C 1,C 3) 113.62 -0.000135 0.04 113.66 + 23. A(O 2,C 1,C 3) 124.19 0.000047 -0.00 124.18 + 24. A(C 1,C 3,H 12) 113.43 0.000009 -0.01 113.42 + 25. A(C 4,C 3,H 12) 122.45 -0.000119 0.04 122.49 + 26. A(C 1,C 3,C 4) 124.11 0.000110 -0.03 124.09 + 27. A(C 3,C 4,C 5) 127.20 -0.000024 0.00 127.20 + 28. A(C 3,C 4,H 13) 117.11 -0.000021 0.01 117.12 + 29. A(C 5,C 4,H 13) 115.70 0.000045 -0.02 115.68 + 30. A(C 4,C 5,C 10) 118.79 0.000005 0.00 118.79 + 31. A(C 4,C 5,C 6) 123.05 0.000015 -0.01 123.04 + 32. A(C 6,C 5,C 10) 118.16 -0.000021 0.01 118.17 + 33. A(C 5,C 6,C 7) 120.73 -0.000009 0.00 120.73 + 34. A(C 7,C 6,H 14) 119.48 -0.000058 0.03 119.50 + 35. A(C 5,C 6,H 14) 119.79 0.000067 -0.03 119.77 + 36. A(C 8,C 7,H 15) 119.95 -0.000003 -0.00 119.95 + 37. A(C 6,C 7,H 15) 119.70 -0.000039 0.01 119.71 + 38. A(C 6,C 7,C 8) 120.35 0.000042 -0.01 120.34 + 39. A(C 9,C 8,H 16) 120.23 0.000077 -0.02 120.20 + 40. A(C 7,C 8,H 16) 120.08 -0.000003 0.01 120.09 + 41. A(C 7,C 8,C 9) 119.69 -0.000075 0.02 119.71 + 42. A(C 10,C 9,H 17) 119.88 -0.000048 0.01 119.89 + 43. A(C 8,C 9,H 17) 120.17 0.000015 -0.01 120.16 + 44. A(C 8,C 9,C 10) 119.95 0.000033 -0.01 119.95 + 45. A(C 9,C 10,H 18) 120.00 -0.000035 0.01 120.01 + 46. A(C 5,C 10,H 18) 118.89 0.000005 -0.01 118.88 + 47. A(C 5,C 10,C 9) 121.11 0.000030 -0.01 121.11 + 48. D(C 3,C 1,O 0,H 11) -179.78 0.000036 -0.09 -179.87 + 49. D(O 2,C 1,O 0,H 11) 0.22 0.000058 -0.11 0.11 + 50. D(C 4,C 3,C 1,O 2) -179.36 0.000039 -0.28 -179.64 + 51. D(C 4,C 3,C 1,O 0) 0.63 0.000061 -0.29 0.34 + 52. D(H 12,C 3,C 1,O 0) -179.67 0.000009 -0.16 -179.83 + 53. D(H 12,C 3,C 1,O 2) 0.34 -0.000013 -0.14 0.20 + 54. D(C 5,C 4,C 3,C 1) 179.76 -0.000061 0.12 179.88 + 55. D(H 13,C 4,C 3,C 1) -0.25 -0.000069 0.13 -0.12 + 56. D(H 13,C 4,C 3,H 12) -179.92 -0.000013 -0.01 -179.94 + 57. D(C 5,C 4,C 3,H 12) 0.09 -0.000005 -0.02 0.06 + 58. D(C 10,C 5,C 4,H 13) 0.24 0.000005 -0.01 0.23 + 59. D(C 6,C 5,C 4,H 13) -179.75 0.000005 -0.01 -179.76 + 60. D(C 6,C 5,C 4,C 3) 0.24 -0.000003 -0.00 0.24 + 61. D(C 10,C 5,C 4,C 3) -179.76 -0.000003 0.00 -179.76 + 62. D(C 7,C 6,C 5,C 4) 179.99 -0.000002 0.01 180.00 + 63. D(H 14,C 6,C 5,C 10) -179.99 -0.000003 0.01 -179.98 + 64. D(H 14,C 6,C 5,C 4) 0.00 -0.000003 0.01 0.01 + 65. D(C 7,C 6,C 5,C 10) -0.00 -0.000002 0.00 0.00 + 66. D(H 15,C 7,C 6,H 14) -0.00 0.000002 -0.00 -0.01 + 67. D(H 15,C 7,C 6,C 5) -179.99 0.000000 -0.00 -179.99 + 68. D(C 8,C 7,C 6,H 14) 180.00 0.000002 -0.00 179.99 + 69. D(C 8,C 7,C 6,C 5) 0.01 0.000001 -0.00 0.00 + 70. D(H 16,C 8,C 7,H 15) -0.00 -0.000000 0.00 -0.00 + 71. D(H 16,C 8,C 7,C 6) 180.00 -0.000000 0.00 180.00 + 72. D(C 9,C 8,C 7,H 15) 180.00 0.000001 -0.00 180.00 + 73. D(C 9,C 8,C 7,C 6) -0.00 0.000001 -0.00 -0.00 + 74. D(H 17,C 9,C 8,H 16) 0.00 0.000000 -0.00 0.00 + 75. D(H 17,C 9,C 8,C 7) 180.00 -0.000001 0.00 180.00 + 76. D(C 10,C 9,C 8,H 16) 179.99 -0.000000 -0.00 179.99 + 77. D(C 10,C 9,C 8,C 7) -0.01 -0.000001 0.00 -0.01 + 78. D(C 9,C 10,C 5,C 4) 180.00 0.000001 -0.00 179.99 + 79. D(H 18,C 10,C 9,H 17) -0.00 0.000000 -0.00 -0.00 + 80. D(H 18,C 10,C 9,C 8) -180.00 0.000000 -0.00 -180.00 + 81. D(C 5,C 10,C 9,H 17) -180.00 -0.000000 0.00 -179.99 + 82. D(C 5,C 10,C 9,C 8) 0.01 0.000000 0.00 0.02 + 83. D(H 18,C 10,C 5,C 6) -180.00 0.000001 -0.00 -180.00 + 84. D(H 18,C 10,C 5,C 4) 0.01 0.000001 -0.00 0.00 + 85. D(C 9,C 10,C 5,C 6) -0.01 0.000001 -0.00 -0.01 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 2.882 %) +Internal coordinates : 0.000 s ( 2.427 %) +B/P matrices and projection : 0.001 s (38.827 %) +Hessian update/contruction : 0.000 s (11.223 %) +Making the step : 0.001 s (27.048 %) +Converting the step to Cartesian: 0.000 s ( 2.275 %) +Storing new data : 0.000 s ( 1.011 %) +Checking convergence : 0.000 s ( 1.416 %) +Final printing : 0.000 s (12.791 %) +Total time : 0.002 s + +Time for energy+gradient : 4.457 s +Time for complete geometry iter : 5.090 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 9 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 3.831785 0.469799 0.493761 + C 3.409376 -0.635330 -0.186757 + O 4.190604 -1.460034 -0.636670 + C 1.943094 -0.724903 -0.318137 + C 1.076847 0.196649 0.176703 + C -0.383278 0.177552 0.084177 + C -1.103086 -0.858634 -0.560656 + C -2.499166 -0.828225 -0.620617 + C -3.212399 0.236080 -0.039254 + C -2.515999 1.271055 0.603491 + C -1.117082 1.240379 0.663694 + H 4.809950 0.398870 0.501084 + H 1.606805 -1.618581 -0.864625 + H 1.510808 1.059659 0.709362 + H -0.559336 -1.697466 -1.019715 + H -3.041346 -1.642076 -1.125685 + H -4.311699 0.255891 -0.088910 + H -3.066438 2.107188 1.060785 + H -0.569439 2.052125 1.167971 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 7.241025 0.887792 0.933072 + 1 C 6.0000 0 12.011 6.442788 -1.200599 -0.352919 + 2 O 8.0000 0 15.999 7.919093 -2.759065 -1.203133 + 3 C 6.0000 0 12.011 3.671916 -1.369867 -0.601192 + 4 C 6.0000 0 12.011 2.034946 0.371612 0.333921 + 5 C 6.0000 0 12.011 -0.724291 0.335525 0.159072 + 6 C 6.0000 0 12.011 -2.084531 -1.622584 -1.059486 + 7 C 6.0000 0 12.011 -4.722739 -1.565118 -1.172797 + 8 C 6.0000 0 12.011 -6.070554 0.446126 -0.074180 + 9 C 6.0000 0 12.011 -4.754549 2.401946 1.140432 + 10 C 6.0000 0 12.011 -2.110979 2.343976 1.254201 + 11 H 1.0000 0 1.008 9.089488 0.753755 0.946912 + 12 H 1.0000 0 1.008 3.036422 -3.058675 -1.633904 + 13 H 1.0000 0 1.008 2.855013 2.002466 1.340500 + 14 H 1.0000 0 1.008 -1.056991 -3.207746 -1.926983 + 15 H 1.0000 0 1.008 -5.747312 -3.103073 -2.127236 + 16 H 1.0000 0 1.008 -8.147930 0.483565 -0.168016 + 17 H 1.0000 0 1.008 -5.794728 3.982008 2.004592 + 18 H 1.0000 0 1.008 -1.076085 3.877955 2.207145 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.364860287886 0.00000000 0.00000000 + O 2 1 0 1.221832982059 122.15699070 0.00000000 + C 2 1 3 1.474878482140 113.65787213 180.02074980 + C 4 2 1 1.358126768707 124.08633675 0.34001533 + C 5 4 2 1.463178766060 127.19990918 179.87812524 + C 6 5 4 1.416903797910 123.04365782 0.24256697 + C 7 6 5 1.397697274613 120.73310396 179.99573554 + C 8 7 6 1.406921448824 120.33735881 0.00000000 + C 9 8 7 1.403305849848 119.70994512 0.00000000 + C 10 9 8 1.400548128931 119.94794686 0.00000000 + H 1 2 3 0.980760281304 104.70454437 0.10923512 + H 4 2 1 1.100181797092 113.41983891 180.17247556 + H 5 4 2 1.103102314933 117.12133007 359.88096731 + H 7 6 5 1.100017764689 119.76669099 0.00000000 + H 8 7 6 1.100639002607 119.71153022 180.00586429 + H 9 8 7 1.100599300499 120.08745300 179.99849124 + H 10 9 8 1.100553779879 120.16154124 180.00082141 + H 11 10 9 1.101425905890 120.01134211 180.00421131 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.579212155169 0.00000000 0.00000000 + O 2 1 0 2.308929717483 122.15699070 0.00000000 + C 2 1 3 2.787116412058 113.65787213 180.02074980 + C 4 2 1 2.566487648004 124.08633675 0.34001533 + C 5 4 2 2.765007152822 127.19990918 179.87812524 + C 6 5 4 2.677560136162 123.04365782 0.24256697 + C 7 6 5 2.641265067147 120.73310396 179.99573554 + C 8 7 6 2.658696230218 120.33735881 0.00000000 + C 9 8 7 2.651863738342 119.70994512 0.00000000 + C 10 9 8 2.646652401056 119.94794686 0.00000000 + H 1 2 3 1.853368334693 104.70454437 0.10923512 + H 4 2 1 2.079042294029 113.41983891 180.17247556 + H 5 4 2 2.084561272918 117.12133007 359.88096731 + H 7 6 5 2.078732317711 119.76669099 0.00000000 + H 8 7 6 2.079906287240 119.71153022 180.00586429 + H 9 8 7 2.079831261129 120.08745300 179.99849124 + H 10 9 8 2.079745239623 120.16154124 180.00082141 + H 11 10 9 2.081393318938 120.01134211 180.00421131 + + + + ************************************************************ + * 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 ... 19 +Number of basis functions ... 194 +Number of shells ... 90 +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 ... 627 + # of shells in Aux-J ... 205 + 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 = 90 + => 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 ... 4095 +Shell pairs after pre-screening ... 3476 +Total number of primitive shell pairs ... 15045 +Primitive shell pairs kept ... 9016 + la=0 lb=0: 1049 shell pairs + la=1 lb=0: 1271 shell pairs + la=1 lb=1: 403 shell pairs + la=2 lb=0: 436 shell pairs + la=2 lb=1: 268 shell pairs + la=2 lb=2: 49 shell pairs + +Checking whether 4 symmetric matrices of dimension 194 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.12 + MB left = 4087.88 + MB needed = 0.58 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 525.786270299479 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.170e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.006 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 ... 92038 +Total number of batches ... 1447 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4844 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.5 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 24.4 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: 10.9 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 -497.2721296373673567 0.00e+00 1.75e-04 1.55e-03 1.75e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 2 -497.2721440923360205 -1.45e-05 6.04e-05 5.11e-04 1.57e-04 0.2 + 3 -497.2721451472052649 -1.05e-06 2.52e-05 2.21e-04 4.08e-05 0.1 + 4 -497.2721449545058476 1.93e-07 1.92e-05 2.11e-04 1.13e-04 0.1 + 5 -497.2721451891119386 -2.35e-07 1.02e-05 1.42e-04 2.76e-05 0.1 + 6 -497.2721451642590864 2.49e-08 6.92e-06 8.75e-05 5.27e-05 0.1 + 7 -497.2721452016147623 -3.74e-08 2.87e-06 3.20e-05 6.52e-06 0.1 + 8 -497.2721451988816170 2.73e-09 1.84e-06 1.99e-05 9.06e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -497.27214519868176 Eh -13531.46300 eV + +Components: +Nuclear Repulsion : 525.78627029947950 Eh 14307.37179 eV +Electronic Energy : -1023.05841549816125 Eh -27838.83478 eV +One Electron Energy: -1717.20419027081562 Eh -46727.50160 eV +Two Electron Energy: 694.14577477265436 Eh 18888.66681 eV + +Virial components: +Potential Energy : -989.68684610574792 Eh -26930.74822 eV +Kinetic Energy : 492.41470090706622 Eh 13399.28522 eV +Virial Ratio : 2.00986453954902 + +DFT components: +N(Alpha) : 39.000010659472 electrons +N(Beta) : 39.000010659472 electrons +N(Total) : 78.000021318945 electrons +E(X) : -65.609974121259 Eh +E(C) : -2.606352490812 Eh +E(XC) : -68.216326612072 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -2.7331e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.9914e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.8373e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.1490e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 9.0636e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.1616e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.5 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 11.5 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.019723783 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -497.291868981435 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : 0.000236139 0.000120145 0.000084681 + 2 C : 0.000276001 -0.000050469 -0.000014727 + 3 O : 0.000213576 -0.000145595 -0.000075060 + 4 C : 0.000278533 -0.000129358 -0.000060639 + 5 C : 0.000189568 0.000075819 0.000055567 + 6 C : -0.000024432 0.000049420 0.000027907 + 7 C : -0.000137867 -0.000226475 -0.000139477 + 8 C : -0.000290036 -0.000209529 -0.000138309 + 9 C : -0.000331883 0.000010459 -0.000012371 + 10 C : -0.000258886 0.000229342 0.000119422 + 11 C : -0.000081427 0.000285271 0.000162172 + 12 H : 0.000054813 0.000003890 0.000005265 + 13 H : 0.000070581 -0.000077126 -0.000041695 + 14 H : 0.000068681 0.000054561 0.000036120 + 15 H : -0.000025170 -0.000113677 -0.000067557 + 16 H : -0.000069109 -0.000081531 -0.000051418 + 17 H : -0.000108953 0.000002330 -0.000004717 + 18 H : -0.000064839 0.000084241 0.000045535 + 19 H : 0.000004709 0.000118282 0.000069302 + +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 ... 0.0010352922 +RMS gradient ... 0.0001371278 +MAX gradient ... 0.0003318826 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.000054258 -0.000008608 0.000046014 + 2 C : -0.000056264 -0.000010501 -0.000045697 + 3 O : 0.000009550 0.000027376 0.000008088 + 4 C : 0.000058369 0.000096314 0.000128782 + 5 C : 0.000109016 -0.000072405 -0.000094513 + 6 C : -0.000088096 0.000006673 -0.000014313 + 7 C : 0.000050361 0.000038099 0.000028032 + 8 C : -0.000002937 0.000014856 0.000008216 + 9 C : -0.000027028 0.000017629 0.000008239 + 10 C : 0.000022831 -0.000032416 -0.000020603 + 11 C : -0.000019354 -0.000036697 -0.000024950 + 12 H : 0.000008782 -0.000034624 -0.000053311 + 13 H : -0.000019085 -0.000000938 0.000007133 + 14 H : -0.000003675 -0.000003541 0.000027983 + 15 H : -0.000008077 -0.000008800 -0.000009080 + 16 H : 0.000003249 -0.000007042 -0.000002651 + 17 H : -0.000003374 -0.000007691 -0.000005989 + 18 H : 0.000015057 0.000013999 0.000005627 + 19 H : 0.000004934 0.000008315 0.000002993 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000263418 -0.0000681299 -0.0000372688 + +Norm of the Cartesian gradient ... 0.0003025923 +RMS gradient ... 0.0000400793 +MAX gradient ... 0.0001287817 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.665 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.025 sec ( 3.7%) +RI-J Coulomb gradient .... 0.130 sec ( 19.5%) +XC gradient .... 0.472 sec ( 70.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 30.7 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 .... 19 +Number of internal coordinates .... 85 +Current Energy .... -497.291868981 Eh +Current gradient norm .... 0.000302592 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999970002 +Lowest eigenvalues of augmented Hessian: + -0.000000637 0.006892553 0.016203307 0.020696840 0.025160047 +Length of the computed step .... 0.007745856 +The final length of the internal step .... 0.007745856 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0008401560 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0015960100 RMS(Int)= 0.6815028390 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000319 +Previously predicted energy change .... -0.000000779 +Actually observed energy change .... -0.000001111 +Ratio of predicted to observed change .... 1.426373599 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000011111 0.0000050000 YES + RMS gradient 0.0000271522 0.0001000000 YES + MAX gradient 0.0001135908 0.0003000000 YES + RMS step 0.0008401560 0.0020000000 YES + MAX step 0.0043355512 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0001 Max(Angles) 0.03 + Max(Dihed) 0.25 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,O 0) 1.3649 -0.000053 0.0001 1.3650 + 2. B(O 2,C 1) 1.2218 -0.000015 0.0000 1.2219 + 3. B(C 3,C 1) 1.4749 -0.000097 0.0001 1.4750 + 4. B(C 4,C 3) 1.3581 -0.000114 0.0001 1.3582 + 5. B(C 5,C 4) 1.4632 0.000054 -0.0001 1.4631 + 6. B(C 6,C 5) 1.4169 -0.000045 0.0000 1.4170 + 7. B(C 7,C 6) 1.3977 0.000016 -0.0000 1.3977 + 8. B(C 8,C 7) 1.4069 0.000001 -0.0000 1.4069 + 9. B(C 9,C 8) 1.4033 -0.000008 0.0000 1.4033 + 10. B(C 10,C 9) 1.4005 -0.000023 0.0000 1.4006 + 11. B(C 10,C 5) 1.4156 -0.000040 0.0000 1.4156 + 12. B(H 11,O 0) 0.9808 0.000011 -0.0000 0.9807 + 13. B(H 12,C 3) 1.1002 0.000003 -0.0000 1.1002 + 14. B(H 13,C 4) 1.1031 0.000009 -0.0000 1.1031 + 15. B(H 14,C 6) 1.1000 0.000006 -0.0000 1.1000 + 16. B(H 15,C 7) 1.1006 0.000005 -0.0000 1.1006 + 17. B(H 16,C 8) 1.1006 0.000003 0.0000 1.1006 + 18. B(H 17,C 9) 1.1006 0.000005 -0.0000 1.1005 + 19. B(H 18,C 10) 1.1014 0.000010 -0.0000 1.1014 + 20. A(C 1,O 0,H 11) 104.70 -0.000105 -0.00 104.70 + 21. A(O 0,C 1,O 2) 122.16 -0.000028 -0.01 122.15 + 22. A(O 0,C 1,C 3) 113.66 -0.000000 0.01 113.67 + 23. A(O 2,C 1,C 3) 124.19 0.000029 -0.00 124.18 + 24. A(C 1,C 3,H 12) 113.42 -0.000011 -0.00 113.42 + 25. A(C 4,C 3,H 12) 122.49 -0.000050 0.03 122.52 + 26. A(C 1,C 3,C 4) 124.09 0.000061 -0.02 124.06 + 27. A(C 3,C 4,C 5) 127.20 -0.000021 0.01 127.21 + 28. A(C 3,C 4,H 13) 117.12 0.000017 0.00 117.12 + 29. A(C 5,C 4,H 13) 115.68 0.000004 -0.01 115.67 + 30. A(C 4,C 5,C 10) 118.79 0.000010 -0.00 118.79 + 31. A(C 4,C 5,C 6) 123.04 -0.000004 -0.00 123.04 + 32. A(C 6,C 5,C 10) 118.17 -0.000005 0.00 118.17 + 33. A(C 5,C 6,C 7) 120.73 0.000001 0.00 120.73 + 34. A(C 7,C 6,H 14) 119.50 -0.000014 0.01 119.51 + 35. A(C 5,C 6,H 14) 119.77 0.000013 -0.01 119.75 + 36. A(C 8,C 7,H 15) 119.95 0.000002 -0.00 119.95 + 37. A(C 6,C 7,H 15) 119.71 -0.000011 0.01 119.72 + 38. A(C 6,C 7,C 8) 120.34 0.000009 -0.01 120.33 + 39. A(C 9,C 8,H 16) 120.20 0.000027 -0.01 120.19 + 40. A(C 7,C 8,H 16) 120.09 0.000007 0.00 120.09 + 41. A(C 7,C 8,C 9) 119.71 -0.000033 0.01 119.72 + 42. A(C 10,C 9,H 17) 119.89 -0.000027 0.01 119.90 + 43. A(C 8,C 9,H 17) 120.16 0.000015 -0.01 120.16 + 44. A(C 8,C 9,C 10) 119.95 0.000012 -0.00 119.94 + 45. A(C 9,C 10,H 18) 120.01 -0.000008 0.01 120.02 + 46. A(C 5,C 10,H 18) 118.88 -0.000008 -0.00 118.88 + 47. A(C 5,C 10,C 9) 121.11 0.000016 -0.00 121.10 + 48. D(C 3,C 1,O 0,H 11) -179.87 0.000030 -0.10 -179.97 + 49. D(O 2,C 1,O 0,H 11) 0.11 0.000023 -0.09 0.02 + 50. D(C 4,C 3,C 1,O 2) -179.64 0.000034 -0.25 -179.89 + 51. D(C 4,C 3,C 1,O 0) 0.34 0.000026 -0.24 0.10 + 52. D(H 12,C 3,C 1,O 0) -179.83 -0.000002 -0.12 -179.95 + 53. D(H 12,C 3,C 1,O 2) 0.19 0.000006 -0.13 0.06 + 54. D(C 5,C 4,C 3,C 1) 179.88 -0.000033 0.11 179.99 + 55. D(H 13,C 4,C 3,C 1) -0.12 -0.000035 0.11 -0.00 + 56. D(H 13,C 4,C 3,H 12) -179.94 -0.000005 -0.01 -179.95 + 57. D(C 5,C 4,C 3,H 12) 0.06 -0.000003 -0.02 0.04 + 58. D(C 10,C 5,C 4,H 13) 0.23 0.000005 -0.03 0.21 + 59. D(C 6,C 5,C 4,H 13) -179.76 0.000003 -0.02 -179.78 + 60. D(C 6,C 5,C 4,C 3) 0.24 0.000001 -0.01 0.23 + 61. D(C 10,C 5,C 4,C 3) -179.76 0.000003 -0.02 -179.78 + 62. D(C 7,C 6,C 5,C 4) 180.00 0.000000 0.00 180.00 + 63. D(H 14,C 6,C 5,C 10) -179.98 -0.000002 0.01 -179.98 + 64. D(H 14,C 6,C 5,C 4) 0.01 -0.000001 0.00 0.01 + 65. D(C 7,C 6,C 5,C 10) 0.00 -0.000002 0.01 0.01 + 66. D(H 15,C 7,C 6,H 14) -0.01 0.000002 -0.01 -0.01 + 67. D(H 15,C 7,C 6,C 5) -179.99 0.000001 -0.00 -180.00 + 68. D(C 8,C 7,C 6,H 14) 179.99 0.000002 -0.01 179.98 + 69. D(C 8,C 7,C 6,C 5) 0.00 0.000001 -0.00 -0.00 + 70. D(H 16,C 8,C 7,H 15) -0.00 -0.000000 0.00 -0.00 + 71. D(H 16,C 8,C 7,C 6) 180.00 -0.000001 0.00 180.00 + 72. D(C 9,C 8,C 7,H 15) 180.00 0.000000 -0.00 180.00 + 73. D(C 9,C 8,C 7,C 6) -0.00 -0.000000 0.00 -0.00 + 74. D(H 17,C 9,C 8,H 16) 0.00 -0.000000 0.00 0.00 + 75. D(H 17,C 9,C 8,C 7) -180.00 -0.000001 0.00 -180.00 + 76. D(C 10,C 9,C 8,H 16) 179.99 -0.000001 0.00 179.99 + 77. D(C 10,C 9,C 8,C 7) -0.01 -0.000001 0.00 -0.00 + 78. D(C 9,C 10,C 5,C 4) 179.99 -0.000001 0.00 180.00 + 79. D(H 18,C 10,C 9,H 17) -0.00 -0.000000 0.00 -0.00 + 80. D(H 18,C 10,C 9,C 8) -180.00 -0.000000 0.00 -180.00 + 81. D(C 5,C 10,C 9,H 17) -179.99 0.000001 -0.00 -180.00 + 82. D(C 5,C 10,C 9,C 8) 0.02 0.000001 -0.00 0.01 + 83. D(H 18,C 10,C 5,C 6) 180.00 0.000001 -0.00 179.99 + 84. D(H 18,C 10,C 5,C 4) 0.00 -0.000000 -0.00 0.00 + 85. D(C 9,C 10,C 5,C 6) -0.01 0.000000 -0.00 -0.01 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.871 %) +Internal coordinates : 0.000 s ( 0.920 %) +B/P matrices and projection : 0.001 s (35.866 %) +Hessian update/contruction : 0.000 s (11.762 %) +Making the step : 0.001 s (30.881 %) +Converting the step to Cartesian: 0.000 s ( 2.517 %) +Storing new data : 0.000 s ( 1.162 %) +Checking convergence : 0.000 s ( 1.355 %) +Final printing : 0.000 s (14.666 %) +Total time : 0.002 s + +Time for energy+gradient : 4.605 s +Time for complete geometry iter : 5.126 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 10 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 3.831727 0.471382 0.491721 + C 3.409336 -0.635482 -0.186232 + O 4.190664 -1.462133 -0.632505 + C 1.943102 -0.724602 -0.319468 + C 1.076800 0.196896 0.175678 + C -0.383302 0.177715 0.083659 + C -1.103222 -0.858421 -0.561241 + C -2.499306 -0.828171 -0.620783 + C -3.212335 0.235918 -0.038795 + C -2.515951 1.270829 0.604127 + C -1.116983 1.240334 0.663830 + H 4.809739 0.398877 0.501966 + H 1.607262 -1.618617 -0.865668 + H 1.510769 1.060013 0.708119 + H -0.559280 -1.696975 -1.020567 + H -3.041667 -1.641854 -1.125901 + H -4.311657 0.255766 -0.087980 + H -3.066519 2.106621 1.061855 + H -0.569176 2.051902 1.168186 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 7.240915 0.890783 0.929217 + 1 C 6.0000 0 12.011 6.442711 -1.200886 -0.351927 + 2 O 8.0000 0 15.999 7.919207 -2.763031 -1.195261 + 3 C 6.0000 0 12.011 3.671932 -1.369299 -0.603707 + 4 C 6.0000 0 12.011 2.034858 0.372080 0.331983 + 5 C 6.0000 0 12.011 -0.724335 0.335832 0.158093 + 6 C 6.0000 0 12.011 -2.084787 -1.622180 -1.060592 + 7 C 6.0000 0 12.011 -4.723005 -1.565016 -1.173109 + 8 C 6.0000 0 12.011 -6.070433 0.445821 -0.073312 + 9 C 6.0000 0 12.011 -4.754458 2.401518 1.141634 + 10 C 6.0000 0 12.011 -2.110792 2.343892 1.254457 + 11 H 1.0000 0 1.008 9.089089 0.753767 0.948578 + 12 H 1.0000 0 1.008 3.037284 -3.058743 -1.635875 + 13 H 1.0000 0 1.008 2.854939 2.003134 1.338151 + 14 H 1.0000 0 1.008 -1.056886 -3.206818 -1.928593 + 15 H 1.0000 0 1.008 -5.747917 -3.102654 -2.127645 + 16 H 1.0000 0 1.008 -8.147850 0.483327 -0.166258 + 17 H 1.0000 0 1.008 -5.794880 3.980937 2.006615 + 18 H 1.0000 0 1.008 -1.075587 3.877534 2.207551 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.364983780616 0.00000000 0.00000000 + O 2 1 0 1.221877887318 122.14975668 0.00000000 + C 2 1 3 1.474969273136 113.67050624 180.00859399 + C 4 2 1 1.358236926661 124.06356549 0.10449776 + C 5 4 2 1.463124457677 127.20540265 179.98643101 + C 6 5 4 1.416953413201 123.04087907 0.22780602 + C 7 6 5 1.397681276394 120.73435052 179.99719089 + C 8 7 6 1.406913346044 120.32946115 0.00000000 + C 9 8 7 1.403331043631 119.72175474 0.00000000 + C 10 9 8 1.400573165580 119.94316234 0.00000000 + H 1 2 3 0.980749176964 104.70391506 0.00000000 + H 4 2 1 1.100175613710 113.41568999 180.05318967 + H 5 4 2 1.103083145013 117.12275696 0.00000000 + H 7 6 5 1.100012075191 119.75190799 0.00000000 + H 8 7 6 1.100626940412 119.71999075 180.00276582 + H 9 8 7 1.100600367123 120.09051301 180.00103748 + H 10 9 8 1.100540596874 120.15588421 180.00413773 + H 11 10 9 1.101412606249 120.01817874 180.00450368 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.579445522609 0.00000000 0.00000000 + O 2 1 0 2.309014576125 122.14975668 0.00000000 + C 2 1 3 2.787287982177 113.67050624 180.00859399 + C 4 2 1 2.566695816368 124.06356549 0.10449776 + C 5 4 2 2.764904524852 127.20540265 179.98643101 + C 6 5 4 2.677653895475 123.04087907 0.22780602 + C 7 6 5 2.641234834894 120.73435052 179.99719089 + C 8 7 6 2.658680918182 120.32946115 0.00000000 + C 9 8 7 2.651911347693 119.72175474 0.00000000 + C 10 9 8 2.646699713466 119.94316234 0.00000000 + H 1 2 3 1.853347350532 104.70391506 0.00000000 + H 4 2 1 2.079030609130 113.41568999 180.05318967 + H 5 4 2 2.084525047019 117.12275696 0.00000000 + H 7 6 5 2.078721566117 119.75190799 0.00000000 + H 8 7 6 2.079883492995 119.71999075 180.00276582 + H 9 8 7 2.079833276756 120.09051301 180.00103748 + H 10 9 8 2.079720327355 120.15588421 180.00413773 + H 11 10 9 2.081368186259 120.01817874 180.00450368 + + + + ************************************************************ + * 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 ... 19 +Number of basis functions ... 194 +Number of shells ... 90 +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 ... 627 + # of shells in Aux-J ... 205 + 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 = 90 + => 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 ... 4095 +Shell pairs after pre-screening ... 3476 +Total number of primitive shell pairs ... 15045 +Primitive shell pairs kept ... 9016 + la=0 lb=0: 1049 shell pairs + la=1 lb=0: 1271 shell pairs + la=1 lb=1: 403 shell pairs + la=2 lb=0: 436 shell pairs + la=2 lb=1: 268 shell pairs + la=2 lb=2: 49 shell pairs + +Checking whether 4 symmetric matrices of dimension 194 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.12 + MB left = 4087.88 + MB needed = 0.58 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 525.776896776513 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.170e-04 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 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 ... 92039 +Total number of batches ... 1448 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4844 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.5 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 24.4 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: 10.9 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 -497.2721326991821797 0.00e+00 1.52e-04 1.29e-03 1.62e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 2 -497.2721448838850620 -1.22e-05 5.32e-05 4.61e-04 1.46e-04 0.1 + 3 -497.2721457834883267 -9.00e-07 1.63e-05 1.63e-04 3.25e-05 0.1 + 4 -497.2721456951941263 8.83e-08 1.24e-05 1.54e-04 9.03e-05 0.1 + 5 -497.2721458022107299 -1.07e-07 6.72e-06 5.07e-05 1.61e-05 0.1 + 6 -497.2721457899589268 1.23e-08 4.75e-06 3.78e-05 1.98e-05 0.1 + 7 -497.2721458080703769 -1.81e-08 2.56e-06 2.13e-05 6.61e-06 0.1 + 8 -497.2721458032306145 4.84e-09 1.71e-06 1.71e-05 8.09e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -497.27214580744544 Eh -13531.46301 eV + +Components: +Nuclear Repulsion : 525.77689677651290 Eh 14307.11672 eV +Electronic Energy : -1023.04904258395834 Eh -27838.57973 eV +One Electron Energy: -1717.18575041962595 Eh -46726.99982 eV +Two Electron Energy: 694.13670783566761 Eh 18888.42009 eV + +Virial components: +Potential Energy : -989.68591473217248 Eh -26930.72287 eV +Kinetic Energy : 492.41376892472704 Eh 13399.25986 eV +Virial Ratio : 2.00986645213705 + +DFT components: +N(Alpha) : 39.000010507501 electrons +N(Beta) : 39.000010507501 electrons +N(Total) : 78.000021015003 electrons +E(X) : -65.609770146579 Eh +E(C) : -2.606336675863 Eh +E(XC) : -68.216106822443 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.8398e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.7054e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.7101e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.9498e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 8.0860e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.2692e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.4 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 11.5 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.019723545 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -497.291869351980 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.4 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : 0.000236153 0.000120398 0.000084363 + 2 C : 0.000275982 -0.000050513 -0.000014607 + 3 O : 0.000213571 -0.000145873 -0.000074508 + 4 C : 0.000278516 -0.000129306 -0.000060906 + 5 C : 0.000189575 0.000075902 0.000055245 + 6 C : -0.000024458 0.000049453 0.000027821 + 7 C : -0.000137892 -0.000226430 -0.000139564 + 8 C : -0.000290052 -0.000209539 -0.000138307 + 9 C : -0.000331875 0.000010417 -0.000012261 + 10 C : -0.000258880 0.000229284 0.000119595 + 11 C : -0.000081390 0.000285236 0.000162273 + 12 H : 0.000054812 0.000003874 0.000005319 + 13 H : 0.000070586 -0.000077133 -0.000041738 + 14 H : 0.000068694 0.000054593 0.000036034 + 15 H : -0.000025155 -0.000113637 -0.000067591 + 16 H : -0.000069113 -0.000081519 -0.000051419 + 17 H : -0.000108953 0.000002323 -0.000004675 + 18 H : -0.000064838 0.000084211 0.000045587 + 19 H : 0.000004717 0.000118259 0.000069340 + +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 ... 0.0010353017 +RMS gradient ... 0.0001371291 +MAX gradient ... 0.0003318746 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.000020519 0.000073959 0.000055039 + 2 C : -0.000107227 -0.000010690 -0.000002727 + 3 O : 0.000054064 -0.000017701 -0.000017471 + 4 C : 0.000012276 -0.000010629 -0.000002107 + 5 C : 0.000061546 -0.000002392 -0.000009405 + 6 C : -0.000031664 0.000003559 -0.000004025 + 7 C : 0.000005885 0.000009832 0.000008807 + 8 C : -0.000012305 -0.000006257 -0.000006428 + 9 C : 0.000006382 -0.000015574 -0.000010290 + 10 C : -0.000008605 0.000008873 0.000003470 + 11 C : -0.000006197 0.000000448 -0.000002333 + 12 H : 0.000003348 -0.000038649 -0.000027819 + 13 H : 0.000003140 -0.000010640 0.000001998 + 14 H : -0.000022497 0.000005916 0.000008391 + 15 H : 0.000008709 0.000001538 0.000002087 + 16 H : 0.000000203 0.000000370 0.000000590 + 17 H : -0.000000824 0.000005554 0.000002330 + 18 H : 0.000007324 0.000004117 0.000000230 + 19 H : 0.000005922 -0.000001636 -0.000000338 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000226121 -0.0000642186 -0.0000388546 + +Norm of the Cartesian gradient ... 0.0001831599 +RMS gradient ... 0.0000242601 +MAX gradient ... 0.0001072271 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.567 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.031 sec ( 5.5%) +RI-J Coulomb gradient .... 0.144 sec ( 25.3%) +XC gradient .... 0.358 sec ( 63.2%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 30.7 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 .... 19 +Number of internal coordinates .... 85 +Current Energy .... -497.291869352 Eh +Current gradient norm .... 0.000183160 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999997902 +Lowest eigenvalues of augmented Hessian: + -0.000000104 0.006200038 0.016167754 0.020550111 0.025155527 +Length of the computed step .... 0.002048587 +The final length of the internal step .... 0.002048587 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0002222005 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0004909762 RMS(Int)= 0.6814544507 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000052 +Previously predicted energy change .... -0.000000319 +Actually observed energy change .... -0.000000371 +Ratio of predicted to observed change .... 1.162945091 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000003705 0.0000050000 YES + RMS gradient 0.0000167996 0.0001000000 YES + MAX gradient 0.0000874230 0.0003000000 YES + RMS step 0.0002222005 0.0020000000 YES + MAX step 0.0011287400 0.0040000000 YES + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0001 Max(Angles) 0.02 + Max(Dihed) 0.06 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,O 0) 1.3650 0.000050 -0.0000 1.3650 + 2. B(O 2,C 1) 1.2219 0.000053 -0.0000 1.2219 + 3. B(C 3,C 1) 1.4750 -0.000028 0.0001 1.4750 + 4. B(C 4,C 3) 1.3582 -0.000002 0.0000 1.3583 + 5. B(C 5,C 4) 1.4631 0.000025 -0.0000 1.4631 + 6. B(C 6,C 5) 1.4170 -0.000012 0.0000 1.4170 + 7. B(C 7,C 6) 1.3977 0.000009 -0.0000 1.3977 + 8. B(C 8,C 7) 1.4069 0.000001 -0.0000 1.4069 + 9. B(C 9,C 8) 1.4033 0.000013 -0.0000 1.4033 + 10. B(C 10,C 9) 1.4006 -0.000001 0.0000 1.4006 + 11. B(C 10,C 5) 1.4156 -0.000005 0.0000 1.4157 + 12. B(H 11,O 0) 0.9807 0.000006 -0.0000 0.9807 + 13. B(H 12,C 3) 1.1002 0.000007 -0.0000 1.1002 + 14. B(H 13,C 4) 1.1031 -0.000000 -0.0000 1.1031 + 15. B(H 14,C 6) 1.1000 0.000002 -0.0000 1.1000 + 16. B(H 15,C 7) 1.1006 -0.000001 -0.0000 1.1006 + 17. B(H 16,C 8) 1.1006 0.000001 -0.0000 1.1006 + 18. B(H 17,C 9) 1.1005 -0.000000 -0.0000 1.1005 + 19. B(H 18,C 10) 1.1014 0.000002 -0.0000 1.1014 + 20. A(C 1,O 0,H 11) 104.70 -0.000087 0.02 104.73 + 21. A(O 0,C 1,O 2) 122.15 -0.000057 0.01 122.16 + 22. A(O 0,C 1,C 3) 113.67 0.000054 -0.01 113.66 + 23. A(O 2,C 1,C 3) 124.18 0.000003 -0.00 124.18 + 24. A(C 1,C 3,H 12) 113.42 -0.000010 0.00 113.42 + 25. A(C 4,C 3,H 12) 122.52 0.000002 0.00 122.52 + 26. A(C 1,C 3,C 4) 124.06 0.000007 -0.00 124.06 + 27. A(C 3,C 4,C 5) 127.21 -0.000014 0.00 127.21 + 28. A(C 3,C 4,H 13) 117.12 0.000032 -0.01 117.12 + 29. A(C 5,C 4,H 13) 115.67 -0.000018 0.00 115.68 + 30. A(C 4,C 5,C 10) 118.79 0.000006 -0.00 118.79 + 31. A(C 4,C 5,C 6) 123.04 -0.000010 0.00 123.04 + 32. A(C 6,C 5,C 10) 118.17 0.000005 -0.00 118.17 + 33. A(C 5,C 6,C 7) 120.73 0.000005 -0.00 120.73 + 34. A(C 7,C 6,H 14) 119.51 0.000007 -0.00 119.51 + 35. A(C 5,C 6,H 14) 119.75 -0.000012 0.00 119.75 + 36. A(C 8,C 7,H 15) 119.95 0.000004 -0.00 119.95 + 37. A(C 6,C 7,H 15) 119.72 0.000005 0.00 119.72 + 38. A(C 6,C 7,C 8) 120.33 -0.000009 0.00 120.33 + 39. A(C 9,C 8,H 16) 120.19 -0.000008 -0.00 120.19 + 40. A(C 7,C 8,H 16) 120.09 0.000004 -0.00 120.09 + 41. A(C 7,C 8,C 9) 119.72 0.000004 0.00 119.72 + 42. A(C 10,C 9,H 17) 119.90 -0.000006 0.00 119.90 + 43. A(C 8,C 9,H 17) 120.16 0.000011 -0.00 120.15 + 44. A(C 8,C 9,C 10) 119.94 -0.000004 -0.00 119.94 + 45. A(C 9,C 10,H 18) 120.02 0.000006 -0.00 120.02 + 46. A(C 5,C 10,H 18) 118.88 -0.000006 0.00 118.88 + 47. A(C 5,C 10,C 9) 121.10 -0.000000 -0.00 121.10 + 48. D(C 3,C 1,O 0,H 11) -179.97 0.000009 -0.03 -180.00 + 49. D(O 2,C 1,O 0,H 11) 0.02 0.000001 -0.02 0.00 + 50. D(C 4,C 3,C 1,O 2) -179.89 0.000012 -0.06 -179.95 + 51. D(C 4,C 3,C 1,O 0) 0.10 0.000005 -0.06 0.05 + 52. D(H 12,C 3,C 1,O 0) -179.95 0.000001 -0.03 -179.98 + 53. D(H 12,C 3,C 1,O 2) 0.06 0.000008 -0.04 0.02 + 54. D(C 5,C 4,C 3,C 1) 179.99 -0.000006 0.03 180.01 + 55. D(H 13,C 4,C 3,C 1) -0.00 -0.000006 0.03 0.02 + 56. D(H 13,C 4,C 3,H 12) -179.95 -0.000001 -0.00 -179.95 + 57. D(C 5,C 4,C 3,H 12) 0.04 -0.000002 -0.00 0.04 + 58. D(C 10,C 5,C 4,H 13) 0.21 0.000002 -0.01 0.20 + 59. D(C 6,C 5,C 4,H 13) -179.78 0.000001 -0.01 -179.79 + 60. D(C 6,C 5,C 4,C 3) 0.23 0.000002 -0.01 0.22 + 61. D(C 10,C 5,C 4,C 3) -179.78 0.000002 -0.01 -179.79 + 62. D(C 7,C 6,C 5,C 4) 180.00 0.000001 -0.00 180.00 + 63. D(H 14,C 6,C 5,C 10) -179.98 0.000000 0.00 -179.98 + 64. D(H 14,C 6,C 5,C 4) 0.01 0.000001 -0.00 0.01 + 65. D(C 7,C 6,C 5,C 10) 0.01 0.000000 -0.00 0.01 + 66. D(H 15,C 7,C 6,H 14) -0.01 0.000000 -0.00 -0.01 + 67. D(H 15,C 7,C 6,C 5) -180.00 0.000000 -0.00 -180.00 + 68. D(C 8,C 7,C 6,H 14) 179.98 0.000000 -0.00 179.98 + 69. D(C 8,C 7,C 6,C 5) -0.00 -0.000000 -0.00 -0.00 + 70. D(H 16,C 8,C 7,H 15) -0.00 -0.000000 0.00 -0.00 + 71. D(H 16,C 8,C 7,C 6) -180.00 0.000000 -0.00 -180.00 + 72. D(C 9,C 8,C 7,H 15) 180.00 -0.000000 0.00 180.00 + 73. D(C 9,C 8,C 7,C 6) -0.00 -0.000000 0.00 -0.00 + 74. D(H 17,C 9,C 8,H 16) 0.00 -0.000000 0.00 0.00 + 75. D(H 17,C 9,C 8,C 7) -180.00 -0.000000 0.00 -180.00 + 76. D(C 10,C 9,C 8,H 16) 179.99 -0.000000 0.00 179.99 + 77. D(C 10,C 9,C 8,C 7) -0.00 -0.000000 0.00 -0.00 + 78. D(C 9,C 10,C 5,C 4) 180.00 -0.000001 0.00 180.00 + 79. D(H 18,C 10,C 9,H 17) -0.00 0.000000 -0.00 -0.01 + 80. D(H 18,C 10,C 9,C 8) -180.00 0.000000 -0.00 -180.00 + 81. D(C 5,C 10,C 9,H 17) -180.00 0.000001 -0.00 -180.00 + 82. D(C 5,C 10,C 9,C 8) 0.01 0.000000 -0.00 0.01 + 83. D(H 18,C 10,C 5,C 6) 179.99 -0.000000 0.00 179.99 + 84. D(H 18,C 10,C 5,C 4) 0.00 -0.000001 0.00 0.01 + 85. D(C 9,C 10,C 5,C 6) -0.01 -0.000001 0.00 -0.01 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.094 %) +Internal coordinates : 0.000 s ( 1.129 %) +B/P matrices and projection : 0.001 s (45.041 %) +Hessian update/contruction : 0.000 s (13.064 %) +Making the step : 0.001 s (30.164 %) +Converting the step to Cartesian: 0.000 s ( 1.334 %) +Storing new data : 0.000 s ( 0.616 %) +Checking convergence : 0.000 s ( 0.821 %) +Final printing : 0.000 s ( 6.737 %) +Total time : 0.003 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 10 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 3.831538 0.471754 0.491151 + C 3.409389 -0.635586 -0.186110 + O 4.190706 -1.462759 -0.631366 + C 1.943132 -0.724596 -0.319813 + C 1.076805 0.196920 0.175338 + C -0.383266 0.177722 0.083464 + C -1.103273 -0.858370 -0.561458 + C -2.499357 -0.828116 -0.620812 + C -3.212312 0.235907 -0.038617 + C -2.515879 1.270760 0.604327 + C -1.116894 1.240289 0.663839 + H 4.809533 0.399303 0.502442 + H 1.607338 -1.618686 -0.865903 + H 1.510874 1.060058 0.707656 + H -0.559402 -1.696886 -1.020930 + H -3.041787 -1.641738 -1.125952 + H -4.311640 0.255736 -0.087669 + H -3.066449 2.106465 1.062208 + H -0.569054 2.051823 1.168206 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 7.240558 0.891485 0.928141 + 1 C 6.0000 0 12.011 6.442811 -1.201083 -0.351697 + 2 O 8.0000 0 15.999 7.919287 -2.764215 -1.193108 + 3 C 6.0000 0 12.011 3.671988 -1.369287 -0.604359 + 4 C 6.0000 0 12.011 2.034866 0.372124 0.331341 + 5 C 6.0000 0 12.011 -0.724268 0.335845 0.157723 + 6 C 6.0000 0 12.011 -2.084885 -1.622083 -1.061002 + 7 C 6.0000 0 12.011 -4.723100 -1.564913 -1.173165 + 8 C 6.0000 0 12.011 -6.070391 0.445799 -0.072975 + 9 C 6.0000 0 12.011 -4.754322 2.401389 1.142012 + 10 C 6.0000 0 12.011 -2.110624 2.343806 1.254474 + 11 H 1.0000 0 1.008 9.088700 0.754573 0.949477 + 12 H 1.0000 0 1.008 3.037430 -3.058873 -1.636319 + 13 H 1.0000 0 1.008 2.855138 2.003219 1.337276 + 14 H 1.0000 0 1.008 -1.057117 -3.206651 -1.929278 + 15 H 1.0000 0 1.008 -5.748144 -3.102436 -2.127741 + 16 H 1.0000 0 1.008 -8.147819 0.483272 -0.165670 + 17 H 1.0000 0 1.008 -5.794750 3.980642 2.007282 + 18 H 1.0000 0 1.008 -1.075356 3.877384 2.207589 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.364951948924 0.00000000 0.00000000 + O 2 1 0 1.221853513058 122.15809856 0.00000000 + C 2 1 3 1.475027923941 113.66385803 180.00165134 + C 4 2 1 1.358266840910 124.05861811 0.04707966 + C 5 4 2 1.463084174282 127.20800901 180.01427955 + C 6 5 4 1.416975558366 123.04231802 0.21866089 + C 7 6 5 1.397672222459 120.73399668 179.99575621 + C 8 7 6 1.406911897053 120.32957965 0.00000000 + C 9 8 7 1.403323922855 119.72305412 0.00000000 + C 10 9 8 1.400581484522 119.94261424 0.00000000 + H 1 2 3 0.980739423612 104.72577681 0.00000000 + H 4 2 1 1.100167550976 113.41822034 180.02273994 + H 5 4 2 1.103080304248 117.11692837 0.02387216 + H 7 6 5 1.100009373261 119.75278648 0.00000000 + H 8 7 6 1.100626190161 119.72028983 180.00190313 + H 9 8 7 1.100600047332 120.08931356 180.00092470 + H 10 9 8 1.100538754239 120.15355574 180.00491175 + H 11 10 9 1.101409312277 120.01719368 180.00388277 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.579385369429 0.00000000 0.00000000 + O 2 1 0 2.308968515449 122.15809856 0.00000000 + C 2 1 3 2.787398816134 113.66385803 180.00165134 + C 4 2 1 2.566752346107 124.05861811 0.04707966 + C 5 4 2 2.764828400267 127.20800901 180.01427955 + C 6 5 4 2.677695743773 123.04231802 0.21866089 + C 7 6 5 2.641217725437 120.73399668 179.99575621 + C 8 7 6 2.658678179986 120.32957965 0.00000000 + C 9 8 7 2.651897891376 119.72305412 0.00000000 + C 10 9 8 2.646715433988 119.94261424 0.00000000 + H 1 2 3 1.853328919367 104.72577681 0.00000000 + H 4 2 1 2.079015372772 113.41822034 180.02273994 + H 5 4 2 2.084519678752 117.11692837 0.02387216 + H 7 6 5 2.078716460210 119.75278648 0.00000000 + H 8 7 6 2.079882075226 119.72028983 180.00190313 + H 9 8 7 2.079832672438 120.08931356 180.00092470 + H 10 9 8 2.079716845278 120.15355574 180.00491175 + H 11 10 9 2.081361961554 120.01719368 180.00388277 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2O basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9C basis set group => 2 +Atom 10C basis set group => 2 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2O basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9C basis set group => 2 +Atom 10C basis set group => 2 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 + + + ************************************************************ + * 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 ... 19 +Number of basis functions ... 194 +Number of shells ... 90 +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 ... 627 + # of shells in Aux-J ... 205 + 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 = 90 + => 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 ... 4095 +Shell pairs after pre-screening ... 3476 +Total number of primitive shell pairs ... 15045 +Primitive shell pairs kept ... 9016 + la=0 lb=0: 1049 shell pairs + la=1 lb=0: 1271 shell pairs + la=1 lb=1: 403 shell pairs + la=2 lb=0: 436 shell pairs + la=2 lb=1: 268 shell pairs + la=2 lb=2: 49 shell pairs + +Checking whether 4 symmetric matrices of dimension 194 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.12 + MB left = 4087.88 + MB needed = 0.58 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 525.777429256097 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.170e-04 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 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 ... 92040 +Total number of batches ... 1448 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4844 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 24.4 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 .... 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 .... 627 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 78 + Basis Dimension Dim .... 194 + Nuclear Repulsion ENuc .... 525.7774292561 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 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 10.9 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 -497.2721448398233406 0.00e+00 4.07e-05 4.42e-04 4.39e-05 0.2 + *** Restarting incremental Fock matrix formation *** + 2 -497.2721458074281600 -9.68e-07 1.46e-05 1.26e-04 3.93e-05 0.1 + 3 -497.2721458774755092 -7.00e-08 6.24e-06 6.68e-05 1.44e-05 0.1 + 4 -497.2721458672430117 1.02e-08 4.53e-06 4.84e-05 2.12e-05 0.1 + 5 -497.2721458834049599 -1.62e-08 3.50e-06 4.76e-05 5.73e-06 0.1 + 6 -497.2721458755471531 7.86e-09 2.46e-06 3.51e-05 1.49e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -497.27214588189577 Eh -13531.46302 eV + +Components: +Nuclear Repulsion : 525.77742925609721 Eh 14307.13121 eV +Electronic Energy : -1023.04957513799297 Eh -27838.59423 eV +One Electron Energy: -1717.18711061935664 Eh -46727.03684 eV +Two Electron Energy: 694.13753548136367 Eh 18888.44261 eV + +Virial components: +Potential Energy : -989.68589787084693 Eh -26930.72241 eV +Kinetic Energy : 492.41375198895111 Eh 13399.25940 eV +Virial Ratio : 2.00986648702097 + +DFT components: +N(Alpha) : 39.000010419596 electrons +N(Beta) : 39.000010419596 electrons +N(Total) : 78.000020839192 electrons +E(X) : -65.609776062386 Eh +E(C) : -2.606336195465 Eh +E(XC) : -68.216112257851 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -7.8578e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.5142e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.4596e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 5.3506e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.4883e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.2385e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.797485 -511.5056 + 1 2.0000 -18.738362 -509.8968 + 2 2.0000 -10.011726 -272.4329 + 3 2.0000 -9.925670 -270.0912 + 4 2.0000 -9.924095 -270.0484 + 5 2.0000 -9.917348 -269.8647 + 6 2.0000 -9.917249 -269.8621 + 7 2.0000 -9.916808 -269.8501 + 8 2.0000 -9.916085 -269.8304 + 9 2.0000 -9.915725 -269.8206 + 10 2.0000 -9.913295 -269.7545 + 11 2.0000 -0.992881 -27.0177 + 12 2.0000 -0.903432 -24.5836 + 13 2.0000 -0.786769 -21.4091 + 14 2.0000 -0.729085 -19.8394 + 15 2.0000 -0.680203 -18.5093 + 16 2.0000 -0.674381 -18.3508 + 17 2.0000 -0.595073 -16.1928 + 18 2.0000 -0.556749 -15.1499 + 19 2.0000 -0.538169 -14.6443 + 20 2.0000 -0.513839 -13.9823 + 21 2.0000 -0.472006 -12.8439 + 22 2.0000 -0.444615 -12.0986 + 23 2.0000 -0.421683 -11.4746 + 24 2.0000 -0.408682 -11.1208 + 25 2.0000 -0.399079 -10.8595 + 26 2.0000 -0.392452 -10.6792 + 27 2.0000 -0.390031 -10.6133 + 28 2.0000 -0.382269 -10.4021 + 29 2.0000 -0.349447 -9.5089 + 30 2.0000 -0.340929 -9.2772 + 31 2.0000 -0.338862 -9.2209 + 32 2.0000 -0.318930 -8.6785 + 33 2.0000 -0.307152 -8.3580 + 34 2.0000 -0.284876 -7.7519 + 35 2.0000 -0.269250 -7.3267 + 36 2.0000 -0.242794 -6.6068 + 37 2.0000 -0.223420 -6.0796 + 38 2.0000 -0.219408 -5.9704 + 39 0.0000 -0.102334 -2.7847 + 40 0.0000 -0.052177 -1.4198 + 41 0.0000 -0.023314 -0.6344 + 42 0.0000 0.029867 0.8127 + 43 0.0000 0.036450 0.9919 + 44 0.0000 0.044947 1.2231 + 45 0.0000 0.047357 1.2886 + 46 0.0000 0.076218 2.0740 + 47 0.0000 0.087626 2.3844 + 48 0.0000 0.104711 2.8493 + 49 0.0000 0.106583 2.9003 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 O : -0.162948 + 1 C : 0.117527 + 2 O : -0.195298 + 3 C : -0.072748 + 4 C : 0.035259 + 5 C : 0.065116 + 6 C : -0.007453 + 7 C : 0.011530 + 8 C : 0.013658 + 9 C : 0.013688 + 10 C : -0.021637 + 11 H : 0.172796 + 12 H : 0.020882 + 13 H : 0.013558 + 14 H : -0.006073 + 15 H : 0.001611 + 16 H : 0.004459 + 17 H : 0.002046 + 18 H : -0.005973 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 O s : 3.693063 s : 3.693063 + pz : 1.673918 p : 4.457171 + px : 1.255712 + py : 1.527542 + dz2 : 0.002247 d : 0.012713 + dxz : 0.000696 + dyz : 0.003223 + dx2y2 : 0.004717 + dxy : 0.001830 + + 1 C s : 3.029206 s : 3.029206 + pz : 0.868630 p : 2.726605 + px : 0.992766 + py : 0.865209 + dz2 : 0.016856 d : 0.126661 + dxz : 0.017061 + dyz : 0.024139 + dx2y2 : 0.041363 + dxy : 0.027243 + + 2 O s : 3.733801 s : 3.733801 + pz : 1.424244 p : 4.444346 + px : 1.566758 + py : 1.453345 + dz2 : 0.002502 d : 0.017151 + dxz : 0.002992 + dyz : 0.003067 + dx2y2 : 0.003588 + dxy : 0.005002 + + 3 C s : 3.248162 s : 3.248162 + pz : 0.987313 p : 2.797357 + px : 0.894714 + py : 0.915330 + dz2 : 0.003125 d : 0.027229 + dxz : 0.004239 + dyz : 0.003955 + dx2y2 : 0.009850 + dxy : 0.006061 + + 4 C s : 3.226991 s : 3.226991 + pz : 0.912243 p : 2.706284 + px : 0.900753 + py : 0.893288 + dz2 : 0.003026 d : 0.031467 + dxz : 0.006998 + dyz : 0.003655 + dx2y2 : 0.009044 + dxy : 0.008743 + + 5 C s : 3.042136 s : 3.042136 + pz : 0.976752 p : 2.853699 + px : 0.917422 + py : 0.959524 + dz2 : 0.005116 d : 0.039049 + dxz : 0.007211 + dyz : 0.005350 + dx2y2 : 0.010986 + dxy : 0.010386 + + 6 C s : 3.221416 s : 3.221416 + pz : 0.951923 p : 2.755263 + px : 0.899735 + py : 0.903605 + dz2 : 0.003138 d : 0.030775 + dxz : 0.006696 + dyz : 0.003485 + dx2y2 : 0.007806 + dxy : 0.009649 + + 7 C s : 3.173575 s : 3.173575 + pz : 0.948926 p : 2.783270 + px : 0.939200 + py : 0.895144 + dz2 : 0.003050 d : 0.031626 + dxz : 0.006712 + dyz : 0.003715 + dx2y2 : 0.008423 + dxy : 0.009726 + + 8 C s : 3.174997 s : 3.174997 + pz : 0.968836 p : 2.779823 + px : 0.846288 + py : 0.964698 + dz2 : 0.004661 d : 0.031522 + dxz : 0.003995 + dyz : 0.005335 + dx2y2 : 0.010066 + dxy : 0.007465 + + 9 C s : 3.172414 s : 3.172414 + pz : 0.954594 p : 2.782421 + px : 0.933218 + py : 0.894609 + dz2 : 0.003305 d : 0.031477 + dxz : 0.006629 + dyz : 0.003609 + dx2y2 : 0.008360 + dxy : 0.009574 + + 10 C s : 3.236264 s : 3.236264 + pz : 0.947155 p : 2.754526 + px : 0.905037 + py : 0.902334 + dz2 : 0.002912 d : 0.030846 + dxz : 0.006768 + dyz : 0.003549 + dx2y2 : 0.007930 + dxy : 0.009687 + + 11 H s : 0.761323 s : 0.761323 + pz : 0.015446 p : 0.065880 + px : 0.036372 + py : 0.014062 + + 12 H s : 0.956461 s : 0.956461 + pz : 0.007095 p : 0.022657 + px : 0.004511 + py : 0.011051 + + 13 H s : 0.963637 s : 0.963637 + pz : 0.006566 p : 0.022805 + px : 0.005924 + py : 0.010315 + + 14 H s : 0.983457 s : 0.983457 + pz : 0.006346 p : 0.022615 + px : 0.006259 + py : 0.010010 + + 15 H s : 0.976005 s : 0.976005 + pz : 0.006685 p : 0.022383 + px : 0.006107 + py : 0.009592 + + 16 H s : 0.973204 s : 0.973204 + pz : 0.004474 p : 0.022338 + px : 0.014082 + py : 0.003782 + + 17 H s : 0.975554 s : 0.975554 + pz : 0.006316 p : 0.022400 + px : 0.006150 + py : 0.009935 + + 18 H s : 0.983521 s : 0.983521 + pz : 0.006743 p : 0.022452 + px : 0.006058 + py : 0.009651 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 O : -0.040533 + 1 C : 0.044628 + 2 O : -0.169278 + 3 C : -0.069143 + 4 C : 0.017166 + 5 C : -0.035171 + 6 C : -0.008042 + 7 C : -0.024909 + 8 C : -0.019316 + 9 C : -0.027450 + 10 C : -0.012355 + 11 H : 0.093009 + 12 H : 0.039075 + 13 H : 0.038756 + 14 H : 0.033814 + 15 H : 0.035678 + 16 H : 0.034957 + 17 H : 0.035535 + 18 H : 0.033580 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 O s : 3.448178 s : 3.448178 + pz : 1.662628 p : 4.566686 + px : 1.340192 + py : 1.563867 + dz2 : 0.004044 d : 0.025669 + dxz : 0.001241 + dyz : 0.006248 + dx2y2 : 0.010604 + dxy : 0.003532 + + 1 C s : 2.850903 s : 2.850903 + pz : 0.873624 p : 2.823547 + px : 1.032827 + py : 0.917096 + dz2 : 0.034266 d : 0.280923 + dxz : 0.034358 + dyz : 0.054952 + dx2y2 : 0.096591 + dxy : 0.060755 + + 2 O s : 3.557311 s : 3.557311 + pz : 1.441525 p : 4.581866 + px : 1.621460 + py : 1.518882 + dz2 : 0.003887 d : 0.030101 + dxz : 0.004951 + dyz : 0.005505 + dx2y2 : 0.005373 + dxy : 0.010385 + + 3 C s : 2.890301 s : 2.890301 + pz : 1.018283 p : 3.099024 + px : 1.030047 + py : 1.050694 + dz2 : 0.007855 d : 0.079818 + dxz : 0.011481 + dyz : 0.010754 + dx2y2 : 0.029703 + dxy : 0.020025 + + 4 C s : 2.878468 s : 2.878468 + pz : 0.948590 p : 3.017820 + px : 1.038524 + py : 1.030706 + dz2 : 0.007570 d : 0.086545 + dxz : 0.016661 + dyz : 0.009781 + dx2y2 : 0.027143 + dxy : 0.025390 + + 5 C s : 2.853640 s : 2.853640 + pz : 0.995112 p : 3.076229 + px : 1.034959 + py : 1.046157 + dz2 : 0.011693 d : 0.105303 + dxz : 0.017415 + dyz : 0.014463 + dx2y2 : 0.031646 + dxy : 0.030085 + + 6 C s : 2.869977 s : 2.869977 + pz : 0.979238 p : 3.053711 + px : 1.054872 + py : 1.019601 + dz2 : 0.007363 d : 0.084354 + dxz : 0.016522 + dyz : 0.009057 + dx2y2 : 0.023938 + dxy : 0.027473 + + 7 C s : 2.870384 s : 2.870384 + pz : 0.983313 p : 3.068272 + px : 1.060438 + py : 1.024521 + dz2 : 0.007248 d : 0.086253 + dxz : 0.016537 + dyz : 0.009529 + dx2y2 : 0.025196 + dxy : 0.027744 + + 8 C s : 2.873448 s : 2.873448 + pz : 0.983003 p : 3.060418 + px : 1.039251 + py : 1.038165 + dz2 : 0.010385 d : 0.085449 + dxz : 0.010145 + dyz : 0.014744 + dx2y2 : 0.027723 + dxy : 0.022452 + + 9 C s : 2.870418 s : 2.870418 + pz : 0.986124 p : 3.070985 + px : 1.059886 + py : 1.024976 + dz2 : 0.007759 d : 0.086047 + dxz : 0.016549 + dyz : 0.009438 + dx2y2 : 0.025094 + dxy : 0.027206 + + 10 C s : 2.873331 s : 2.873331 + pz : 0.979909 p : 3.054447 + px : 1.056278 + py : 1.018261 + dz2 : 0.006963 d : 0.084578 + dxz : 0.016572 + dyz : 0.009074 + dx2y2 : 0.024128 + dxy : 0.027841 + + 11 H s : 0.736192 s : 0.736192 + pz : 0.040235 p : 0.170799 + px : 0.094606 + py : 0.035957 + + 12 H s : 0.892248 s : 0.892248 + pz : 0.021669 p : 0.068677 + px : 0.013739 + py : 0.033269 + + 13 H s : 0.893147 s : 0.893147 + pz : 0.019544 p : 0.068097 + px : 0.017394 + py : 0.031160 + + 14 H s : 0.898521 s : 0.898521 + pz : 0.018504 p : 0.067665 + px : 0.019207 + py : 0.029954 + + 15 H s : 0.898158 s : 0.898158 + pz : 0.019430 p : 0.066164 + px : 0.018243 + py : 0.028491 + + 16 H s : 0.898573 s : 0.898573 + pz : 0.013045 p : 0.066470 + px : 0.041773 + py : 0.011652 + + 17 H s : 0.898223 s : 0.898223 + pz : 0.018303 p : 0.066242 + px : 0.018563 + py : 0.029376 + + 18 H s : 0.899442 s : 0.899442 + pz : 0.019754 p : 0.066978 + px : 0.018416 + py : 0.028808 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.1629 8.0000 -0.1629 2.2798 2.2798 -0.0000 + 1 C 5.8825 6.0000 0.1175 4.3761 4.3761 -0.0000 + 2 O 8.1953 8.0000 -0.1953 2.3042 2.3042 -0.0000 + 3 C 6.0727 6.0000 -0.0727 3.7339 3.7339 -0.0000 + 4 C 5.9647 6.0000 0.0353 3.7833 3.7833 -0.0000 + 5 C 5.9349 6.0000 0.0651 3.8547 3.8547 -0.0000 + 6 C 6.0075 6.0000 -0.0075 3.8369 3.8369 0.0000 + 7 C 5.9885 6.0000 0.0115 3.8464 3.8464 0.0000 + 8 C 5.9863 6.0000 0.0137 3.8314 3.8314 0.0000 + 9 C 5.9863 6.0000 0.0137 3.8331 3.8331 0.0000 + 10 C 6.0216 6.0000 -0.0216 3.8237 3.8237 0.0000 + 11 H 0.8272 1.0000 0.1728 1.0438 1.0438 -0.0000 + 12 H 0.9791 1.0000 0.0209 1.0100 1.0100 -0.0000 + 13 H 0.9864 1.0000 0.0136 1.0153 1.0153 -0.0000 + 14 H 1.0061 1.0000 -0.0061 0.9886 0.9886 0.0000 + 15 H 0.9984 1.0000 0.0016 0.9790 0.9790 0.0000 + 16 H 0.9955 1.0000 0.0045 0.9789 0.9789 0.0000 + 17 H 0.9980 1.0000 0.0020 0.9789 0.9789 0.0000 + 18 H 1.0060 1.0000 -0.0060 0.9872 0.9872 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-C ) : 1.2310 B( 0-O , 11-H ) : 0.9422 B( 1-C , 2-O ) : 2.0581 +B( 1-C , 3-C ) : 1.0234 B( 3-C , 4-C ) : 1.6644 B( 3-C , 12-H ) : 0.9539 +B( 4-C , 5-C ) : 1.0917 B( 4-C , 13-H ) : 0.9544 B( 5-C , 6-C ) : 1.3327 +B( 5-C , 10-C ) : 1.3295 B( 6-C , 7-C ) : 1.4119 B( 6-C , 14-H ) : 0.9700 +B( 7-C , 8-C ) : 1.3580 B( 7-C , 15-H ) : 0.9725 B( 8-C , 9-C ) : 1.3798 +B( 8-C , 16-H ) : 0.9763 B( 9-C , 10-C ) : 1.3781 B( 9-C , 17-H ) : 0.9746 +B( 10-C , 18-H ) : 0.9786 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 1 sec + +Total time .... 1.302 sec +Sum of individual times .... 1.177 sec ( 90.4%) + +SCF preparation .... 0.394 sec ( 30.2%) +Fock matrix formation .... 0.680 sec ( 52.2%) + Startup .... 0.002 sec ( 0.3% of F) + Split-RI-J .... 0.274 sec ( 40.3% of F) + XC integration .... 0.479 sec ( 70.4% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.167 sec ( 34.9% of XC) + Density eval. .... 0.088 sec ( 18.3% of XC) + XC-Functional eval. .... 0.027 sec ( 5.7% of XC) + XC-Potential eval. .... 0.101 sec ( 21.1% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.010 sec ( 0.7%) +Total Energy calculation .... 0.005 sec ( 0.4%) +Population analysis .... 0.025 sec ( 1.9%) +Orbital Transformation .... 0.007 sec ( 0.5%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.009 sec ( 0.7%) +SOSCF solution .... 0.048 sec ( 3.6%) +Finished LeanSCF after 1.3 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 11.6 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.019723545 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -497.291869427062 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca.gbw +Number of atoms ... 19 +Number of basis functions ... 194 +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 ... 0.916160 -0.178968 -0.054855 + +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 : -497.2721458818957672 Eh +Basis : AO + X Y Z +Electronic contribution: 6.049101314 -0.961384784 -0.232152449 +Nuclear contribution : -6.931150352 1.558391061 0.535686201 + ----------------------------------------- +Total Dipole Moment : -0.882049038 0.597006278 0.303533752 + ----------------------------------------- +Magnitude (a.u.) : 1.107501576 +Magnitude (Debye) : 2.815045290 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.120794 0.015722 0.013911 +Rotational constants in MHz : 3621.313084 471.324500 417.045362 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -0.965563 0.542444 0.001633 +x,y,z [Debye]: -2.454265 1.378784 0.004151 + + + +Dipole moment calculation done in 0.0 sec + +Maximum memory used throughout the entire PROP-calculation: 9.3 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 ... 54.080 sec (= 0.901 min) +Startup calculation ... 11.130 sec (= 0.185 min) 20.6 % +SCF iterations ... 29.357 sec (= 0.489 min) 54.3 % +Property calculations ... 0.619 sec (= 0.010 min) 1.1 % +SCF Gradient evaluation ... 12.937 sec (= 0.216 min) 23.9 % +Geometry relaxation ... 0.037 sec (= 0.001 min) 0.1 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 1 minutes 0 seconds 841 msec diff --git a/Vanilla/Cinnamicacid/orca_sscc.out b/Vanilla/Cinnamicacid/orca_sscc.out new file mode 100644 index 0000000..341b111 --- /dev/null +++ b/Vanilla/Cinnamicacid/orca_sscc.out @@ -0,0 +1,2967 @@ + + ***************** + * 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 Jul 16 11:58:13 2026 + * Host name: algochem-pc1 + * Process ID: 23793 + * Working dir.: /home/kilian/NMRProject/Vanilla/Cinnamicacid + *********************************** + + + +*************************************** +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) +--------------------------------- + O 3.831538 0.471754 0.491151 + C 3.409389 -0.635586 -0.186110 + O 4.190706 -1.462759 -0.631366 + C 1.943132 -0.724596 -0.319813 + C 1.076805 0.196920 0.175338 + C -0.383266 0.177722 0.083464 + C -1.103273 -0.858370 -0.561458 + C -2.499357 -0.828116 -0.620812 + C -3.212312 0.235907 -0.038617 + C -2.515879 1.270760 0.604327 + C -1.116894 1.240289 0.663839 + H 4.809533 0.399303 0.502442 + H 1.607338 -1.618686 -0.865903 + H 1.510874 1.060058 0.707656 + H -0.559402 -1.696886 -1.020930 + H -3.041787 -1.641738 -1.125952 + H -4.311640 0.255736 -0.087669 + H -3.066449 2.106465 1.062208 + H -0.569054 2.051823 1.168206 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 7.240557 0.891486 0.928141 + 1 C 6.0000 0 12.011 6.442811 -1.201083 -0.351697 + 2 O 8.0000 0 15.999 7.919287 -2.764214 -1.193109 + 3 C 6.0000 0 12.011 3.671987 -1.369288 -0.604359 + 4 C 6.0000 0 12.011 2.034867 0.372125 0.331341 + 5 C 6.0000 0 12.011 -0.724268 0.335846 0.157724 + 6 C 6.0000 0 12.011 -2.084884 -1.622084 -1.061002 + 7 C 6.0000 0 12.011 -4.723100 -1.564912 -1.173165 + 8 C 6.0000 0 12.011 -6.070390 0.445800 -0.072976 + 9 C 6.0000 0 12.011 -4.754322 2.401388 1.142013 + 10 C 6.0000 0 12.011 -2.110624 2.343807 1.254474 + 11 H 1.0000 0 1.008 9.088700 0.754573 0.949478 + 12 H 1.0000 0 1.008 3.037429 -3.058873 -1.636320 + 13 H 1.0000 0 1.008 2.855138 2.003219 1.337276 + 14 H 1.0000 0 1.008 -1.057117 -3.206650 -1.929278 + 15 H 1.0000 0 1.008 -5.748144 -3.102435 -2.127741 + 16 H 1.0000 0 1.008 -8.147819 0.483271 -0.165670 + 17 H 1.0000 0 1.008 -5.794749 3.980642 2.007282 + 18 H 1.0000 0 1.008 -1.075356 3.877384 2.207589 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.364952056272 0.00000000 0.00000000 + O 2 1 0 1.221852827453 122.15814113 0.00000000 + C 2 1 3 1.475028427644 113.66383850 180.00172667 + C 4 2 1 1.358266808100 124.05858370 0.04708837 + C 5 4 2 1.463084659246 127.20799731 180.01431643 + C 6 5 4 1.416976040234 123.04226176 0.21860806 + C 7 6 5 1.397672614344 120.73394800 179.99580996 + C 8 7 6 1.406911793461 120.32957553 0.00000000 + C 9 8 7 1.403323427523 119.72308268 0.00000000 + C 10 9 8 1.400581732785 119.94261192 0.00000000 + H 1 2 3 0.980739952335 104.72576778 0.00000000 + H 4 2 1 1.100167635697 113.41823865 180.02270367 + H 5 4 2 1.103080031969 117.11697449 0.02381825 + H 7 6 5 1.100008757093 119.75282197 0.00000000 + H 8 7 6 1.100625950714 119.72029338 180.00188438 + H 9 8 7 1.100600444998 120.08926145 180.00096634 + H 10 9 8 1.100538587277 120.15359724 180.00491277 + H 11 10 9 1.101409174397 120.01719070 180.00389635 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.579385572287 0.00000000 0.00000000 + O 2 1 0 2.308967219843 122.15814113 0.00000000 + C 2 1 3 2.787399767996 113.66383850 180.00172667 + C 4 2 1 2.566752284104 124.05858370 0.04708837 + C 5 4 2 2.764829316716 127.20799731 180.01431643 + C 6 5 4 2.677696654370 123.04226176 0.21860806 + C 7 6 5 2.641218465992 120.73394800 179.99580996 + C 8 7 6 2.658677984225 120.32957553 0.00000000 + C 9 8 7 2.651896955334 119.72308268 0.00000000 + C 10 9 8 2.646715903136 119.94261192 0.00000000 + H 1 2 3 1.853329918509 104.72576778 0.00000000 + H 4 2 1 2.079015532872 113.41823865 180.02270367 + H 5 4 2 2.084519164219 117.11697449 0.02381825 + H 7 6 5 2.078715295821 119.75282197 0.00000000 + H 8 7 6 2.079881622735 119.72029338 180.00188438 + H 9 8 7 2.079833423917 120.08926145 180.00096634 + H 10 9 8 2.079716529766 120.15359724 180.00491277 + H 11 10 9 2.081361700998 120.01719070 180.00389635 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} + Group 2 Type C : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} + Group 3 Type H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2O basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9C basis set group => 2 +Atom 10C basis set group => 2 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2O basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9C basis set group => 2 +Atom 10C basis set group => 2 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +--------------------------------- +AUXILIARY/C BASIS SET INFORMATION +--------------------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2O basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9C basis set group => 2 +Atom 10C basis set group => 2 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +---------------------------------- +AUXILIARY/JK BASIS SET INFORMATION +---------------------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2O basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9C basis set group => 2 +Atom 10C basis set group => 2 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +--------------------------------- +AUXILIARY/X BASIS SET INFORMATION +--------------------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2O basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9C basis set group => 2 +Atom 10C basis set group => 2 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 + + + ************************************************************ + * 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 ... 19 +Number of basis functions ... 1279 +Number of shells ... 395 +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 ... 6559 + # of shells in Aux-J ... 1477 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 6559 + # of shells in Aux-JK ... 1477 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 6559 + # of shells in Aux-C ... 1477 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 395 + => 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 ... 78210 +Shell pairs after pre-screening ... 49195 +Total number of primitive shell pairs ... 149099 +Primitive shell pairs kept ... 73543 + la=0 lb=0: 6816 shell pairs + la=1 lb=0: 11343 shell pairs + la=1 lb=1: 4804 shell pairs + la=2 lb=0: 6949 shell pairs + la=2 lb=1: 5907 shell pairs + la=2 lb=2: 1840 shell pairs + la=3 lb=0: 3491 shell pairs + la=3 lb=1: 2995 shell pairs + la=3 lb=2: 1803 shell pairs + la=3 lb=3: 477 shell pairs + la=4 lb=0: 1046 shell pairs + la=4 lb=1: 859 shell pairs + la=4 lb=2: 544 shell pairs + la=4 lb=3: 276 shell pairs + la=4 lb=4: 45 shell pairs + +Checking whether 4 symmetric matrices of dimension 1279 fit in memory +:Max Core in MB = 4096.00 + MB in use = 68.08 + MB left = 4027.92 + MB needed = 24.98 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 2.0 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 2.0 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 2.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 525.777437709423 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.439e-06 +Time for diagonalization ... 0.175 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.125 sec +Total time needed ... 0.311 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 ... 96548 +Total number of batches ... 1519 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5081 +Grids setup in 0.6 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 8.0 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 149.9 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 .... 6559 + + +General Settings: + Integral files IntName .... orca_sscc + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 78 + Basis Dimension Dim .... 1279 + Nuclear Repulsion ENuc .... 525.7774377094 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 ( 0.4 sec) +Making the grid ... done ( 0.2 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.4 sec) + promolecular density results + # of electrons = 77.996999580 + EX = -64.618080263 + EC = -2.584533983 + EX+EC = -67.202614246 +Transforming the Hamiltonian ... done ( 0.1 sec) +Diagonalizing the Hamiltonian ... done ( 0.2 sec) +Back transforming the eigenvectors ... done ( 0.1 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 1.3 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** +Finished Guess after 2.3 sec +Maximum memory used throughout the entire GUESS-calculation: 123.9 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 -497.5873413621277450 0.00e+00 8.52e-04 4.89e-02 2.83e-01 0.700 6.7 + 2 -497.7218834462354380 -1.35e-01 5.55e-04 1.89e-02 8.33e-02 0.700 6.7 + ***Turning on AO-DIIS*** + 3 -497.7635028339326482 -4.16e-02 2.57e-04 7.06e-03 2.38e-02 0.700 6.0 + 4 -497.7912425396268645 -2.77e-02 4.56e-04 1.54e-02 1.41e-02 0.000 5.6 + 5 -497.8547724867560191 -6.35e-02 1.18e-04 3.06e-03 6.99e-03 0.000 6.6 + 6 -497.8554069709415444 -6.34e-04 5.98e-05 1.80e-03 4.58e-03 0.000 5.7 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 7 -497.8554706166132746 -6.36e-05 2.89e-05 9.19e-04 2.08e-03 6.4 + *** Restarting incremental Fock matrix formation *** + 8 -497.8554801832734711 -9.57e-06 2.62e-05 7.62e-04 1.44e-04 5.4 + 9 -497.8554785325535477 1.65e-06 6.90e-06 1.79e-04 3.16e-04 4.9 + 10 -497.8554814273230704 -2.89e-06 8.13e-06 2.54e-04 1.18e-04 5.1 + 11 -497.8554805786112638 8.49e-07 2.83e-06 7.88e-05 1.72e-04 4.3 + 12 -497.8554817357535285 -1.16e-06 3.07e-06 6.66e-05 5.51e-05 4.8 + 13 -497.8554817550426606 -1.93e-08 1.47e-06 4.97e-05 1.08e-04 4.8 + 14 -497.8554818653429948 -1.10e-07 1.20e-06 3.79e-05 7.66e-06 4.5 + 15 -497.8554815550103285 3.10e-07 7.48e-07 1.77e-05 1.27e-05 4.6 + 16 -497.8554816188473069 -6.38e-08 1.83e-06 5.45e-05 2.81e-06 4.3 + 17 -497.8554817161557366 -9.73e-08 8.77e-07 2.65e-05 5.13e-06 4.5 + 18 -497.8554813032244510 4.13e-07 1.80e-06 5.75e-05 1.31e-06 4.3 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 18 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -497.85548110728553 Eh -13547.33637 eV + +Components: +Nuclear Repulsion : 525.77743770942266 Eh 14307.13144 eV +Electronic Energy : -1023.63291881670818 Eh -27854.46781 eV +One Electron Energy: -1717.84331922266961 Eh -46744.89318 eV +Two Electron Energy: 694.21040040596142 Eh 18890.42537 eV + +Virial components: +Potential Energy : -993.31311561624420 Eh -27029.42403 eV +Kinetic Energy : 495.45763450895862 Eh 13482.08765 eV +Virial Ratio : 2.00483966020769 + +DFT components: +N(Alpha) : 39.000037590254 electrons +N(Beta) : 39.000037590254 electrons +N(Total) : 78.000075180507 electrons +E(X) : -65.720682026519 Eh +E(C) : -2.586933256790 Eh +E(XC) : -68.307615283309 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.1293e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.7529e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.8026e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.0826e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.3078e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 5.7141e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.796487 -511.4784 + 1 2.0000 -18.737207 -509.8653 + 2 2.0000 -10.010266 -272.3932 + 3 2.0000 -9.921866 -269.9877 + 4 2.0000 -9.921513 -269.9781 + 5 2.0000 -9.911962 -269.7182 + 6 2.0000 -9.911609 -269.7086 + 7 2.0000 -9.911398 -269.7029 + 8 2.0000 -9.910176 -269.6696 + 9 2.0000 -9.909792 -269.6591 + 10 2.0000 -9.909576 -269.6533 + 11 2.0000 -1.012240 -27.5445 + 12 2.0000 -0.924735 -25.1633 + 13 2.0000 -0.797960 -21.7136 + 14 2.0000 -0.741195 -20.1690 + 15 2.0000 -0.691696 -18.8220 + 16 2.0000 -0.686013 -18.6674 + 17 2.0000 -0.605839 -16.4857 + 18 2.0000 -0.565824 -15.3968 + 19 2.0000 -0.547659 -14.9026 + 20 2.0000 -0.522628 -14.2214 + 21 2.0000 -0.478352 -13.0166 + 22 2.0000 -0.451041 -12.2734 + 23 2.0000 -0.433100 -11.7852 + 24 2.0000 -0.419335 -11.4107 + 25 2.0000 -0.406867 -11.0714 + 26 2.0000 -0.400872 -10.9083 + 27 2.0000 -0.395391 -10.7591 + 28 2.0000 -0.387020 -10.5314 + 29 2.0000 -0.354922 -9.6579 + 30 2.0000 -0.351219 -9.5572 + 31 2.0000 -0.346152 -9.4193 + 32 2.0000 -0.323554 -8.8044 + 33 2.0000 -0.311620 -8.4796 + 34 2.0000 -0.291313 -7.9270 + 35 2.0000 -0.281403 -7.6574 + 36 2.0000 -0.248213 -6.7542 + 37 2.0000 -0.235426 -6.4063 + 38 2.0000 -0.225716 -6.1421 + 39 0.0000 -0.110965 -3.0195 + 40 0.0000 -0.061633 -1.6771 + 41 0.0000 -0.034610 -0.9418 + 42 0.0000 -0.017205 -0.4682 + 43 0.0000 -0.010628 -0.2892 + 44 0.0000 -0.000714 -0.0194 + 45 0.0000 0.013089 0.3562 + 46 0.0000 0.023360 0.6357 + 47 0.0000 0.025062 0.6820 + 48 0.0000 0.032887 0.8949 + 49 0.0000 0.040893 1.1128 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 O : -0.362923 + 1 C : 0.444321 + 2 O : -0.429992 + 3 C : -0.159125 + 4 C : -0.026458 + 5 C : 0.026964 + 6 C : -0.106916 + 7 C : -0.071181 + 8 C : -0.102953 + 9 C : -0.096582 + 10 C : -0.084290 + 11 H : 0.258699 + 12 H : 0.097514 + 13 H : 0.099691 + 14 H : 0.098833 + 15 H : 0.099902 + 16 H : 0.110876 + 17 H : 0.103088 + 18 H : 0.100531 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 O s : 3.789875 s : 3.789875 + pz : 1.661948 p : 4.535652 + px : 1.342438 + py : 1.531267 + dz2 : 0.006869 d : 0.034669 + dxz : 0.002726 + dyz : 0.007797 + dx2y2 : 0.011422 + dxy : 0.005855 + f0 : 0.000256 f : 0.002528 + f+1 : 0.000289 + f-1 : 0.000618 + f+2 : 0.000372 + f-2 : 0.000371 + f+3 : 0.000389 + f-3 : 0.000233 + g0 : 0.000018 g : 0.000198 + g+1 : 0.000006 + g-1 : 0.000019 + g+2 : 0.000029 + g-2 : 0.000011 + g+3 : 0.000031 + g-3 : 0.000020 + g+4 : 0.000040 + g-4 : 0.000025 + + 1 C s : 2.986302 s : 2.986302 + pz : 0.761629 p : 2.319509 + px : 0.836970 + py : 0.720909 + dz2 : 0.036926 d : 0.228936 + dxz : 0.035992 + dyz : 0.039281 + dx2y2 : 0.080621 + dxy : 0.036117 + f0 : 0.001411 f : 0.019352 + f+1 : 0.001747 + f-1 : 0.002904 + f+2 : 0.003066 + f-2 : 0.002636 + f+3 : 0.002946 + f-3 : 0.004641 + g0 : 0.000139 g : 0.001581 + g+1 : 0.000085 + g-1 : 0.000106 + g+2 : 0.000067 + g-2 : 0.000193 + g+3 : 0.000276 + g-3 : 0.000210 + g+4 : 0.000243 + g-4 : 0.000262 + + 2 O s : 3.894772 s : 3.894772 + pz : 1.444934 p : 4.495618 + px : 1.573001 + py : 1.477682 + dz2 : 0.006339 d : 0.036502 + dxz : 0.006686 + dyz : 0.006307 + dx2y2 : 0.008348 + dxy : 0.008821 + f0 : 0.000142 f : 0.002889 + f+1 : 0.000400 + f-1 : 0.000412 + f+2 : 0.000287 + f-2 : 0.000497 + f+3 : 0.000598 + f-3 : 0.000554 + g0 : 0.000028 g : 0.000211 + g+1 : 0.000008 + g-1 : 0.000010 + g+2 : 0.000001 + g-2 : 0.000048 + g+3 : 0.000025 + g-3 : 0.000029 + g+4 : 0.000025 + g-4 : 0.000037 + + 3 C s : 3.206057 s : 3.206057 + pz : 0.990677 p : 2.853861 + px : 0.872633 + py : 0.990551 + dz2 : 0.011242 d : 0.091073 + dxz : 0.016691 + dyz : 0.012276 + dx2y2 : 0.031606 + dxy : 0.019258 + f0 : 0.000911 f : 0.007659 + f+1 : 0.000785 + f-1 : 0.000729 + f+2 : 0.001335 + f-2 : 0.000887 + f+3 : 0.001260 + f-3 : 0.001752 + g0 : 0.000033 g : 0.000475 + g+1 : 0.000030 + g-1 : 0.000016 + g+2 : 0.000019 + g-2 : 0.000050 + g+3 : 0.000086 + g-3 : 0.000049 + g+4 : 0.000095 + g-4 : 0.000095 + + 4 C s : 3.194056 s : 3.194056 + pz : 0.901073 p : 2.716543 + px : 0.876065 + py : 0.939405 + dz2 : 0.009013 d : 0.107361 + dxz : 0.027524 + dyz : 0.010807 + dx2y2 : 0.027025 + dxy : 0.032993 + f0 : 0.000913 f : 0.008017 + f+1 : 0.000829 + f-1 : 0.000732 + f+2 : 0.001344 + f-2 : 0.000937 + f+3 : 0.001307 + f-3 : 0.001956 + g0 : 0.000031 g : 0.000480 + g+1 : 0.000034 + g-1 : 0.000016 + g+2 : 0.000019 + g-2 : 0.000059 + g+3 : 0.000095 + g-3 : 0.000037 + g+4 : 0.000093 + g-4 : 0.000096 + + 5 C s : 3.180439 s : 3.180439 + pz : 0.916543 p : 2.618473 + px : 0.826480 + py : 0.875450 + dz2 : 0.020341 d : 0.162625 + dxz : 0.031241 + dyz : 0.018195 + dx2y2 : 0.047402 + dxy : 0.045446 + f0 : 0.000903 f : 0.010961 + f+1 : 0.001060 + f-1 : 0.001570 + f+2 : 0.001941 + f-2 : 0.001133 + f+3 : 0.001352 + f-3 : 0.003004 + g0 : 0.000036 g : 0.000537 + g+1 : 0.000037 + g-1 : 0.000021 + g+2 : 0.000023 + g-2 : 0.000072 + g+3 : 0.000099 + g-3 : 0.000049 + g+4 : 0.000100 + g-4 : 0.000099 + + 6 C s : 3.179460 s : 3.179460 + pz : 0.938382 p : 2.809589 + px : 0.915508 + py : 0.955699 + dz2 : 0.011485 d : 0.109032 + dxz : 0.025959 + dyz : 0.009335 + dx2y2 : 0.025713 + dxy : 0.036540 + f0 : 0.001011 f : 0.008344 + f+1 : 0.000734 + f-1 : 0.000998 + f+2 : 0.001596 + f-2 : 0.000807 + f+3 : 0.001063 + f-3 : 0.002135 + g0 : 0.000023 g : 0.000491 + g+1 : 0.000046 + g-1 : 0.000021 + g+2 : 0.000027 + g-2 : 0.000040 + g+3 : 0.000108 + g-3 : 0.000028 + g+4 : 0.000097 + g-4 : 0.000101 + + 7 C s : 3.150261 s : 3.150261 + pz : 0.945543 p : 2.811919 + px : 0.917615 + py : 0.948761 + dz2 : 0.009371 d : 0.100133 + dxz : 0.024037 + dyz : 0.011355 + dx2y2 : 0.021721 + dxy : 0.033649 + f0 : 0.001007 f : 0.008368 + f+1 : 0.000691 + f-1 : 0.001017 + f+2 : 0.001525 + f-2 : 0.000844 + f+3 : 0.001026 + f-3 : 0.002259 + g0 : 0.000028 g : 0.000500 + g+1 : 0.000044 + g-1 : 0.000019 + g+2 : 0.000029 + g-2 : 0.000041 + g+3 : 0.000109 + g-3 : 0.000026 + g+4 : 0.000101 + g-4 : 0.000104 + + 8 C s : 3.190067 s : 3.190067 + pz : 0.920256 p : 2.805376 + px : 0.984810 + py : 0.900311 + dz2 : 0.017839 d : 0.098694 + dxz : 0.010971 + dyz : 0.017254 + dx2y2 : 0.033680 + dxy : 0.018950 + f0 : 0.000521 f : 0.008322 + f+1 : 0.001014 + f-1 : 0.001520 + f+2 : 0.001204 + f-2 : 0.001108 + f+3 : 0.001197 + f-3 : 0.001758 + g0 : 0.000036 g : 0.000493 + g+1 : 0.000016 + g-1 : 0.000022 + g+2 : 0.000025 + g-2 : 0.000075 + g+3 : 0.000089 + g-3 : 0.000047 + g+4 : 0.000106 + g-4 : 0.000077 + + 9 C s : 3.163842 s : 3.163842 + pz : 0.942609 p : 2.823217 + px : 0.931665 + py : 0.948943 + dz2 : 0.010447 d : 0.100672 + dxz : 0.024653 + dyz : 0.010418 + dx2y2 : 0.021031 + dxy : 0.034123 + f0 : 0.000997 f : 0.008352 + f+1 : 0.000706 + f-1 : 0.001059 + f+2 : 0.001581 + f-2 : 0.000802 + f+3 : 0.001034 + f-3 : 0.002172 + g0 : 0.000024 g : 0.000500 + g+1 : 0.000046 + g-1 : 0.000022 + g+2 : 0.000029 + g-2 : 0.000041 + g+3 : 0.000108 + g-3 : 0.000029 + g+4 : 0.000100 + g-4 : 0.000102 + + 10 C s : 3.158316 s : 3.158316 + pz : 0.939263 p : 2.809887 + px : 0.922042 + py : 0.948582 + dz2 : 0.010204 d : 0.107186 + dxz : 0.026239 + dyz : 0.010162 + dx2y2 : 0.023171 + dxy : 0.037410 + f0 : 0.001011 f : 0.008411 + f+1 : 0.000726 + f-1 : 0.000973 + f+2 : 0.001524 + f-2 : 0.000886 + f+3 : 0.001058 + f-3 : 0.002233 + g0 : 0.000027 g : 0.000489 + g+1 : 0.000042 + g-1 : 0.000019 + g+2 : 0.000027 + g-2 : 0.000041 + g+3 : 0.000107 + g-3 : 0.000027 + g+4 : 0.000099 + g-4 : 0.000101 + + 11 H s : 0.650891 s : 0.650891 + pz : 0.031778 p : 0.080861 + px : 0.022528 + py : 0.026555 + dz2 : 0.000510 d : 0.009296 + dxz : 0.003710 + dyz : 0.000294 + dx2y2 : 0.001492 + dxy : 0.003291 + f0 : 0.000035 f : 0.000252 + f+1 : 0.000026 + f-1 : 0.000006 + f+2 : 0.000059 + f-2 : 0.000002 + f+3 : 0.000044 + f-3 : 0.000081 + + 12 H s : 0.851248 s : 0.851248 + pz : 0.016647 p : 0.047158 + px : 0.015077 + py : 0.015433 + dz2 : 0.000964 d : 0.004049 + dxz : 0.000440 + dyz : 0.000751 + dx2y2 : 0.000941 + dxy : 0.000952 + f0 : 0.000001 f : 0.000031 + f+1 : 0.000002 + f-1 : 0.000013 + f+2 : 0.000003 + f-2 : 0.000003 + f+3 : 0.000003 + f-3 : 0.000006 + + 13 H s : 0.850496 s : 0.850496 + pz : 0.014740 p : 0.045686 + px : 0.016542 + py : 0.014404 + dz2 : 0.000858 d : 0.004098 + dxz : 0.000512 + dyz : 0.000676 + dx2y2 : 0.001144 + dxy : 0.000909 + f0 : 0.000000 f : 0.000029 + f+1 : 0.000002 + f-1 : 0.000010 + f+2 : 0.000004 + f-2 : 0.000003 + f+3 : 0.000003 + f-3 : 0.000007 + + 14 H s : 0.850705 s : 0.850705 + pz : 0.016326 p : 0.046531 + px : 0.016006 + py : 0.014199 + dz2 : 0.000705 d : 0.003902 + dxz : 0.000509 + dyz : 0.000746 + dx2y2 : 0.001226 + dxy : 0.000717 + f0 : 0.000000 f : 0.000028 + f+1 : 0.000003 + f-1 : 0.000008 + f+2 : 0.000004 + f-2 : 0.000003 + f+3 : 0.000003 + f-3 : 0.000007 + + 15 H s : 0.853573 s : 0.853573 + pz : 0.016643 p : 0.042775 + px : 0.011760 + py : 0.014372 + dz2 : 0.000764 d : 0.003723 + dxz : 0.000495 + dyz : 0.000684 + dx2y2 : 0.001117 + dxy : 0.000663 + f0 : 0.000000 f : 0.000027 + f+1 : 0.000004 + f-1 : 0.000009 + f+2 : 0.000004 + f-2 : 0.000002 + f+3 : 0.000002 + f-3 : 0.000006 + + 16 H s : 0.843390 s : 0.843390 + pz : 0.016037 p : 0.042016 + px : 0.013104 + py : 0.012875 + dz2 : 0.000197 d : 0.003692 + dxz : 0.001447 + dyz : 0.000052 + dx2y2 : 0.000478 + dxy : 0.001518 + f0 : 0.000005 f : 0.000026 + f+1 : 0.000000 + f-1 : 0.000001 + f+2 : 0.000008 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000011 + + 17 H s : 0.850733 s : 0.850733 + pz : 0.016555 p : 0.042431 + px : 0.011580 + py : 0.014296 + dz2 : 0.000686 d : 0.003721 + dxz : 0.000472 + dyz : 0.000738 + dx2y2 : 0.001155 + dxy : 0.000671 + f0 : 0.000000 f : 0.000027 + f+1 : 0.000003 + f-1 : 0.000008 + f+2 : 0.000004 + f-2 : 0.000002 + f+3 : 0.000002 + f-3 : 0.000007 + + 18 H s : 0.852087 s : 0.852087 + pz : 0.016482 p : 0.043567 + px : 0.013322 + py : 0.013763 + dz2 : 0.000780 d : 0.003787 + dxz : 0.000494 + dyz : 0.000668 + dx2y2 : 0.001171 + dxy : 0.000674 + f0 : 0.000000 f : 0.000028 + f+1 : 0.000004 + f-1 : 0.000009 + f+2 : 0.000004 + f-2 : 0.000002 + f+3 : 0.000002 + f-3 : 0.000006 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 O : 0.581047 + 1 C : -0.598943 + 2 O : 0.226970 + 3 C : 0.111465 + 4 C : 0.124602 + 5 C : -0.093740 + 6 C : 0.122475 + 7 C : 0.098609 + 8 C : 0.101736 + 9 C : 0.096780 + 10 C : 0.117982 + 11 H : -0.328282 + 12 H : -0.082578 + 13 H : -0.073684 + 14 H : -0.080657 + 15 H : -0.081642 + 16 H : -0.082673 + 17 H : -0.082155 + 18 H : -0.077312 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 O s : 3.064896 s : 3.064896 + pz : 1.453198 p : 4.167675 + px : 1.292217 + py : 1.422260 + dz2 : 0.026611 d : 0.168021 + dxz : 0.016816 + dyz : 0.035947 + dx2y2 : 0.052426 + dxy : 0.036221 + f0 : 0.000921 f : 0.017276 + f+1 : 0.001085 + f-1 : 0.002741 + f+2 : 0.003146 + f-2 : 0.002284 + f+3 : 0.003436 + f-3 : 0.003662 + g0 : 0.000094 g : 0.001085 + g+1 : 0.000105 + g-1 : 0.000105 + g+2 : 0.000132 + g-2 : 0.000060 + g+3 : 0.000124 + g-3 : 0.000231 + g+4 : 0.000169 + g-4 : 0.000065 + + 1 C s : 2.613514 s : 2.613514 + pz : 0.754746 p : 2.594837 + px : 0.974476 + py : 0.865615 + dz2 : 0.161871 d : 1.184687 + dxz : 0.176326 + dyz : 0.217689 + dx2y2 : 0.353277 + dxy : 0.275524 + f0 : 0.013164 f : 0.191307 + f+1 : 0.017729 + f-1 : 0.018215 + f+2 : 0.029200 + f-2 : 0.028774 + f+3 : 0.033624 + f-3 : 0.050602 + g0 : 0.002146 g : 0.014598 + g+1 : 0.000976 + g-1 : 0.001314 + g+2 : 0.000658 + g-2 : 0.001627 + g+3 : 0.002026 + g-3 : 0.002369 + g+4 : 0.001457 + g-4 : 0.002025 + + 2 O s : 3.287637 s : 3.287637 + pz : 1.348598 p : 4.326924 + px : 1.525035 + py : 1.453291 + dz2 : 0.018081 d : 0.140046 + dxz : 0.019526 + dyz : 0.025481 + dx2y2 : 0.040189 + dxy : 0.036771 + f0 : 0.001126 f : 0.016812 + f+1 : 0.001580 + f-1 : 0.001743 + f+2 : 0.002100 + f-2 : 0.002898 + f+3 : 0.003223 + f-3 : 0.004142 + g0 : 0.000141 g : 0.001610 + g+1 : 0.000075 + g-1 : 0.000092 + g+2 : 0.000011 + g-2 : 0.000244 + g+3 : 0.000264 + g-3 : 0.000224 + g+4 : 0.000201 + g-4 : 0.000358 + + 3 C s : 2.608898 s : 2.608898 + pz : 0.847739 p : 2.754127 + px : 0.964400 + py : 0.941987 + dz2 : 0.045614 d : 0.476620 + dxz : 0.082116 + dyz : 0.065085 + dx2y2 : 0.161879 + dxy : 0.121927 + f0 : 0.004124 f : 0.046395 + f+1 : 0.005496 + f-1 : 0.001870 + f+2 : 0.007625 + f-2 : 0.004897 + f+3 : 0.009099 + f-3 : 0.013284 + g0 : 0.000316 g : 0.002496 + g+1 : 0.000299 + g-1 : 0.000122 + g+2 : 0.000116 + g-2 : 0.000206 + g+3 : 0.000348 + g-3 : 0.000270 + g+4 : 0.000318 + g-4 : 0.000501 + + 4 C s : 2.601843 s : 2.601843 + pz : 0.794810 p : 2.695374 + px : 0.977291 + py : 0.923274 + dz2 : 0.046378 d : 0.526276 + dxz : 0.114852 + dyz : 0.061048 + dx2y2 : 0.154779 + dxy : 0.149218 + f0 : 0.004195 f : 0.049345 + f+1 : 0.005945 + f-1 : 0.002140 + f+2 : 0.007934 + f-2 : 0.005326 + f+3 : 0.008799 + f-3 : 0.015006 + g0 : 0.000314 g : 0.002561 + g+1 : 0.000354 + g-1 : 0.000111 + g+2 : 0.000099 + g-2 : 0.000268 + g+3 : 0.000364 + g-3 : 0.000217 + g+4 : 0.000285 + g-4 : 0.000549 + + 5 C s : 2.590824 s : 2.590824 + pz : 0.841716 p : 2.752518 + px : 0.965254 + py : 0.945548 + dz2 : 0.088446 d : 0.679021 + dxz : 0.119332 + dyz : 0.097615 + dx2y2 : 0.193963 + dxy : 0.179665 + f0 : 0.004863 f : 0.068201 + f+1 : 0.006940 + f-1 : 0.005627 + f+2 : 0.012296 + f-2 : 0.007334 + f+3 : 0.009143 + f-3 : 0.021996 + g0 : 0.000396 g : 0.003177 + g+1 : 0.000350 + g-1 : 0.000160 + g+2 : 0.000131 + g-2 : 0.000328 + g+3 : 0.000426 + g-3 : 0.000472 + g+4 : 0.000432 + g-4 : 0.000482 + + 6 C s : 2.594145 s : 2.594145 + pz : 0.815763 p : 2.715665 + px : 0.988806 + py : 0.911096 + dz2 : 0.051556 d : 0.514333 + dxz : 0.109132 + dyz : 0.058055 + dx2y2 : 0.131474 + dxy : 0.164116 + f0 : 0.004766 f : 0.050893 + f+1 : 0.004472 + f-1 : 0.003713 + f+2 : 0.009699 + f-2 : 0.004661 + f+3 : 0.007400 + f-3 : 0.016181 + g0 : 0.000252 g : 0.002488 + g+1 : 0.000354 + g-1 : 0.000143 + g+2 : 0.000135 + g-2 : 0.000245 + g+3 : 0.000372 + g-3 : 0.000253 + g+4 : 0.000278 + g-4 : 0.000455 + + 7 C s : 2.601825 s : 2.601825 + pz : 0.821931 p : 2.727741 + px : 0.986405 + py : 0.919404 + dz2 : 0.047194 d : 0.518651 + dxz : 0.108371 + dyz : 0.060904 + dx2y2 : 0.135995 + dxy : 0.166186 + f0 : 0.004597 f : 0.050677 + f+1 : 0.004581 + f-1 : 0.003636 + f+2 : 0.009528 + f-2 : 0.004399 + f+3 : 0.007159 + f-3 : 0.016778 + g0 : 0.000263 g : 0.002498 + g+1 : 0.000350 + g-1 : 0.000129 + g+2 : 0.000151 + g-2 : 0.000241 + g+3 : 0.000366 + g-3 : 0.000237 + g+4 : 0.000299 + g-4 : 0.000461 + + 8 C s : 2.603919 s : 2.603919 + pz : 0.823546 p : 2.722583 + px : 0.961578 + py : 0.937459 + dz2 : 0.078517 d : 0.518774 + dxz : 0.053809 + dyz : 0.097565 + dx2y2 : 0.175645 + dxy : 0.113237 + f0 : 0.002627 f : 0.050516 + f+1 : 0.005893 + f-1 : 0.005280 + f+2 : 0.007907 + f-2 : 0.007364 + f+3 : 0.007566 + f-3 : 0.013880 + g0 : 0.000371 g : 0.002472 + g+1 : 0.000193 + g-1 : 0.000161 + g+2 : 0.000097 + g-2 : 0.000295 + g+3 : 0.000306 + g-3 : 0.000502 + g+4 : 0.000351 + g-4 : 0.000194 + + 9 C s : 2.602096 s : 2.602096 + pz : 0.825088 p : 2.731202 + px : 0.986063 + py : 0.920052 + dz2 : 0.051297 d : 0.516828 + dxz : 0.108887 + dyz : 0.058305 + dx2y2 : 0.134714 + dxy : 0.163625 + f0 : 0.004704 f : 0.050598 + f+1 : 0.004356 + f-1 : 0.003791 + f+2 : 0.009871 + f-2 : 0.004433 + f+3 : 0.007259 + f-3 : 0.016183 + g0 : 0.000261 g : 0.002496 + g+1 : 0.000347 + g-1 : 0.000150 + g+2 : 0.000144 + g-2 : 0.000228 + g+3 : 0.000372 + g-3 : 0.000273 + g+4 : 0.000278 + g-4 : 0.000443 + + 10 C s : 2.596429 s : 2.596429 + pz : 0.813178 p : 2.712662 + px : 0.989973 + py : 0.909512 + dz2 : 0.047657 d : 0.519495 + dxz : 0.110405 + dyz : 0.060298 + dx2y2 : 0.134886 + dxy : 0.166250 + f0 : 0.004635 f : 0.050942 + f+1 : 0.004738 + f-1 : 0.003528 + f+2 : 0.009297 + f-2 : 0.004681 + f+3 : 0.007315 + f-3 : 0.016749 + g0 : 0.000258 g : 0.002491 + g+1 : 0.000356 + g-1 : 0.000125 + g+2 : 0.000141 + g-2 : 0.000254 + g+3 : 0.000360 + g-3 : 0.000223 + g+4 : 0.000306 + g-4 : 0.000467 + + 11 H s : 0.677159 s : 0.677159 + pz : 0.119025 p : 0.459485 + px : 0.226461 + py : 0.113999 + dz2 : 0.014700 d : 0.181334 + dxz : 0.060933 + dyz : 0.001486 + dx2y2 : 0.043435 + dxy : 0.060780 + f0 : 0.001367 f : 0.010304 + f+1 : 0.001197 + f-1 : 0.000216 + f+2 : 0.002262 + f-2 : 0.000043 + f+3 : 0.002015 + f-3 : 0.003204 + + 12 H s : 0.784828 s : 0.784828 + pz : 0.076129 p : 0.235233 + px : 0.062454 + py : 0.096649 + dz2 : 0.011703 d : 0.060854 + dxz : 0.006515 + dyz : 0.013987 + dx2y2 : 0.013983 + dxy : 0.014667 + f0 : 0.000092 f : 0.001662 + f+1 : 0.000056 + f-1 : 0.000436 + f+2 : 0.000261 + f-2 : 0.000272 + f+3 : 0.000231 + f-3 : 0.000315 + + 13 H s : 0.774490 s : 0.774490 + pz : 0.070641 p : 0.236763 + px : 0.071727 + py : 0.094396 + dz2 : 0.010429 d : 0.060798 + dxz : 0.007009 + dyz : 0.013416 + dx2y2 : 0.015887 + dxy : 0.014058 + f0 : 0.000089 f : 0.001634 + f+1 : 0.000078 + f-1 : 0.000355 + f+2 : 0.000276 + f-2 : 0.000264 + f+3 : 0.000208 + f-3 : 0.000364 + + 14 H s : 0.785922 s : 0.785922 + pz : 0.070330 p : 0.233619 + px : 0.073949 + py : 0.089341 + dz2 : 0.009315 d : 0.059471 + dxz : 0.007359 + dyz : 0.012468 + dx2y2 : 0.017133 + dxy : 0.013196 + f0 : 0.000085 f : 0.001644 + f+1 : 0.000133 + f-1 : 0.000300 + f+2 : 0.000239 + f-2 : 0.000253 + f+3 : 0.000230 + f-3 : 0.000405 + + 15 H s : 0.795621 s : 0.795621 + pz : 0.073245 p : 0.225737 + px : 0.065056 + py : 0.087436 + dz2 : 0.010039 d : 0.058654 + dxz : 0.007756 + dyz : 0.012000 + dx2y2 : 0.016276 + dxy : 0.012583 + f0 : 0.000082 f : 0.001630 + f+1 : 0.000140 + f-1 : 0.000306 + f+2 : 0.000263 + f-2 : 0.000251 + f+3 : 0.000219 + f-3 : 0.000368 + + 16 H s : 0.796631 s : 0.796631 + pz : 0.060294 p : 0.225915 + px : 0.111916 + py : 0.053705 + dz2 : 0.004471 d : 0.058499 + dxz : 0.019394 + dyz : 0.000215 + dx2y2 : 0.013266 + dxy : 0.021153 + f0 : 0.000208 f : 0.001628 + f+1 : 0.000165 + f-1 : 0.000037 + f+2 : 0.000353 + f-2 : 0.000009 + f+3 : 0.000283 + f-3 : 0.000574 + + 17 H s : 0.795860 s : 0.795860 + pz : 0.071159 p : 0.226011 + px : 0.065585 + py : 0.089266 + dz2 : 0.009238 d : 0.058654 + dxz : 0.007228 + dyz : 0.012287 + dx2y2 : 0.016846 + dxy : 0.013054 + f0 : 0.000084 f : 0.001631 + f+1 : 0.000132 + f-1 : 0.000295 + f+2 : 0.000233 + f-2 : 0.000252 + f+3 : 0.000232 + f-3 : 0.000402 + + 18 H s : 0.788771 s : 0.788771 + pz : 0.073275 p : 0.227717 + px : 0.067257 + py : 0.087185 + dz2 : 0.010046 d : 0.059187 + dxz : 0.007806 + dyz : 0.012075 + dx2y2 : 0.016726 + dxy : 0.012533 + f0 : 0.000082 f : 0.001638 + f+1 : 0.000142 + f-1 : 0.000304 + f+2 : 0.000267 + f-2 : 0.000251 + f+3 : 0.000220 + f-3 : 0.000372 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.3629 8.0000 -0.3629 2.1155 2.1155 0.0000 + 1 C 5.5557 6.0000 0.4443 4.0868 4.0868 0.0000 + 2 O 8.4300 8.0000 -0.4300 2.0474 2.0474 -0.0000 + 3 C 6.1591 6.0000 -0.1591 3.9442 3.9442 0.0000 + 4 C 6.0265 6.0000 -0.0265 3.9389 3.9389 -0.0000 + 5 C 5.9730 6.0000 0.0270 3.9556 3.9556 -0.0000 + 6 C 6.1069 6.0000 -0.1069 3.9698 3.9698 -0.0000 + 7 C 6.0712 6.0000 -0.0712 3.9799 3.9799 -0.0000 + 8 C 6.1030 6.0000 -0.1030 3.9823 3.9823 -0.0000 + 9 C 6.0966 6.0000 -0.0966 3.9992 3.9992 -0.0000 + 10 C 6.0843 6.0000 -0.0843 3.9999 3.9999 -0.0000 + 11 H 0.7413 1.0000 0.2587 1.0304 1.0304 -0.0000 + 12 H 0.9025 1.0000 0.0975 1.0508 1.0508 0.0000 + 13 H 0.9003 1.0000 0.0997 1.0387 1.0387 -0.0000 + 14 H 0.9012 1.0000 0.0988 1.0359 1.0359 -0.0000 + 15 H 0.9001 1.0000 0.0999 1.0236 1.0236 -0.0000 + 16 H 0.8891 1.0000 0.1109 1.0172 1.0172 -0.0000 + 17 H 0.8969 1.0000 0.1031 1.0187 1.0187 -0.0000 + 18 H 0.8995 1.0000 0.1005 1.0276 1.0276 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-C ) : 1.1119 B( 0-O , 11-H ) : 0.9324 B( 1-C , 2-O ) : 1.8281 +B( 1-C , 3-C ) : 1.0666 B( 3-C , 4-C ) : 1.6920 B( 3-C , 12-H ) : 0.9939 +B( 4-C , 5-C ) : 1.0769 B( 4-C , 13-H ) : 0.9888 B( 5-C , 6-C ) : 1.3347 +B( 5-C , 10-C ) : 1.3501 B( 6-C , 7-C ) : 1.4463 B( 6-C , 14-H ) : 0.9900 +B( 7-C , 8-C ) : 1.3905 B( 7-C , 15-H ) : 0.9847 B( 8-C , 9-C ) : 1.4145 +B( 8-C , 16-H ) : 0.9803 B( 9-C , 10-C ) : 1.4297 B( 9-C , 17-H ) : 0.9796 +B( 10-C , 18-H ) : 0.9902 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 1 min 40 sec + +Total time .... 100.605 sec +Sum of individual times .... 96.599 sec ( 96.0%) + +SCF preparation .... 0.720 sec ( 0.7%) +Fock matrix formation .... 85.362 sec ( 84.8%) + Startup .... 0.256 sec ( 0.3% of F) + Split-RI-J .... 72.119 sec ( 84.5% of F) + XC integration .... 15.681 sec ( 18.4% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 2.065 sec ( 13.2% of XC) + Density eval. .... 4.727 sec ( 30.1% of XC) + XC-Functional eval. .... 0.081 sec ( 0.5% of XC) + XC-Potential eval. .... 6.925 sec ( 44.2% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 1.015 sec ( 1.0%) +Total Energy calculation .... 0.432 sec ( 0.4%) +Population analysis .... 0.342 sec ( 0.3%) +Orbital Transformation .... 0.905 sec ( 0.9%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 4.453 sec ( 4.4%) +SOSCF solution .... 3.370 sec ( 3.3%) +Finished LeanSCF after 100.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 160.4 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 19 +Number of basis functions ... 1279 +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 ( 8 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... YES ( 8 nuclei) +Geometric perturbations ... NO ( 19 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.9162, -0.1790, -0.0549) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) +Calculating integrals ... Nucleus-Orbit integrals done ( 2.5 sec) +Calculating integrals ... SD/FC/EFG integrals done ( 2.5 sec) + +Property integrals calculated in 5.2 sec + +Maximum memory used throughout the entire PROPINT-calculation: 166.6 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -497.855481107286 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 19 +Number of basis functions ... 1279 +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 ... 0.916160 -0.178968 -0.054855 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 57 perturbations) +Nucleus-orbit perturbations ... YES ( 15 perturbations) +Spin-dipole/Fermi contact perturbations ... YES ( 35 perturbations) + +Total number of real perturbations ... 0 +Total number of imaginary perturbations ... 15 +Total number of triplet perturbations ... 35 +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 ... 1279 +Dimension of the CPSCF-problem ... 48360 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 15 +Perturbation type ... IMAGINARY + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 3.3145e-17 ( 0.9 sec 15/ 15 done) + +CP-SCF equations solved in 0.9 sec +Response densities calculated in 0.6 sec + + ************************* + * TRIPLET PERTURBATIONS * + ************************* + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 1279 +Dimension of the CPSCF-problem ... 48360 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 35 +Perturbation type ... TRIPLET + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 6.5194e-01 ( 11.3 sec 0/ 35 done) + ITERATION 1: ||err||_max = 8.6700e-02 ( 12.0 sec 0/ 35 done) + ITERATION 2: ||err||_max = 2.3046e-02 ( 12.5 sec 0/ 35 done) + ITERATION 3: ||err||_max = 3.4032e-03 ( 12.3 sec 1/ 35 done) + ITERATION 4: ||err||_max = 6.9591e-04 ( 12.2 sec 12/ 35 done) + ITERATION 5: ||err||_max = 1.2801e-04 ( 8.4 sec 32/ 35 done) + ITERATION 6: ||err||_max = 1.7016e-05 ( 1.3 sec 35/ 35 done) + +CP-SCF equations solved in 70.0 sec +Response densities calculated in 0.0 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 1008.3 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 19 +Number of basis functions ... 1279 +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 ... 0.916160 -0.178968 -0.054855 + +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 ( 8 nuclei, 17 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 : -497.8554811072855273 Eh +Basis : AO + X Y Z +Electronic contribution: 5.841075533 -0.919091062 -0.218673180 +Nuclear contribution : -6.931150420 1.558390694 0.535686711 + ----------------------------------------- +Total Dipole Moment : -1.090074887 0.639299632 0.317013531 + ----------------------------------------- +Magnitude (a.u.) : 1.302867935 +Magnitude (Debye) : 3.311627112 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.120794 0.015722 0.013911 +Rotational constants in MHz : 3621.312703 471.324548 417.045395 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -1.177769 0.557066 0.001724 +x,y,z [Debye]: -2.993650 1.415950 0.004382 + + + +Dipole moment calculation done in 0.1 sec + + +----------------------------------------------------------------------- + NMR SPIN-SPIN COUPLING CONSTANTS + ================================ + + Number of nuclear pairs to calculate something: 17 + ---- + Number of nuclear pairs to calculate DSO terms: 17 + Number of nuclear pairs to calculate PSO terms: 17 + Number of nuclear pairs to calculate FC terms: 17 + Number of nuclear pairs to calculate SD terms: 17 + Number of nuclear pairs to calculate SD/FC terms: 17 +----------------------------------------------------------------------- + +Performing DSO num. integration ... done ( 0.4 sec) + +Processing PSO nuclear pairs ... done ( 1.2 sec) +Processing SD/FC nuclear pairs ... done ( 2.3 sec) + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0248 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.8618 1.3446 0.9579 + 3.3691 -2.9524 0.7022 + 2.1523 0.5898 -3.3586 +Paramagnetic contribution to J (Hz): + 0.9199 -1.1192 -0.8137 + -3.2287 2.8717 -0.6574 + -2.0583 -0.5404 3.2496 +Fermi-contact contribution to J (Hz): + 2.3097 0.0000 0.0000 + 0.0000 2.3097 0.0000 + 0.0000 0.0000 2.3097 +Spin-dipolar contribution to J (Hz): + 0.0204 -0.0487 -0.0292 + 0.0162 0.0086 -0.0100 + 0.0091 -0.0136 0.0195 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1418 -0.1092 -0.0898 + -0.1092 -0.0391 -0.2131 + -0.0898 -0.2131 0.1809 + +Total spin-spin coupling tensor J (Hz): + 2.2463 0.0673 0.0252 + 0.0473 2.1984 -0.1784 + 0.0132 -0.1773 2.4012 + + Diagonalized JT*J matrix: + + J[11,12](DSO) -4.071 0.724 -3.826 iso= -2.391 + J[11,12](PSO) 3.900 -0.541 3.683 iso= 2.347 + J[11,12](FC) 2.310 2.310 2.310 iso= 2.310 + J[11,12](SD) 0.015 0.006 0.027 iso= 0.016 + J[11,12](SD/FC) -0.079 -0.233 0.312 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,12](Total) 2.075 2.266 2.505 iso= 2.282 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.3704 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.3014 0.0901 0.3065 + -2.9680 -3.6462 -0.3856 + -1.4923 -0.2155 -3.4824 +Paramagnetic contribution to J (Hz): + -0.8634 -0.2397 -0.3592 + 2.8325 3.4603 0.3839 + 1.4479 0.2131 3.2826 +Fermi-contact contribution to J (Hz): + -0.0402 0.0000 0.0000 + 0.0000 -0.0402 0.0000 + 0.0000 0.0000 -0.0402 +Spin-dipolar contribution to J (Hz): + -0.1244 0.0419 0.0191 + -0.0023 -0.0234 0.0047 + -0.0064 0.0071 -0.0274 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.4982 0.1671 0.0509 + 0.1671 0.1961 -0.0772 + 0.0509 -0.0772 0.3021 + +Total spin-spin coupling tensor J (Hz): + -0.2248 0.0594 0.0173 + 0.0293 -0.0533 -0.0742 + 0.0000 -0.0725 0.0347 + + Diagonalized JT*J matrix: + + J[11,13](DSO) -3.272 -4.258 1.703 iso= -1.942 + J[11,13](PSO) 3.076 4.045 -1.241 iso= 1.960 + J[11,13](FC) -0.040 -0.040 -0.040 iso= -0.040 + J[11,13](SD) -0.031 -0.018 -0.126 iso= -0.058 + J[11,13](SD/FC) 0.344 0.189 -0.534 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,13](Total) 0.077 -0.083 -0.238 iso= -0.081 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1082 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -6.3489 0.5215 0.2114 + 0.4859 0.8044 3.2228 + 0.1906 3.2209 -2.7036 +Paramagnetic contribution to J (Hz): + 5.8741 -0.8342 -0.4063 + -0.9285 -1.0161 -3.2077 + -0.4625 -3.1993 2.4232 +Fermi-contact contribution to J (Hz): + 17.3758 0.0000 0.0000 + 0.0000 17.3758 0.0000 + 0.0000 0.0000 17.3758 +Spin-dipolar contribution to J (Hz): + 0.3965 -0.0630 -0.0123 + -0.0159 0.1528 0.1190 + 0.0153 0.1165 0.0179 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.5691 0.8986 0.4709 + 0.8986 0.1556 -0.1329 + 0.4709 -0.1329 0.4137 + +Total spin-spin coupling tensor J (Hz): + 16.7285 0.5228 0.2636 + 0.4401 17.4726 0.0012 + 0.2143 0.0052 17.5270 + + Diagonalized JT*J matrix: + + J[12,13](DSO) -4.891 -4.614 1.257 iso= -2.749 + J[12,13](PSO) 4.832 4.336 -1.887 iso= 2.427 + J[12,13](FC) 17.376 17.376 17.376 iso= 17.376 + J[12,13](SD) 0.388 -0.051 0.231 iso= 0.189 + J[12,13](SD/FC) -1.255 0.466 0.789 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,13](Total) 16.450 17.512 17.766 iso= 17.243 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.1737 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.6398 -2.2690 -1.3692 + 2.4635 2.5685 -0.7661 + 1.4068 -1.0045 3.5663 +Paramagnetic contribution to J (Hz): + -2.4835 2.3541 1.5061 + -2.3987 -3.2155 0.7198 + -1.2818 0.9588 -4.1487 +Fermi-contact contribution to J (Hz): + -0.1395 0.0000 0.0000 + 0.0000 -0.1395 0.0000 + 0.0000 0.0000 -0.1395 +Spin-dipolar contribution to J (Hz): + -0.0506 0.2407 0.1366 + -0.2353 -0.0575 -0.0579 + -0.1425 -0.0316 -0.0076 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 1.1083 0.0540 0.1099 + 0.0540 -0.5722 -0.0214 + 0.1099 -0.0214 -0.5362 + +Total spin-spin coupling tensor J (Hz): + 2.0746 0.3799 0.3834 + -0.1165 -1.4162 -0.1257 + 0.0924 -0.0987 -1.2656 + + Diagonalized JT*J matrix: + + J[12,14](DSO) 4.086 2.274 3.415 iso= 3.258 + J[12,14](PSO) -4.648 -2.706 -2.494 iso= -3.283 + J[12,14](FC) -0.139 -0.139 -0.139 iso= -0.139 + J[12,14](SD) 0.019 -0.078 -0.056 iso= -0.039 + J[12,14](SD/FC) -0.529 -0.346 0.876 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,14](Total) -1.212 -0.996 1.601 iso= -0.202 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6564 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.8287 -1.0842 -0.5833 + 1.0895 -0.6778 -0.2001 + 0.6950 -0.3153 -0.3873 +Paramagnetic contribution to J (Hz): + -0.6986 1.0866 0.5943 + -1.0763 0.6342 0.2036 + -0.6777 0.3183 0.3416 +Fermi-contact contribution to J (Hz): + 0.0003 0.0000 0.0000 + 0.0000 0.0003 0.0000 + 0.0000 0.0000 0.0003 +Spin-dipolar contribution to J (Hz): + -0.0183 0.0176 0.0090 + 0.0054 -0.0030 -0.0055 + 0.0017 -0.0049 0.0041 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0250 -0.0141 -0.0067 + -0.0141 -0.0176 -0.0108 + -0.0067 -0.0108 -0.0071 + +Total spin-spin coupling tensor J (Hz): + 0.1370 0.0060 0.0132 + 0.0046 -0.0639 -0.0128 + 0.0121 -0.0127 -0.0486 + + Diagonalized JT*J matrix: + + J[12,15](DSO) -0.239 -0.825 0.828 iso= -0.079 + J[12,15](PSO) 0.190 0.783 -0.696 iso= 0.092 + J[12,15](FC) 0.000 0.000 0.000 iso= 0.000 + J[12,15](SD) 0.007 -0.007 -0.017 iso= -0.006 + J[12,15](SD/FC) -0.000 -0.022 0.023 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,15](Total) -0.042 -0.072 0.138 iso= 0.008 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7273 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.3791 -0.6204 -0.4038 + -0.8586 0.3089 1.1373 + -0.5388 1.1424 -1.0588 +Paramagnetic contribution to J (Hz): + 2.3642 0.5576 0.3691 + 0.8345 -0.2114 -1.0510 + 0.5269 -1.0579 1.0556 +Fermi-contact contribution to J (Hz): + 0.2412 0.0000 0.0000 + 0.0000 0.2412 0.0000 + 0.0000 0.0000 0.2412 +Spin-dipolar contribution to J (Hz): + 0.0636 0.0045 0.0060 + 0.0111 0.0592 0.0316 + 0.0096 0.0314 0.0251 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2154 0.1918 0.0956 + 0.1918 0.1098 0.0251 + 0.0956 0.0251 0.1055 + +Total spin-spin coupling tensor J (Hz): + 0.0745 0.1335 0.0669 + 0.1788 0.5077 0.1430 + 0.0933 0.1410 0.3686 + + Diagonalized JT*J matrix: + + J[12,18](DSO) -1.475 -1.702 0.048 iso= -1.043 + J[12,18](PSO) 1.509 1.650 0.050 iso= 1.069 + J[12,18](FC) 0.241 0.241 0.241 iso= 0.241 + J[12,18](SD) 0.059 0.006 0.083 iso= 0.049 + J[12,18](SD/FC) -0.312 0.085 0.226 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,18](Total) 0.022 0.281 0.649 iso= 0.317 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8568 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.9059 1.2622 0.7210 + 2.2705 -0.0395 1.5699 + 1.3041 1.5045 -1.5405 +Paramagnetic contribution to J (Hz): + 2.8111 -1.1055 -0.6281 + -2.2078 0.0837 -1.4738 + -1.2665 -1.4033 1.4881 +Fermi-contact contribution to J (Hz): + -0.4472 0.0000 0.0000 + 0.0000 -0.4472 0.0000 + 0.0000 0.0000 -0.4472 +Spin-dipolar contribution to J (Hz): + -0.0155 -0.0910 -0.0544 + 0.0334 -0.0009 -0.0016 + 0.0184 -0.0083 0.0011 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0495 -0.1465 -0.1033 + -0.1465 -0.0908 -0.2222 + -0.1033 -0.2222 0.1405 + +Total spin-spin coupling tensor J (Hz): + -0.6069 -0.0808 -0.0648 + -0.0504 -0.4947 -0.1277 + -0.0474 -0.1294 -0.3580 + + Diagonalized JT*J matrix: + + J[13,14](DSO) -2.497 -2.663 0.674 iso= -1.495 + J[13,14](PSO) 2.383 2.561 -0.561 iso= 1.461 + J[13,14](FC) -0.447 -0.447 -0.447 iso= -0.447 + J[13,14](SD) 0.005 0.024 -0.045 iso= -0.005 + J[13,14](SD/FC) 0.276 0.023 -0.298 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,14](Total) -0.280 -0.503 -0.677 iso= -0.487 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7088 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.7331 0.6846 0.5025 + -1.5006 -1.3632 -0.2846 + -0.7793 -0.1608 -1.1616 +Paramagnetic contribution to J (Hz): + -0.5977 -0.7151 -0.5100 + 1.4477 1.3339 0.2934 + 0.7588 0.1709 1.1170 +Fermi-contact contribution to J (Hz): + 0.0733 0.0000 0.0000 + 0.0000 0.0733 0.0000 + 0.0000 0.0000 0.0733 +Spin-dipolar contribution to J (Hz): + -0.0022 0.0044 0.0017 + -0.0108 0.0035 -0.0066 + -0.0072 -0.0057 0.0099 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0742 0.0041 -0.0056 + 0.0041 0.0207 -0.0293 + -0.0056 -0.0293 0.0533 + +Total spin-spin coupling tensor J (Hz): + 0.1322 -0.0221 -0.0114 + -0.0596 0.0682 -0.0271 + -0.0333 -0.0250 0.0918 + + Diagonalized JT*J matrix: + + J[13,17](DSO) -1.541 -1.023 0.773 iso= -0.597 + J[13,17](PSO) 1.506 0.974 -0.627 iso= 0.618 + J[13,17](FC) 0.073 0.073 0.073 iso= 0.073 + J[13,17](SD) -0.003 0.014 0.000 iso= 0.004 + J[13,17](SD/FC) -0.003 0.071 -0.068 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,17](Total) 0.032 0.108 0.152 iso= 0.097 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3499 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.9324 1.4413 0.8742 + -4.0654 1.4477 -0.8586 + -2.3484 -0.5414 2.0573 +Paramagnetic contribution to J (Hz): + -2.3297 -2.0035 -1.1437 + 3.5490 -1.6892 0.9380 + 2.1054 0.6181 -2.4538 +Fermi-contact contribution to J (Hz): + -0.4002 0.0000 0.0000 + 0.0000 -0.4002 0.0000 + 0.0000 0.0000 -0.4002 +Spin-dipolar contribution to J (Hz): + 0.0763 -0.1613 -0.0883 + 0.1080 0.0259 0.0348 + 0.0703 0.0187 -0.0066 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.5014 -0.5339 -0.2720 + -0.5339 -0.2737 -0.1046 + -0.2720 -0.1046 -0.2275 + +Total spin-spin coupling tensor J (Hz): + 0.7802 -1.2574 -0.6298 + -0.9424 -0.8894 0.0095 + -0.4446 -0.0091 -1.0309 + + Diagonalized JT*J matrix: + + J[13,18](DSO) 2.510 2.541 1.386 iso= 2.146 + J[13,18](PSO) -2.938 -2.092 -1.443 iso= -2.158 + J[13,18](FC) -0.400 -0.400 -0.400 iso= -0.400 + J[13,18](SD) -0.022 0.069 0.048 iso= 0.032 + J[13,18](SD/FC) -0.150 0.346 -0.196 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,18](Total) -1.000 0.464 -0.605 iso= -0.380 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4852 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.7728 -3.3637 -1.6978 + 2.9823 -2.7828 -0.8557 + 2.0076 -1.2065 -1.6286 +Paramagnetic contribution to J (Hz): + -2.8228 3.5186 1.8649 + -3.2017 1.9653 0.6207 + -2.0591 0.9922 1.0649 +Fermi-contact contribution to J (Hz): + 8.5627 0.0000 0.0000 + 0.0000 8.5627 0.0000 + 0.0000 0.0000 8.5627 +Spin-dipolar contribution to J (Hz): + 0.1943 -0.1999 -0.1020 + 0.1929 0.0603 0.0967 + 0.1292 0.0751 -0.0362 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2146 0.0127 -0.0138 + 0.0127 0.0716 -0.0631 + -0.0138 -0.0631 0.1432 + +Total spin-spin coupling tensor J (Hz): + 9.4924 -0.0323 0.0513 + -0.0137 7.8772 -0.2014 + 0.0639 -0.2022 8.1061 + + Diagonalized JT*J matrix: + + J[14,15](DSO) -3.386 -1.035 3.783 iso= -0.213 + J[14,15](PSO) 2.438 0.599 -2.830 iso= 0.069 + J[14,15](FC) 8.563 8.563 8.563 iso= 8.563 + J[14,15](SD) 0.111 -0.087 0.195 iso= 0.073 + J[14,15](SD/FC) 0.035 0.181 -0.215 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,15](Total) 7.760 8.221 9.495 iso= 8.492 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3316 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.2171 -2.6085 -1.3844 + -0.7224 -2.2206 0.2552 + -0.2834 0.1514 -2.6535 +Paramagnetic contribution to J (Hz): + 0.2861 2.4784 1.3160 + 0.7039 2.1824 -0.2387 + 0.2802 -0.1411 2.5913 +Fermi-contact contribution to J (Hz): + 1.4109 0.0000 0.0000 + 0.0000 1.4109 0.0000 + 0.0000 0.0000 1.4109 +Spin-dipolar contribution to J (Hz): + 0.0294 -0.0656 -0.0368 + 0.0691 0.0266 0.0185 + 0.0419 0.0112 0.0101 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2372 0.2015 0.0917 + 0.2015 0.0548 -0.0918 + 0.0917 -0.0918 0.1821 + +Total spin-spin coupling tensor J (Hz): + 1.2721 0.0058 -0.0135 + 0.2522 1.4541 -0.0569 + 0.1303 -0.0704 1.5410 + + Diagonalized JT*J matrix: + + J[14,16](DSO) 0.906 -3.271 -2.726 iso= -1.697 + J[14,16](PSO) -0.792 3.194 2.658 iso= 1.687 + J[14,16](FC) 1.411 1.411 1.411 iso= 1.411 + J[14,16](SD) 0.029 0.036 0.001 iso= 0.022 + J[14,16](SD/FC) -0.366 0.135 0.231 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,16](Total) 1.187 1.505 1.575 iso= 1.422 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3411 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.6415 0.6600 0.3426 + -0.5574 0.1348 1.7179 + -0.3685 1.7862 -1.8377 +Paramagnetic contribution to J (Hz): + 3.5554 -0.6299 -0.3259 + 0.5221 -0.0763 -1.6455 + 0.3470 -1.7102 1.8123 +Fermi-contact contribution to J (Hz): + 2.2292 0.0000 0.0000 + 0.0000 2.2292 0.0000 + 0.0000 0.0000 2.2292 +Spin-dipolar contribution to J (Hz): + 0.0045 0.0629 0.0366 + -0.0621 -0.0052 -0.0106 + -0.0365 -0.0037 0.0030 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1247 0.0056 -0.0022 + 0.0056 -0.2036 -0.2494 + -0.0022 -0.2494 0.0790 + +Total spin-spin coupling tensor J (Hz): + 2.2724 0.0986 0.0512 + -0.0918 2.0789 -0.1877 + -0.0602 -0.1771 2.2858 + + Diagonalized JT*J matrix: + + J[14,18](DSO) 1.153 -3.637 -2.860 iso= -1.781 + J[14,18](PSO) -1.051 3.551 2.792 iso= 1.764 + J[14,18](FC) 2.229 2.229 2.229 iso= 2.229 + J[14,18](SD) -0.009 0.004 0.007 iso= 0.001 + J[14,18](SD/FC) -0.349 0.124 0.225 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,18](Total) 1.973 2.272 2.392 iso= 2.212 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5082 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.7640 -5.8458 -3.4398 + 0.3721 1.1775 1.4709 + 0.1921 1.1280 -0.6362 +Paramagnetic contribution to J (Hz): + 1.3482 5.3336 3.1413 + -1.2359 -0.9019 -1.1079 + -0.6960 -0.7456 0.4044 +Fermi-contact contribution to J (Hz): + 7.7589 0.0000 0.0000 + 0.0000 7.7589 0.0000 + 0.0000 0.0000 7.7589 +Spin-dipolar contribution to J (Hz): + 0.1406 -0.2065 -0.1095 + 0.1533 0.1160 0.1164 + 0.1007 0.0955 -0.0065 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0352 0.0948 0.0413 + 0.0948 -0.0803 -0.1598 + 0.0413 -0.1598 0.1155 + +Total spin-spin coupling tensor J (Hz): + 7.4486 -0.6239 -0.3667 + -0.6158 8.0702 0.3195 + -0.3619 0.3180 7.6361 + + Diagonalized JT*J matrix: + + J[15,16](DSO) -3.621 -1.306 3.703 iso= -0.408 + J[15,16](PSO) 2.736 0.878 -2.763 iso= 0.284 + J[15,16](FC) 7.759 7.759 7.759 iso= 7.759 + J[15,16](SD) 0.128 -0.068 0.190 iso= 0.083 + J[15,16](SD/FC) 0.020 0.206 -0.225 iso= -0.000 + --------------- --------------- --------------- --------------- + J[15,16](Total) 7.022 7.469 8.664 iso= 7.718 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3402 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.3876 -0.9044 -0.5585 + 0.9019 -0.0478 1.6810 + 0.4967 1.5816 -1.8893 +Paramagnetic contribution to J (Hz): + 3.3041 0.8525 0.5273 + -0.8504 0.1151 -1.5989 + -0.4674 -1.5051 1.8671 +Fermi-contact contribution to J (Hz): + 1.6397 0.0000 0.0000 + 0.0000 1.6397 0.0000 + 0.0000 0.0000 1.6397 +Spin-dipolar contribution to J (Hz): + 0.0133 -0.0533 -0.0306 + 0.0511 0.0032 0.0021 + 0.0304 -0.0036 0.0041 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1278 0.0035 -0.0035 + 0.0035 -0.2068 -0.2520 + -0.0035 -0.2520 0.0789 + +Total spin-spin coupling tensor J (Hz): + 1.6973 -0.1017 -0.0653 + 0.1062 1.5033 -0.1678 + 0.0562 -0.1792 1.7004 + + Diagonalized JT*J matrix: + + J[15,17](DSO) 0.896 -3.381 -2.840 iso= -1.775 + J[15,17](PSO) -0.783 3.297 2.772 iso= 1.762 + J[15,17](FC) 1.640 1.640 1.640 iso= 1.640 + J[15,17](SD) 0.003 0.013 0.004 iso= 0.007 + J[15,17](SD/FC) -0.353 0.127 0.226 iso= -0.000 + --------------- --------------- --------------- --------------- + J[15,17](Total) 1.403 1.697 1.802 iso= 1.634 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5096 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.8485 -0.3724 -0.2460 + 5.8425 0.9489 1.6559 + 3.3849 1.3132 -0.3801 +Paramagnetic contribution to J (Hz): + 1.3979 1.2454 0.7547 + -5.3392 -0.7315 -1.2514 + -3.0921 -0.8883 0.2171 +Fermi-contact contribution to J (Hz): + 7.9635 0.0000 0.0000 + 0.0000 7.9635 0.0000 + 0.0000 0.0000 7.9635 +Spin-dipolar contribution to J (Hz): + 0.1285 -0.1728 -0.0895 + 0.2094 0.1060 0.1153 + 0.1339 0.0949 -0.0099 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0239 -0.0948 -0.0672 + -0.0948 -0.0803 -0.1713 + -0.0672 -0.1713 0.1040 + +Total spin-spin coupling tensor J (Hz): + 7.6175 0.6054 0.3520 + 0.6180 8.2067 0.3485 + 0.3595 0.3485 7.8946 + + Diagonalized JT*J matrix: + + J[16,17](DSO) -3.645 -1.334 3.699 iso= -0.427 + J[16,17](PSO) 2.737 0.907 -2.760 iso= 0.294 + J[16,17](FC) 7.964 7.964 7.964 iso= 7.964 + J[16,17](SD) 0.115 -0.072 0.182 iso= 0.075 + J[16,17](SD/FC) 0.036 0.207 -0.243 iso= -0.000 + --------------- --------------- --------------- --------------- + J[16,17](Total) 7.207 7.670 8.841 iso= 7.906 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3371 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.2400 0.6414 0.5147 + 2.4954 -2.4123 0.3511 + 1.5980 0.2489 -2.5441 +Paramagnetic contribution to J (Hz): + 0.3040 -0.6291 -0.5002 + -2.3731 2.3687 -0.3291 + -1.5192 -0.2329 2.4880 +Fermi-contact contribution to J (Hz): + 1.5047 0.0000 0.0000 + 0.0000 1.5047 0.0000 + 0.0000 0.0000 1.5047 +Spin-dipolar contribution to J (Hz): + 0.0203 -0.0670 -0.0382 + 0.0586 0.0208 0.0139 + 0.0351 0.0068 0.0088 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2420 -0.1783 -0.1302 + -0.1783 0.0742 -0.1046 + -0.1302 -0.1046 0.1676 + +Total spin-spin coupling tensor J (Hz): + 1.3470 -0.2330 -0.1538 + 0.0026 1.5561 -0.0687 + -0.0162 -0.0818 1.6250 + + Diagonalized JT*J matrix: + + J[16,18](DSO) 0.897 -3.316 -2.778 iso= -1.732 + J[16,18](PSO) -0.786 3.239 2.708 iso= 1.720 + J[16,18](FC) 1.505 1.505 1.505 iso= 1.505 + J[16,18](SD) 0.018 0.029 0.003 iso= 0.017 + J[16,18](SD/FC) -0.370 0.134 0.236 iso= -0.000 + --------------- --------------- --------------- --------------- + J[16,18](Total) 1.264 1.590 1.674 iso= 1.509 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5002 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.7293 -3.1597 -1.5766 + 3.1286 -2.8919 -0.8449 + 2.0973 -1.1922 -1.7307 +Paramagnetic contribution to J (Hz): + -2.7906 3.3142 1.7427 + -3.3391 2.1016 0.6250 + -2.1444 0.9924 1.1776 +Fermi-contact contribution to J (Hz): + 8.1545 0.0000 0.0000 + 0.0000 8.1545 0.0000 + 0.0000 0.0000 8.1545 +Spin-dipolar contribution to J (Hz): + 0.1879 -0.1978 -0.1018 + 0.1803 0.0696 0.0963 + 0.1209 0.0755 -0.0276 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2230 0.0220 -0.0094 + 0.0220 0.0739 -0.0660 + -0.0094 -0.0660 0.1496 + +Total spin-spin coupling tensor J (Hz): + 9.0580 -0.0213 0.0549 + -0.0082 7.5077 -0.1897 + 0.0643 -0.1903 7.7234 + + Diagonalized JT*J matrix: + + J[17,18](DSO) -3.485 -1.150 3.742 iso= -0.298 + J[17,18](PSO) 2.573 0.716 -2.800 iso= 0.163 + J[17,18](FC) 8.155 8.155 8.155 iso= 8.155 + J[17,18](SD) 0.120 -0.078 0.188 iso= 0.077 + J[17,18](SD/FC) 0.035 0.189 -0.224 iso= 0.000 + --------------- --------------- --------------- --------------- + J[17,18](Total) 7.397 7.831 9.061 iso= 8.096 + + + +----------------------------------------------------------------------------- + SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) +----------------------------------------------------------------------------- + 11 H 12 H 13 H 14 H 15 H 16 H + 11 H 0.000 2.282 -0.081 0.000 0.000 0.000 + 12 H 2.282 0.000 17.243 -0.202 0.008 0.000 + 13 H -0.081 17.243 0.000 -0.487 0.000 0.000 + 14 H 0.000 -0.202 -0.487 0.000 8.492 1.422 + 15 H 0.000 0.008 0.000 8.492 0.000 7.718 + 16 H 0.000 0.000 0.000 1.422 7.718 0.000 + 17 H 0.000 0.000 0.097 0.000 1.634 7.906 + 18 H 0.000 0.317 -0.380 2.212 0.000 1.509 + 17 H 18 H + 11 H 0.000 0.000 + 12 H 0.000 0.317 + 13 H 0.097 -0.380 + 14 H 0.000 2.212 + 15 H 1.634 0.000 + 16 H 7.906 1.509 + 17 H 0.000 8.096 + 18 H 8.096 0.000 + +NMR spin-spin coupling calculation done in 4.0 sec + +Maximum memory used throughout the entire PROP-calculation: 169.8 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_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 ... 197.081 sec (= 3.285 min) +Startup calculation ... 8.686 sec (= 0.145 min) 4.4 % +SCF iterations ... 103.351 sec (= 1.723 min) 52.4 % +Property integrals ... 6.051 sec (= 0.101 min) 3.1 % +SCF Response ... 73.968 sec (= 1.233 min) 37.5 % +Property calculations ... 5.025 sec (= 0.084 min) 2.5 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 3 minutes 17 seconds 891 msec diff --git a/Vanilla/Cinnamicacid/output b/Vanilla/Cinnamicacid/output new file mode 100644 index 0000000..30205cb --- /dev/null +++ b/Vanilla/Cinnamicacid/output @@ -0,0 +1,90 @@ +Reading the GBW file orca_nmr.gbw ... ... done. +Reading the input file orca.nmrspec ... ... done. +--------------------------------------------------------------------------- +NMR Spectrum simulated based on computed shieldings and coupling constants +--------------------------------------------------------------------------- + + NMR Shielding File: orca_nmr.property.txt + NMR Couplings File: orca_sscc.property.txt + Simulated spectrometer frequency : 80.00 MHz + Corresponding spectrometer fieldstrength : 1.88 Tesla + User-defined shielding reference value for nuclei of type 1 : 31.110000 ppm + User-defined shielding reference value for nuclei of type 6 : 179.730000 ppm + Lines coalesce below 1.0000 Hz difference + Printlevel : 0 NAtoms 19 + +Atom 0, diagonalizing spin Hamiltonian of size 6 ... ... done. +Atom 1, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 2, diagonalizing spin Hamiltonian of size 6 ... ... done. +Atom 3, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 4, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 5, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 6, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 7, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 8, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 9, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 10, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 11, diagonalizing spin Hamiltonian of size 4 ... ... done. +Atom 12, diagonalizing spin Hamiltonian of size 8 ... ... done. +Atom 13, diagonalizing spin Hamiltonian of size 4 ... ... done. +Atom 14, diagonalizing spin Hamiltonian of size 16 ... ... done. +Atom 15, diagonalizing spin Hamiltonian of size 16 ... ... done. +Atom 16, diagonalizing spin Hamiltonian of size 32 ... ... done. +Atom 17, diagonalizing spin Hamiltonian of size 16 ... ... done. +Atom 18, diagonalizing spin Hamiltonian of size 16 ... ... done. + +----------------------------------------------------- + NMR Peaks for atom type 1, ref value 31.1100 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 11 5.79 1.00 + 11 5.76 1.00 + 12 6.56 1.00 + 12 6.54 1.00 + 12 6.35 1.00 + 12 6.32 1.00 + 13 7.79 1.00 + 13 7.57 4.00 + 14 7.66 4.00 + 14 7.64 6.00 + 14 7.61 6.00 + 14 7.55 2.00 + 14 7.54 4.00 + 15 7.45 4.00 + 15 7.43 4.00 + 15 7.36 14.00 + 15 7.33 10.00 + 15 7.27 6.00 + 15 7.24 6.00 + 16 7.50 1.00 + 16 7.47 3.00 + 16 7.38 3.00 + 16 7.21 1.00 + 17 7.32 2.00 + 17 7.22 2.00 + 18 7.59 4.00 + +----------------------------------------------------- + NMR Peaks for atom type 6, ref value 179.7300 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 1 171.56 1.00 + 3 120.33 1.00 + 4 151.41 1.00 + 5 140.47 1.00 + 6 134.20 4.00 + 7 133.48 4.00 + 8 135.91 1.00 + +----------------------------------------------------- + NMR Peaks for atom type 8, ref value 118.1419 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 0 -0.00 5.00 + 2 225.10 5.00 + +----------------------------------------------------- +Total time ... 0.011 sec (= 0.000 min) +Time in spin Hamiltonian diagonalization ... 0.000 sec (= 0.000 min) +------------------------------------------------------------------------------ +