From e685e3f2044101aeb1686c4c813ff607fcaf4a8a Mon Sep 17 00:00:00 2001 From: kilian Date: Thu, 27 Aug 2026 14:11:38 +0200 Subject: [PATCH] Dateien nach "Butadien/p_{0,14}" hochladen --- Butadien/p_{0,14}/orca_nmr.out | 3350 ++++++++++++ Butadien/p_{0,14}/orca_opt.out | 8832 +++++++++++++++++++++++++++++++ Butadien/p_{0,14}/orca_sscc.out | 6093 +++++++++++++++++++++ 3 files changed, 18275 insertions(+) create mode 100644 Butadien/p_{0,14}/orca_nmr.out create mode 100644 Butadien/p_{0,14}/orca_opt.out create mode 100644 Butadien/p_{0,14}/orca_sscc.out diff --git a/Butadien/p_{0,14}/orca_nmr.out b/Butadien/p_{0,14}/orca_nmr.out new file mode 100644 index 0000000..0139ef7 --- /dev/null +++ b/Butadien/p_{0,14}/orca_nmr.out @@ -0,0 +1,3350 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ,####, ,#, + ## ## ## ,#' ## #' '# #' ,# # + ## ## ####### ## ,######, #####, # + '#, ,#' ## ## '#, ,#' ,# #, #, # # + '#######' ## ## '#######' #' '# '####' # # + + + + ######################################################### + # -***- # + # Department of theory and spectroscopy # + # # + # Frank Neese # + # # + # Directorship, Architecture, Infrastructure # + # SHARK, DRIVERS # + # Core code/Algorithms in most modules # + # # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ######################################################### + + + Program Version 6.1.0 - RELEASE - + (GIT: $679e74b$) + ($2025-06-10 18:02:51 +0200$) + + + With contributions from (in alphabetic order): +[Max-Planck-Institut fuer Kohlenforschung] + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Dmytro Bykov : pre 5.0 version of the SCF Hessian + Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Pauline Colinet : FMM embedding + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme + Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Ingolf Harden : AUTO-CI MPn and infrastructure + Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT + Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 + Axel Koslowski : Symmetry handling + Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) + Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Spencer Leger : CASSCF response + Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON + Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file + Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS + Petra Pikulova : Analytic Raman intensities + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Shashank Vittal Rao : ES-AILFT, MagRelax + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path + Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants + Bernardo de Souza : ESD, SOC TD-DFT + Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C + Van Anh Tran : RI-MP2 g-tensors + Willem Van den Heuvel : Paramagnetic NMR + Zikuan Wang : NOTCH, Electric field optimization + Frank Wennmohs : Technical directorship and infrastructure + Hang Xu : AUTO-CI-Response properties + +[FACCTs GmbH] + Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, + Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev + + APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, + DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, + MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, + Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR + +[Other institutions] + V. Asgeirsson : NEB + Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 + Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED + Martin Brehm : Molecular dynamics + Ronald Cardenas : ETS/NOCV + Martina Colucci : COVALED + Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets + Marvin Friede : D4 for Fr, Ra, Ac-Lr + Lars Goerigk : TD-DFT with DH, B97 family of functionals + Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF + Waldemar Hujo : DFT-NL + H. Jonsson : NEB + Holger Kruse : gCP + Marcel Mueller : wB97X-3c, vDZP basis set + Hagen Neugebauer : wr2SCAN, Native XTB + Gianluca Regni : ADLD/ADEX + Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis + Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN + +We gratefully acknowledge several colleagues who have allowed us to +interface, adapt or use parts of their codes: + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Frank Weinhold : gennbo (NPA and NBO analysis) + Simon Mueller : openCOSMO-RS + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 7.0.0 + For citations please refer to: https://libxc.gitlab.io + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED + Core in use : SapphireRapids + Copyright (c) 2011-2014, The OpenBLAS Project + + + *********************************** + * Starting time: Thu Aug 27 13:59:28 2026 + * Host name: algochem-pc1 + * Process ID: 64307 + * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,14} + *********************************** + + + +*************************************** +The coordinates will be read from file: orca_opt.xyz +*************************************** + + + +Information: The global flag for NMR shieldings has been found + ==>> will calculate the shieldings for all atoms in the system + +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: pcSseg-3 + F. Jensen, J. Chem. Theory Comput. 11, 132 (2015). + +----- AuxJ basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxC basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxJK basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxX basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + +NOTE: Magnetic properties with GIAOs requested for meta-GGA functional + => Setting %eprnmr tau = Dobson + +================================================================================ + INPUT FILE +================================================================================ +NAME = orca_nmr.inp +| 1> !TPSS pcSseg-3 autoaux tightscf NMR +| 2> +| 3> %PAL NPROCS 10 END +| 4> +| 5> *xyzfile 0 1 orca_opt.xyz +| 6> +| 7> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.155003 2.068591 -0.281367 + C -2.012333 0.911034 0.386484 + C -1.177386 -0.268817 -0.064114 + C -2.103017 -1.418550 -0.411195 + C -2.133723 -2.636506 0.157432 + C -0.101109 -0.624046 0.978718 + C 0.865128 0.519193 1.319153 + C 1.660710 1.098040 0.129692 + C 2.460931 0.079158 -0.632783 + C 3.803567 0.014834 -0.666671 + H -2.788804 2.883156 0.102854 + H -1.643322 2.244539 -1.243186 + H -2.546794 0.766291 1.344438 + H -0.676146 0.030024 -1.014058 + H -2.830249 -1.186226 -1.210349 + H -1.442404 -2.931075 0.962482 + H -2.860147 -3.395516 -0.172009 + H 0.467088 -1.507621 0.616702 + H -0.605325 -0.951193 1.914297 + H 0.299118 1.349646 1.793236 + H 1.585359 0.154360 2.082421 + H 2.338352 1.893149 0.506431 + H 0.951483 1.602837 -0.564694 + H 1.885208 -0.677758 -1.197886 + H 4.426540 0.746034 -0.123234 + H 4.332283 -0.763579 -1.239001 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.072365 3.909070 -0.531707 + 1 C 6.0000 0 12.011 -3.802758 1.721605 0.730349 + 2 C 6.0000 0 12.011 -2.224937 -0.507991 -0.121158 + 3 C 6.0000 0 12.011 -3.974126 -2.680671 -0.777046 + 4 C 6.0000 0 12.011 -4.032152 -4.982274 0.297503 + 5 C 6.0000 0 12.011 -0.191068 -1.179276 1.849509 + 6 C 6.0000 0 12.011 1.634855 0.981133 2.492838 + 7 C 6.0000 0 12.011 3.138287 2.074995 0.245082 + 8 C 6.0000 0 12.011 4.650486 0.149587 -1.195787 + 9 C 6.0000 0 12.011 7.187700 0.028032 -1.259826 + 10 H 1.0000 0 1.008 -5.270076 5.448375 0.194366 + 11 H 1.0000 0 1.008 -3.105429 4.241564 -2.349281 + 12 H 1.0000 0 1.008 -4.812743 1.448080 2.540620 + 13 H 1.0000 0 1.008 -1.277731 0.056737 -1.916292 + 14 H 1.0000 0 1.008 -5.348396 -2.241642 -2.287228 + 15 H 1.0000 0 1.008 -2.725749 -5.538929 1.818827 + 16 H 1.0000 0 1.008 -5.404895 -6.416595 -0.325050 + 17 H 1.0000 0 1.008 0.882668 -2.848991 1.165398 + 18 H 1.0000 0 1.008 -1.143898 -1.797494 3.617497 + 19 H 1.0000 0 1.008 0.565251 2.550461 3.388725 + 20 H 1.0000 0 1.008 2.995894 0.291698 3.935205 + 21 H 1.0000 0 1.008 4.418845 3.577533 0.957016 + 22 H 1.0000 0 1.008 1.798042 3.028923 -1.067117 + 23 H 1.0000 0 1.008 3.562527 -1.280777 -2.263676 + 24 H 1.0000 0 1.008 8.364948 1.409800 -0.232879 + 25 H 1.0000 0 1.008 8.186828 -1.442955 -2.341373 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.343993264622 0.00000000 0.00000000 + C 2 1 0 1.514009059621 125.57991926 0.00000000 + C 3 2 1 1.516292827923 108.80621028 248.11617685 + C 4 3 2 1.344505984182 127.15809741 240.38986469 + C 3 2 1 1.540148825080 111.32174810 121.66602437 + C 6 3 2 1.535091313413 114.72383122 302.23394230 + C 7 6 3 1.543642458166 115.64458999 301.60060687 + C 8 7 6 1.503277188143 114.26940661 304.04349302 + C 9 8 7 1.344603064854 125.22198858 247.99318110 + H 1 2 3 1.101292705718 121.65274370 179.38170439 + H 1 2 3 1.103571897624 121.41186514 359.56606894 + H 2 1 3 1.106469594108 119.44646093 180.90963371 + H 3 2 1 1.114872676146 107.01638742 2.73022658 + H 4 3 2 1.105209454590 114.06705385 59.17068139 + H 5 4 3 1.101271246343 122.48882683 359.11877214 + H 5 4 3 1.101053759068 120.86322421 179.45394653 + H 6 3 2 1.111129243468 108.67245075 178.61014519 + H 6 3 2 1.112010341456 108.70304583 63.92872696 + H 7 6 3 1.111203939967 109.30390087 63.85789808 + H 7 6 3 1.111041786376 108.41098489 179.45747812 + H 8 7 6 1.110553589957 108.75730496 181.47432687 + H 8 7 6 1.113550567210 108.79812830 66.44604975 + H 9 8 7 1.106218877254 116.47586748 67.33645566 + H 10 9 8 1.103663251041 121.30070639 359.17865718 + H 10 9 8 1.101375974009 121.75280198 179.45844345 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.539779195971 0.00000000 0.00000000 + C 2 1 0 2.861062486959 125.57991926 0.00000000 + C 3 2 1 2.865378183604 108.80621028 248.11617685 + C 4 3 2 2.540748095522 127.15809741 240.38986469 + C 3 2 1 2.910459484881 111.32174810 121.66602437 + C 6 3 2 2.900902172911 114.72383122 302.23394230 + C 7 6 3 2.917061494627 115.64458999 301.60060687 + C 8 7 6 2.840782188961 114.26940661 304.04349302 + C 9 8 7 2.540931551406 125.22198858 247.99318110 + H 1 2 3 2.081141607092 121.65274370 179.38170439 + H 1 2 3 2.085448655602 121.41186514 359.56606894 + H 2 1 3 2.090924508376 119.44646093 180.90963371 + H 3 2 1 2.106804032108 107.01638742 2.73022658 + H 4 3 2 2.088543189796 114.06705385 59.17068139 + H 5 4 3 2.081101054751 122.48882683 359.11877214 + H 5 4 3 2.080690063362 120.86322421 179.45394653 + H 6 3 2 2.099729969546 108.67245075 178.61014519 + H 6 3 2 2.101395003441 108.70304583 63.92872696 + H 7 6 3 2.099871125472 109.30390087 63.85789808 + H 7 6 3 2.099564699594 108.41098489 179.45747812 + H 8 7 6 2.098642142061 108.75730496 181.47432687 + H 8 7 6 2.104305608300 108.79812830 66.44604975 + H 9 8 7 2.090450722185 116.47586748 67.33645566 + H 10 9 8 2.085621288540 121.30070639 359.17865718 + H 10 9 8 2.081298961358 121.75280198 179.45844345 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} + Group 2 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +Atom 24H basis set group => 2 +Atom 25H basis set group => 2 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +Atom 24H basis set group => 2 +Atom 25H basis set group => 2 +--------------------------------- +AUXILIARY/C BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +Atom 24H basis set group => 2 +Atom 25H basis set group => 2 +---------------------------------- +AUXILIARY/JK BASIS SET INFORMATION +---------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +Atom 24H basis set group => 2 +Atom 25H basis set group => 2 +--------------------------------- +AUXILIARY/X BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +Atom 24H basis set group => 2 +Atom 25H basis set group => 2 + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS + -- RI-GTO INTEGRALS CHOSEN -- +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 26 +Number of basis functions ... 1248 +Number of shells ... 376 +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 ... 5452 + # of shells in Aux-J ... 1292 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 5452 + # of shells in Aux-JK ... 1292 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 5452 + # of shells in Aux-C ... 1292 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 376 + => 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 ... 70876 +Shell pairs after pre-screening ... 53929 +Total number of primitive shell pairs ... 176204 +Primitive shell pairs kept ... 96366 + la=0 lb=0: 5805 shell pairs + la=1 lb=0: 13436 shell pairs + la=1 lb=1: 7436 shell pairs + la=2 lb=0: 6724 shell pairs + la=2 lb=1: 7323 shell pairs + la=2 lb=2: 1874 shell pairs + la=3 lb=0: 3207 shell pairs + la=3 lb=1: 3354 shell pairs + la=3 lb=2: 1687 shell pairs + la=3 lb=3: 394 shell pairs + la=4 lb=0: 923 shell pairs + la=4 lb=1: 997 shell pairs + la=4 lb=2: 502 shell pairs + la=4 lb=3: 228 shell pairs + la=4 lb=4: 39 shell pairs + +Checking whether 4 symmetric matrices of dimension 1248 fit in memory +:Max Core in MB = 4096.00 + MB in use = 75.08 + MB left = 4020.92 + MB needed = 23.78 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 1.3 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 1.3 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 1.2 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 503.144776028400 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.550e-06 +Time for diagonalization ... 0.195 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.127 sec +Total time needed ... 0.334 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 ... 116395 +Total number of batches ... 1833 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4477 +Grids setup in 0.7 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 5.9 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 136.8 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 .... 5452 + + +General Settings: + Integral files IntName .... orca_nmr + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 76 + Basis Dimension Dim .... 1248 + Nuclear Repulsion ENuc .... 503.1447760284 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 ( 0.5 sec) + promolecular density results + # of electrons = 76.001762973 + EX = -55.734100391 + EC = -2.452461157 + EX+EC = -58.186561548 +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 ( 1.5 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** +Finished Guess after 2.4 sec +Maximum memory used throughout the entire GUESS-calculation: 131.1 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 -390.5696835323757909 0.00e+00 1.04e-03 2.10e-02 1.56e-01 0.700 8.5 + 2 -390.7090055532850670 -1.39e-01 7.53e-04 1.51e-02 7.91e-02 0.700 9.6 + ***Turning on AO-DIIS*** + 3 -390.7622518110429723 -5.32e-02 4.18e-04 1.02e-02 2.69e-02 0.700 9.6 + 4 -390.7924957827841013 -3.02e-02 9.44e-04 2.86e-02 1.46e-02 0.000 7.7 + 5 -390.8593145448188011 -6.68e-02 1.06e-04 2.29e-03 6.08e-03 0.000 8.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -390.8598448664128568 -5.30e-04 4.85e-05 1.03e-03 1.19e-03 7.8 + *** Restarting incremental Fock matrix formation *** + 7 -390.8598829083016994 -3.80e-05 6.13e-05 1.01e-03 4.74e-04 11.6 + 8 -390.8598656241275080 1.73e-05 1.57e-05 3.80e-04 1.30e-03 6.8 + 9 -390.8598902725989888 -2.46e-05 1.14e-05 2.50e-04 9.52e-05 6.6 + 10 -390.8598898545671432 4.18e-07 3.62e-06 1.14e-04 1.02e-04 6.5 + 11 -390.8598907533285569 -8.99e-07 2.72e-06 6.66e-05 3.65e-05 6.0 + 12 -390.8598907967731861 -4.34e-08 1.36e-06 3.48e-05 7.12e-05 7.9 + 13 -390.8598907959677149 8.05e-10 1.65e-06 6.88e-05 2.71e-06 7.6 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -390.85989070748502 Eh -10635.83834 eV + +Components: +Nuclear Repulsion : 503.14477602839958 Eh 13691.26541 eV +Electronic Energy : -894.00466673588460 Eh -24327.10375 eV +One Electron Energy: -1522.23628492676949 Eh -41422.15517 eV +Two Electron Energy: 628.23161819088489 Eh 17095.05143 eV + +Virial components: +Potential Energy : -779.42343767805733 Eh -21209.18999 eV +Kinetic Energy : 388.56354697057230 Eh 10573.35165 eV +Virial Ratio : 2.00590982801865 + +DFT components: +N(Alpha) : 37.999953173769 electrons +N(Beta) : 37.999953173769 electrons +N(Total) : 75.999906347538 electrons +E(X) : -57.777223884311 Eh +E(C) : -2.451592203737 Eh +E(XC) : -60.228816088047 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -8.0547e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 6.8771e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.6533e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.1934e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.7051e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 9.7466e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -10.007021 -272.3049 + 1 2.0000 -9.998969 -272.0858 + 2 2.0000 -9.997252 -272.0391 + 3 2.0000 -9.993189 -271.9285 + 4 2.0000 -9.992954 -271.9221 + 5 2.0000 -9.992288 -271.9040 + 6 2.0000 -9.990773 -271.8627 + 7 2.0000 -9.990000 -271.8417 + 8 2.0000 -9.987061 -271.7618 + 9 2.0000 -9.983998 -271.6784 + 10 2.0000 -0.774417 -21.0730 + 11 2.0000 -0.739773 -20.1302 + 12 2.0000 -0.700015 -19.0484 + 13 2.0000 -0.692617 -18.8471 + 14 2.0000 -0.643853 -17.5201 + 15 2.0000 -0.604264 -16.4428 + 16 2.0000 -0.549423 -14.9506 + 17 2.0000 -0.525312 -14.2945 + 18 2.0000 -0.502694 -13.6790 + 19 2.0000 -0.486597 -13.2410 + 20 2.0000 -0.437562 -11.9067 + 21 2.0000 -0.428388 -11.6570 + 22 2.0000 -0.420809 -11.4508 + 23 2.0000 -0.402510 -10.9529 + 24 2.0000 -0.392898 -10.6913 + 25 2.0000 -0.387806 -10.5527 + 26 2.0000 -0.373541 -10.1646 + 27 2.0000 -0.351100 -9.5539 + 28 2.0000 -0.337100 -9.1730 + 29 2.0000 -0.334915 -9.1135 + 30 2.0000 -0.317398 -8.6368 + 31 2.0000 -0.309170 -8.4129 + 32 2.0000 -0.298294 -8.1170 + 33 2.0000 -0.289419 -7.8755 + 34 2.0000 -0.284054 -7.7295 + 35 2.0000 -0.243111 -6.6154 + 36 2.0000 -0.231191 -6.2910 + 37 2.0000 -0.226393 -6.1605 + 38 0.0000 -0.042383 -1.1533 + 39 0.0000 -0.025337 -0.6894 + 40 0.0000 -0.009594 -0.2611 + 41 0.0000 0.000206 0.0056 + 42 0.0000 0.002251 0.0613 + 43 0.0000 0.007447 0.2026 + 44 0.0000 0.010941 0.2977 + 45 0.0000 0.024228 0.6593 + 46 0.0000 0.027993 0.7617 + 47 0.0000 0.035003 0.9525 + 48 0.0000 0.040042 1.0896 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.231846 + 1 C : -0.143276 + 2 C : -0.133145 + 3 C : -0.109904 + 4 C : -0.257130 + 5 C : -0.160963 + 6 C : -0.172056 + 7 C : -0.228059 + 8 C : -0.108125 + 9 C : -0.253677 + 10 H : 0.115288 + 11 H : 0.103093 + 12 H : 0.127516 + 13 H : 0.082503 + 14 H : 0.121117 + 15 H : 0.099124 + 16 H : 0.123412 + 17 H : 0.119401 + 18 H : 0.141874 + 19 H : 0.123835 + 20 H : 0.115411 + 21 H : 0.104794 + 22 H : 0.104985 + 23 H : 0.107283 + 24 H : 0.098946 + 25 H : 0.109598 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.252298 s : 3.252298 + pz : 0.985148 p : 2.916617 + px : 0.990580 + py : 0.940890 + dz2 : 0.012624 d : 0.056885 + dxz : 0.008955 + dyz : 0.011316 + dx2y2 : 0.007686 + dxy : 0.016304 + f0 : 0.000391 f : 0.005579 + f+1 : 0.000517 + f-1 : 0.001212 + f+2 : 0.000802 + f-2 : 0.000973 + f+3 : 0.000985 + f-3 : 0.000698 + g0 : 0.000032 g : 0.000467 + g+1 : 0.000039 + g-1 : 0.000070 + g+2 : 0.000066 + g-2 : 0.000020 + g+3 : 0.000086 + g-3 : 0.000067 + g+4 : 0.000052 + g-4 : 0.000035 + + 1 C s : 3.218416 s : 3.218416 + pz : 0.990135 p : 2.833472 + px : 0.960008 + py : 0.883329 + dz2 : 0.015247 d : 0.082380 + dxz : 0.016487 + dyz : 0.013161 + dx2y2 : 0.020448 + dxy : 0.017037 + f0 : 0.000632 f : 0.008433 + f+1 : 0.000820 + f-1 : 0.001735 + f+2 : 0.001168 + f-2 : 0.001343 + f+3 : 0.001190 + f-3 : 0.001545 + g0 : 0.000046 g : 0.000575 + g+1 : 0.000043 + g-1 : 0.000072 + g+2 : 0.000078 + g-2 : 0.000039 + g+3 : 0.000093 + g-3 : 0.000082 + g+4 : 0.000065 + g-4 : 0.000055 + + 2 C s : 3.479063 s : 3.479063 + pz : 0.918657 p : 2.529422 + px : 0.802479 + py : 0.808286 + dz2 : 0.024136 d : 0.115591 + dxz : 0.020960 + dyz : 0.022916 + dx2y2 : 0.023314 + dxy : 0.024263 + f0 : 0.001029 f : 0.008548 + f+1 : 0.001120 + f-1 : 0.000920 + f+2 : 0.000944 + f-2 : 0.001524 + f+3 : 0.001166 + f-3 : 0.001844 + g0 : 0.000036 g : 0.000521 + g+1 : 0.000074 + g-1 : 0.000031 + g+2 : 0.000030 + g-2 : 0.000091 + g+3 : 0.000077 + g-3 : 0.000052 + g+4 : 0.000068 + g-4 : 0.000063 + + 3 C s : 3.237926 s : 3.237926 + pz : 0.960474 p : 2.790082 + px : 0.968594 + py : 0.861014 + dz2 : 0.008730 d : 0.073071 + dxz : 0.017416 + dyz : 0.017219 + dx2y2 : 0.018032 + dxy : 0.011673 + f0 : 0.000771 f : 0.008251 + f+1 : 0.000453 + f-1 : 0.001419 + f+2 : 0.001219 + f-2 : 0.001339 + f+3 : 0.001381 + f-3 : 0.001670 + g0 : 0.000046 g : 0.000573 + g+1 : 0.000018 + g-1 : 0.000062 + g+2 : 0.000088 + g-2 : 0.000026 + g+3 : 0.000084 + g-3 : 0.000089 + g+4 : 0.000082 + g-4 : 0.000078 + + 4 C s : 3.248052 s : 3.248052 + pz : 0.992607 p : 2.946422 + px : 1.007302 + py : 0.946513 + dz2 : 0.008265 d : 0.056624 + dxz : 0.009023 + dyz : 0.012102 + dx2y2 : 0.008328 + dxy : 0.018906 + f0 : 0.000500 f : 0.005562 + f+1 : 0.000269 + f-1 : 0.001202 + f+2 : 0.000938 + f-2 : 0.000813 + f+3 : 0.001011 + f-3 : 0.000829 + g0 : 0.000033 g : 0.000470 + g+1 : 0.000016 + g-1 : 0.000057 + g+2 : 0.000076 + g-2 : 0.000015 + g+3 : 0.000065 + g-3 : 0.000083 + g+4 : 0.000073 + g-4 : 0.000052 + + 5 C s : 3.212816 s : 3.212816 + pz : 0.965738 p : 2.834300 + px : 0.914843 + py : 0.953719 + dz2 : 0.018615 d : 0.106284 + dxz : 0.023565 + dyz : 0.018385 + dx2y2 : 0.022701 + dxy : 0.023018 + f0 : 0.000898 f : 0.007120 + f+1 : 0.001050 + f-1 : 0.000733 + f+2 : 0.001029 + f-2 : 0.001283 + f+3 : 0.000978 + f-3 : 0.001149 + g0 : 0.000026 g : 0.000443 + g+1 : 0.000073 + g-1 : 0.000026 + g+2 : 0.000028 + g-2 : 0.000081 + g+3 : 0.000065 + g-3 : 0.000047 + g+4 : 0.000044 + g-4 : 0.000054 + + 6 C s : 3.268170 s : 3.268170 + pz : 0.938349 p : 2.793281 + px : 0.922642 + py : 0.932289 + dz2 : 0.012578 d : 0.103248 + dxz : 0.030218 + dyz : 0.019688 + dx2y2 : 0.015985 + dxy : 0.024779 + f0 : 0.001138 f : 0.006919 + f+1 : 0.000788 + f-1 : 0.000904 + f+2 : 0.000984 + f-2 : 0.001099 + f+3 : 0.000906 + f-3 : 0.001100 + g0 : 0.000032 g : 0.000438 + g+1 : 0.000051 + g-1 : 0.000030 + g+2 : 0.000032 + g-2 : 0.000085 + g+3 : 0.000069 + g-3 : 0.000059 + g+4 : 0.000038 + g-4 : 0.000042 + + 7 C s : 3.289017 s : 3.289017 + pz : 0.909970 p : 2.834924 + px : 0.961246 + py : 0.963709 + dz2 : 0.016400 d : 0.096892 + dxz : 0.028061 + dyz : 0.014933 + dx2y2 : 0.010494 + dxy : 0.027004 + f0 : 0.001085 f : 0.006774 + f+1 : 0.000988 + f-1 : 0.000980 + f+2 : 0.001203 + f-2 : 0.000917 + f+3 : 0.000739 + f-3 : 0.000863 + g0 : 0.000032 g : 0.000451 + g+1 : 0.000042 + g-1 : 0.000036 + g+2 : 0.000025 + g-2 : 0.000100 + g+3 : 0.000084 + g-3 : 0.000084 + g+4 : 0.000026 + g-4 : 0.000022 + + 8 C s : 3.212908 s : 3.212908 + pz : 0.944622 p : 2.807580 + px : 0.888860 + py : 0.974098 + dz2 : 0.009089 d : 0.079096 + dxz : 0.024175 + dyz : 0.005276 + dx2y2 : 0.015443 + dxy : 0.025113 + f0 : 0.000925 f : 0.007968 + f+1 : 0.000932 + f-1 : 0.000678 + f+2 : 0.001605 + f-2 : 0.000480 + f+3 : 0.001309 + f-3 : 0.002038 + g0 : 0.000037 g : 0.000573 + g+1 : 0.000068 + g-1 : 0.000014 + g+2 : 0.000044 + g-2 : 0.000048 + g+3 : 0.000113 + g-3 : 0.000029 + g+4 : 0.000108 + g-4 : 0.000111 + + 9 C s : 3.251146 s : 3.251146 + pz : 1.002320 p : 2.933618 + px : 0.924412 + py : 1.006886 + dz2 : 0.002380 d : 0.062834 + dxz : 0.018624 + dyz : 0.007807 + dx2y2 : 0.008926 + dxy : 0.025098 + f0 : 0.000977 f : 0.005607 + f+1 : 0.000595 + f-1 : 0.000190 + f+2 : 0.001123 + f-2 : 0.000391 + f+3 : 0.000950 + f-3 : 0.001381 + g0 : 0.000028 g : 0.000471 + g+1 : 0.000062 + g-1 : 0.000007 + g+2 : 0.000039 + g-2 : 0.000025 + g+3 : 0.000101 + g-3 : 0.000010 + g+4 : 0.000100 + g-4 : 0.000098 + + 10 H s : 0.837616 s : 0.837616 + pz : 0.012616 p : 0.042644 + px : 0.015965 + py : 0.014063 + dz2 : 0.000527 d : 0.004366 + dxz : 0.000640 + dyz : 0.000877 + dx2y2 : 0.001208 + dxy : 0.001115 + f0 : 0.000015 f : 0.000085 + f+1 : 0.000001 + f-1 : 0.000001 + f+2 : 0.000002 + f-2 : 0.000029 + f+3 : 0.000031 + f-3 : 0.000007 + + 11 H s : 0.847569 s : 0.847569 + pz : 0.015754 p : 0.044739 + px : 0.017063 + py : 0.011922 + dz2 : 0.001355 d : 0.004513 + dxz : 0.001284 + dyz : 0.001167 + dx2y2 : 0.000325 + dxy : 0.000383 + f0 : 0.000011 f : 0.000086 + f+1 : 0.000055 + f-1 : 0.000006 + f+2 : 0.000009 + f-2 : 0.000005 + f+3 : 0.000000 + f-3 : 0.000000 + + 12 H s : 0.828623 s : 0.828623 + pz : 0.015095 p : 0.039073 + px : 0.014813 + py : 0.009165 + dz2 : 0.001301 d : 0.004711 + dxz : 0.001391 + dyz : 0.001175 + dx2y2 : 0.000373 + dxy : 0.000470 + f0 : 0.000008 f : 0.000078 + f+1 : 0.000056 + f-1 : 0.000001 + f+2 : 0.000010 + f-2 : 0.000002 + f+3 : 0.000000 + f-3 : 0.000000 + + 13 H s : 0.854969 s : 0.854969 + pz : 0.019606 p : 0.055297 + px : 0.017990 + py : 0.017701 + dz2 : 0.002116 d : 0.007146 + dxz : 0.001983 + dyz : 0.001438 + dx2y2 : 0.000554 + dxy : 0.001054 + f0 : 0.000006 f : 0.000085 + f+1 : 0.000044 + f-1 : 0.000015 + f+2 : 0.000002 + f-2 : 0.000015 + f+3 : 0.000001 + f-3 : 0.000002 + + 14 H s : 0.832425 s : 0.832425 + pz : 0.015314 p : 0.041412 + px : 0.015726 + py : 0.010372 + dz2 : 0.001108 d : 0.004966 + dxz : 0.001472 + dyz : 0.000873 + dx2y2 : 0.000776 + dxy : 0.000736 + f0 : 0.000002 f : 0.000081 + f+1 : 0.000037 + f-1 : 0.000003 + f+2 : 0.000025 + f-2 : 0.000010 + f+3 : 0.000001 + f-3 : 0.000003 + + 15 H s : 0.849427 s : 0.849427 + pz : 0.017185 p : 0.046662 + px : 0.017532 + py : 0.011946 + dz2 : 0.001129 d : 0.004699 + dxz : 0.001260 + dyz : 0.000926 + dx2y2 : 0.000627 + dxy : 0.000758 + f0 : 0.000002 f : 0.000088 + f+1 : 0.000037 + f-1 : 0.000007 + f+2 : 0.000018 + f-2 : 0.000019 + f+3 : 0.000000 + f-3 : 0.000004 + + 16 H s : 0.829961 s : 0.829961 + pz : 0.014303 p : 0.042135 + px : 0.014607 + py : 0.013225 + dz2 : 0.000478 d : 0.004407 + dxz : 0.000767 + dyz : 0.000777 + dx2y2 : 0.001264 + dxy : 0.001121 + f0 : 0.000013 f : 0.000085 + f+1 : 0.000004 + f-1 : 0.000004 + f+2 : -0.000000 + f-2 : 0.000025 + f+3 : 0.000022 + f-3 : 0.000018 + + 17 H s : 0.832694 s : 0.832694 + pz : 0.012996 p : 0.042207 + px : 0.014713 + py : 0.014499 + dz2 : 0.000771 d : 0.005612 + dxz : 0.000760 + dyz : 0.001054 + dx2y2 : 0.001435 + dxy : 0.001591 + f0 : 0.000014 f : 0.000085 + f+1 : 0.000003 + f-1 : 0.000004 + f+2 : 0.000004 + f-2 : 0.000023 + f+3 : 0.000036 + f-3 : 0.000001 + + 18 H s : 0.811625 s : 0.811625 + pz : 0.013008 p : 0.040899 + px : 0.013437 + py : 0.014455 + dz2 : 0.001526 d : 0.005518 + dxz : 0.001380 + dyz : 0.001318 + dx2y2 : 0.000415 + dxy : 0.000879 + f0 : 0.000003 f : 0.000084 + f+1 : 0.000040 + f-1 : 0.000018 + f+2 : 0.000003 + f-2 : 0.000018 + f+3 : 0.000000 + f-3 : 0.000002 + + 19 H s : 0.827852 s : 0.827852 + pz : 0.015497 p : 0.042498 + px : 0.014280 + py : 0.012721 + dz2 : 0.000789 d : 0.005728 + dxz : 0.001049 + dyz : 0.001271 + dx2y2 : 0.001392 + dxy : 0.001227 + f0 : 0.000016 f : 0.000087 + f+1 : 0.000001 + f-1 : 0.000001 + f+2 : 0.000007 + f-2 : 0.000034 + f+3 : 0.000026 + f-3 : 0.000002 + + 20 H s : 0.837434 s : 0.837434 + pz : 0.015847 p : 0.041415 + px : 0.012209 + py : 0.013359 + dz2 : 0.001513 d : 0.005654 + dxz : 0.001349 + dyz : 0.000964 + dx2y2 : 0.000786 + dxy : 0.001041 + f0 : 0.000005 f : 0.000086 + f+1 : 0.000025 + f-1 : 0.000007 + f+2 : 0.000014 + f-2 : 0.000027 + f+3 : 0.000000 + f-3 : 0.000008 + + 21 H s : 0.846248 s : 0.846248 + pz : 0.014276 p : 0.042853 + px : 0.012972 + py : 0.015605 + dz2 : 0.000730 d : 0.006018 + dxz : 0.001008 + dyz : 0.001280 + dx2y2 : 0.001568 + dxy : 0.001432 + f0 : 0.000014 f : 0.000087 + f+1 : 0.000002 + f-1 : 0.000003 + f+2 : 0.000003 + f-2 : 0.000028 + f+3 : 0.000027 + f-3 : 0.000010 + + 22 H s : 0.845989 s : 0.845989 + pz : 0.013156 p : 0.043346 + px : 0.016069 + py : 0.014121 + dz2 : 0.001288 d : 0.005593 + dxz : 0.001109 + dyz : 0.001077 + dx2y2 : 0.000868 + dxy : 0.001251 + f0 : 0.000009 f : 0.000086 + f+1 : 0.000011 + f-1 : 0.000007 + f+2 : 0.000005 + f-2 : 0.000042 + f+3 : 0.000002 + f-3 : 0.000011 + + 23 H s : 0.844613 s : 0.844613 + pz : 0.014597 p : 0.043097 + px : 0.011593 + py : 0.016907 + dz2 : 0.000709 d : 0.004926 + dxz : 0.000780 + dyz : 0.001245 + dx2y2 : 0.001198 + dxy : 0.000994 + f0 : 0.000016 f : 0.000080 + f+1 : 0.000001 + f-1 : 0.000001 + f+2 : 0.000002 + f-2 : 0.000043 + f+3 : 0.000019 + f-3 : -0.000001 + + 24 H s : 0.851616 s : 0.851616 + pz : 0.016780 p : 0.044892 + px : 0.012394 + py : 0.015717 + dz2 : 0.000720 d : 0.004462 + dxz : 0.000771 + dyz : 0.000908 + dx2y2 : 0.001081 + dxy : 0.000982 + f0 : 0.000017 f : 0.000085 + f+1 : 0.000001 + f-1 : 0.000001 + f+2 : 0.000000 + f-2 : 0.000044 + f+3 : 0.000017 + f-3 : 0.000005 + + 25 H s : 0.841920 s : 0.841920 + pz : 0.016792 p : 0.044013 + px : 0.011841 + py : 0.015380 + dz2 : 0.000760 d : 0.004384 + dxz : 0.000673 + dyz : 0.001025 + dx2y2 : 0.000997 + dxy : 0.000929 + f0 : 0.000016 f : 0.000085 + f+1 : 0.000001 + f-1 : 0.000002 + f+2 : 0.000005 + f-2 : 0.000041 + f+3 : 0.000020 + f-3 : -0.000001 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.231724 + 1 C : 0.073490 + 2 C : -0.084708 + 3 C : 0.081497 + 4 C : 0.226827 + 5 C : 0.101989 + 6 C : 0.116042 + 7 C : 0.085573 + 8 C : 0.059872 + 9 C : 0.222600 + 10 H : -0.097055 + 11 H : -0.094554 + 12 H : -0.063735 + 13 H : -0.040176 + 14 H : -0.068419 + 15 H : -0.097975 + 16 H : -0.096295 + 17 H : -0.045932 + 18 H : -0.042740 + 19 H : -0.049998 + 20 H : -0.048104 + 21 H : -0.046802 + 22 H : -0.051902 + 23 H : -0.075560 + 24 H : -0.096550 + 25 H : -0.099108 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.570613 s : 2.570613 + pz : 0.942209 p : 2.792431 + px : 0.862447 + py : 0.987776 + dz2 : 0.086931 d : 0.365276 + dxz : 0.044177 + dyz : 0.096281 + dx2y2 : 0.051973 + dxy : 0.085915 + f0 : 0.003235 f : 0.037589 + f+1 : 0.003625 + f-1 : 0.009348 + f+2 : 0.005966 + f-2 : 0.005305 + f+3 : 0.006781 + f-3 : 0.003328 + g0 : 0.000110 g : 0.002367 + g+1 : 0.000318 + g-1 : 0.000309 + g+2 : 0.000411 + g-2 : 0.000060 + g+3 : 0.000394 + g-3 : 0.000198 + g+4 : 0.000340 + g-4 : 0.000228 + + 1 C s : 2.558382 s : 2.558382 + pz : 0.936247 p : 2.745074 + px : 0.832335 + py : 0.976492 + dz2 : 0.112594 d : 0.567129 + dxz : 0.082605 + dyz : 0.125918 + dx2y2 : 0.119319 + dxy : 0.126693 + f0 : 0.003893 f : 0.053077 + f+1 : 0.005408 + f-1 : 0.012607 + f+2 : 0.007479 + f-2 : 0.007476 + f+3 : 0.008419 + f-3 : 0.007796 + g0 : 0.000192 g : 0.002848 + g+1 : 0.000314 + g-1 : 0.000279 + g+2 : 0.000455 + g-2 : 0.000186 + g+3 : 0.000387 + g-3 : 0.000268 + g+4 : 0.000430 + g-4 : 0.000336 + + 2 C s : 2.496012 s : 2.496012 + pz : 0.931218 p : 2.781957 + px : 0.924988 + py : 0.925750 + dz2 : 0.134548 d : 0.730585 + dxz : 0.160243 + dyz : 0.122772 + dx2y2 : 0.132050 + dxy : 0.180972 + f0 : 0.008814 f : 0.073801 + f+1 : 0.010948 + f-1 : 0.009449 + f+2 : 0.008433 + f-2 : 0.011802 + f+3 : 0.010670 + f-3 : 0.013686 + g0 : 0.000182 g : 0.002354 + g+1 : 0.000323 + g-1 : 0.000198 + g+2 : 0.000152 + g-2 : 0.000328 + g+3 : 0.000296 + g-3 : 0.000248 + g+4 : 0.000287 + g-4 : 0.000339 + + 3 C s : 2.561606 s : 2.561606 + pz : 0.887259 p : 2.744229 + px : 0.867484 + py : 0.989486 + dz2 : 0.069783 d : 0.558013 + dxz : 0.086378 + dyz : 0.124725 + dx2y2 : 0.132341 + dxy : 0.144786 + f0 : 0.004109 f : 0.051799 + f+1 : 0.003658 + f-1 : 0.009511 + f+2 : 0.007292 + f-2 : 0.007935 + f+3 : 0.010392 + f-3 : 0.008903 + g0 : 0.000324 g : 0.002857 + g+1 : 0.000170 + g-1 : 0.000294 + g+2 : 0.000412 + g-2 : 0.000134 + g+3 : 0.000391 + g-3 : 0.000344 + g+4 : 0.000388 + g-4 : 0.000400 + + 4 C s : 2.568644 s : 2.568644 + pz : 0.900549 p : 2.796703 + px : 0.899324 + py : 0.996831 + dz2 : 0.052258 d : 0.367749 + dxz : 0.047987 + dyz : 0.090919 + dx2y2 : 0.063255 + dxy : 0.113331 + f0 : 0.002778 f : 0.037704 + f+1 : 0.002625 + f-1 : 0.007628 + f+2 : 0.005914 + f-2 : 0.005566 + f+3 : 0.008011 + f-3 : 0.005182 + g0 : 0.000246 g : 0.002373 + g+1 : 0.000163 + g-1 : 0.000282 + g+2 : 0.000375 + g-2 : 0.000084 + g+3 : 0.000325 + g-3 : 0.000340 + g+4 : 0.000344 + g-4 : 0.000214 + + 5 C s : 2.485424 s : 2.485424 + pz : 0.923285 p : 2.765380 + px : 0.915903 + py : 0.926192 + dz2 : 0.105938 d : 0.586201 + dxz : 0.139054 + dyz : 0.094947 + dx2y2 : 0.097135 + dxy : 0.149126 + f0 : 0.007505 f : 0.059226 + f+1 : 0.009446 + f-1 : 0.006911 + f+2 : 0.007664 + f-2 : 0.009508 + f+3 : 0.009672 + f-3 : 0.008521 + g0 : 0.000093 g : 0.001780 + g+1 : 0.000286 + g-1 : 0.000194 + g+2 : 0.000124 + g-2 : 0.000217 + g+3 : 0.000261 + g-3 : 0.000183 + g+4 : 0.000165 + g-4 : 0.000258 + + 6 C s : 2.492677 s : 2.492677 + pz : 0.908826 p : 2.749661 + px : 0.924283 + py : 0.916552 + dz2 : 0.082631 d : 0.581518 + dxz : 0.148700 + dyz : 0.122875 + dx2y2 : 0.083892 + dxy : 0.143420 + f0 : 0.009088 f : 0.058363 + f+1 : 0.007519 + f-1 : 0.006808 + f+2 : 0.008057 + f-2 : 0.010487 + f+3 : 0.008025 + f-3 : 0.008378 + g0 : 0.000176 g : 0.001739 + g+1 : 0.000162 + g-1 : 0.000201 + g+2 : 0.000209 + g-2 : 0.000203 + g+3 : 0.000239 + g-3 : 0.000177 + g+4 : 0.000153 + g-4 : 0.000218 + + 7 C s : 2.493431 s : 2.493431 + pz : 0.914215 p : 2.776812 + px : 0.936254 + py : 0.926343 + dz2 : 0.094498 d : 0.582349 + dxz : 0.146059 + dyz : 0.132790 + dx2y2 : 0.063098 + dxy : 0.145904 + f0 : 0.009106 f : 0.060029 + f+1 : 0.007798 + f-1 : 0.008114 + f+2 : 0.008847 + f-2 : 0.010297 + f+3 : 0.008032 + f-3 : 0.007834 + g0 : 0.000189 g : 0.001806 + g+1 : 0.000198 + g-1 : 0.000194 + g+2 : 0.000186 + g-2 : 0.000240 + g+3 : 0.000205 + g-3 : 0.000278 + g+4 : 0.000187 + g-4 : 0.000130 + + 8 C s : 2.563552 s : 2.563552 + pz : 0.836334 p : 2.756862 + px : 1.037969 + py : 0.882559 + dz2 : 0.054946 d : 0.564073 + dxz : 0.139881 + dyz : 0.062817 + dx2y2 : 0.125033 + dxy : 0.181395 + f0 : 0.005629 f : 0.052804 + f+1 : 0.005786 + f-1 : 0.003981 + f+2 : 0.009012 + f-2 : 0.005727 + f+3 : 0.008423 + f-3 : 0.014247 + g0 : 0.000295 g : 0.002838 + g+1 : 0.000374 + g-1 : 0.000114 + g+2 : 0.000148 + g-2 : 0.000391 + g+3 : 0.000514 + g-3 : 0.000179 + g+4 : 0.000392 + g-4 : 0.000432 + + 9 C s : 2.574312 s : 2.574312 + pz : 0.858674 p : 2.795740 + px : 1.022450 + py : 0.914617 + dz2 : 0.021266 d : 0.367452 + dxz : 0.098760 + dyz : 0.028460 + dx2y2 : 0.076352 + dxy : 0.142614 + f0 : 0.005331 f : 0.037531 + f+1 : 0.003422 + f-1 : 0.000968 + f+2 : 0.005588 + f-2 : 0.004653 + f+3 : 0.007325 + f-3 : 0.010244 + g0 : 0.000234 g : 0.002365 + g+1 : 0.000383 + g-1 : 0.000076 + g+2 : 0.000123 + g-2 : 0.000276 + g+3 : 0.000511 + g-3 : 0.000035 + g+4 : 0.000339 + g-4 : 0.000389 + + 10 H s : 0.792334 s : 0.792334 + pz : 0.068115 p : 0.241487 + px : 0.085074 + py : 0.088298 + dz2 : 0.008847 d : 0.061605 + dxz : 0.008578 + dyz : 0.012013 + dx2y2 : 0.017351 + dxy : 0.014815 + f0 : 0.000125 f : 0.001628 + f+1 : 0.000151 + f-1 : 0.000235 + f+2 : 0.000147 + f-2 : 0.000291 + f+3 : 0.000288 + f-3 : 0.000391 + + 11 H s : 0.787178 s : 0.787178 + pz : 0.108641 p : 0.243732 + px : 0.078158 + py : 0.056932 + dz2 : 0.019300 d : 0.062024 + dxz : 0.016389 + dyz : 0.016573 + dx2y2 : 0.004379 + dxy : 0.005384 + f0 : 0.000445 f : 0.001620 + f+1 : 0.000348 + f-1 : 0.000288 + f+2 : 0.000216 + f-2 : 0.000260 + f+3 : 0.000028 + f-3 : 0.000034 + + 12 H s : 0.767447 s : 0.767447 + pz : 0.107264 p : 0.231334 + px : 0.072158 + py : 0.051911 + dz2 : 0.019166 d : 0.063287 + dxz : 0.017749 + dyz : 0.016112 + dx2y2 : 0.004687 + dxy : 0.005573 + f0 : 0.000429 f : 0.001667 + f+1 : 0.000384 + f-1 : 0.000279 + f+2 : 0.000240 + f-2 : 0.000268 + f+3 : 0.000031 + f-3 : 0.000036 + + 13 H s : 0.730383 s : 0.730383 + pz : 0.103317 p : 0.239686 + px : 0.071068 + py : 0.065300 + dz2 : 0.020973 d : 0.068358 + dxz : 0.018311 + dyz : 0.016219 + dx2y2 : 0.004939 + dxy : 0.007916 + f0 : 0.000438 f : 0.001749 + f+1 : 0.000385 + f-1 : 0.000291 + f+2 : 0.000248 + f-2 : 0.000298 + f+3 : 0.000045 + f-3 : 0.000045 + + 14 H s : 0.770286 s : 0.770286 + pz : 0.091907 p : 0.232973 + px : 0.086759 + py : 0.054307 + dz2 : 0.015795 d : 0.063484 + dxz : 0.016442 + dyz : 0.011841 + dx2y2 : 0.009315 + dxy : 0.010091 + f0 : 0.000258 f : 0.001675 + f+1 : 0.000378 + f-1 : 0.000136 + f+2 : 0.000336 + f-2 : 0.000336 + f+3 : 0.000117 + f-3 : 0.000114 + + 15 H s : 0.782511 s : 0.782511 + pz : 0.097321 p : 0.251531 + px : 0.091400 + py : 0.062809 + dz2 : 0.016291 d : 0.062303 + dxz : 0.014758 + dyz : 0.012591 + dx2y2 : 0.008738 + dxy : 0.009925 + f0 : 0.000269 f : 0.001630 + f+1 : 0.000342 + f-1 : 0.000166 + f+2 : 0.000308 + f-2 : 0.000331 + f+3 : 0.000110 + f-3 : 0.000106 + + 16 H s : 0.790657 s : 0.790657 + pz : 0.068472 p : 0.242148 + px : 0.090547 + py : 0.083129 + dz2 : 0.007570 d : 0.061855 + dxz : 0.010147 + dyz : 0.010509 + dx2y2 : 0.018495 + dxy : 0.015132 + f0 : 0.000141 f : 0.001636 + f+1 : 0.000158 + f-1 : 0.000177 + f+2 : 0.000121 + f-2 : 0.000310 + f+3 : 0.000349 + f-3 : 0.000379 + + 17 H s : 0.740662 s : 0.740662 + pz : 0.067851 p : 0.237411 + px : 0.073179 + py : 0.096381 + dz2 : 0.009030 d : 0.066159 + dxz : 0.008890 + dyz : 0.013473 + dx2y2 : 0.018244 + dxy : 0.016523 + f0 : 0.000126 f : 0.001700 + f+1 : 0.000140 + f-1 : 0.000253 + f+2 : 0.000166 + f-2 : 0.000289 + f+3 : 0.000297 + f-3 : 0.000428 + + 18 H s : 0.741000 s : 0.741000 + pz : 0.099015 p : 0.233951 + px : 0.069662 + py : 0.065274 + dz2 : 0.019783 d : 0.066088 + dxz : 0.017005 + dyz : 0.016449 + dx2y2 : 0.005047 + dxy : 0.007804 + f0 : 0.000404 f : 0.001700 + f+1 : 0.000339 + f-1 : 0.000308 + f+2 : 0.000243 + f-2 : 0.000314 + f+3 : 0.000045 + f-3 : 0.000047 + + 19 H s : 0.744637 s : 0.744637 + pz : 0.070039 p : 0.237827 + px : 0.077150 + py : 0.090638 + dz2 : 0.009952 d : 0.065841 + dxz : 0.009987 + dyz : 0.014479 + dx2y2 : 0.016376 + dxy : 0.015046 + f0 : 0.000117 f : 0.001693 + f+1 : 0.000168 + f-1 : 0.000260 + f+2 : 0.000246 + f-2 : 0.000319 + f+3 : 0.000236 + f-3 : 0.000347 + + 20 H s : 0.748683 s : 0.748683 + pz : 0.084574 p : 0.231960 + px : 0.081312 + py : 0.066074 + dz2 : 0.017416 d : 0.065766 + dxz : 0.015501 + dyz : 0.011213 + dx2y2 : 0.009563 + dxy : 0.012073 + f0 : 0.000220 f : 0.001696 + f+1 : 0.000387 + f-1 : 0.000182 + f+2 : 0.000329 + f-2 : 0.000311 + f+3 : 0.000136 + f-3 : 0.000131 + + 21 H s : 0.747596 s : 0.747596 + pz : 0.065286 p : 0.231606 + px : 0.078892 + py : 0.087429 + dz2 : 0.008099 d : 0.065897 + dxz : 0.010910 + dyz : 0.012723 + dx2y2 : 0.018842 + dxy : 0.015323 + f0 : 0.000133 f : 0.001703 + f+1 : 0.000156 + f-1 : 0.000198 + f+2 : 0.000210 + f-2 : 0.000309 + f+3 : 0.000336 + f-3 : 0.000360 + + 22 H s : 0.742858 s : 0.742858 + pz : 0.081048 p : 0.241708 + px : 0.086866 + py : 0.073793 + dz2 : 0.014668 d : 0.065657 + dxz : 0.013888 + dyz : 0.012278 + dx2y2 : 0.011681 + dxy : 0.013143 + f0 : 0.000148 f : 0.001680 + f+1 : 0.000301 + f-1 : 0.000228 + f+2 : 0.000330 + f-2 : 0.000319 + f+3 : 0.000196 + f-3 : 0.000158 + + 23 H s : 0.772473 s : 0.772473 + pz : 0.076691 p : 0.238157 + px : 0.072060 + py : 0.089405 + dz2 : 0.010607 d : 0.063265 + dxz : 0.010331 + dyz : 0.013293 + dx2y2 : 0.015339 + dxy : 0.013695 + f0 : 0.000106 f : 0.001665 + f+1 : 0.000179 + f-1 : 0.000264 + f+2 : 0.000298 + f-2 : 0.000298 + f+3 : 0.000232 + f-3 : 0.000288 + + 24 H s : 0.790755 s : 0.790755 + pz : 0.079849 p : 0.242345 + px : 0.071768 + py : 0.090728 + dz2 : 0.010641 d : 0.061832 + dxz : 0.010500 + dyz : 0.011591 + dx2y2 : 0.015522 + dxy : 0.013579 + f0 : 0.000099 f : 0.001617 + f+1 : 0.000200 + f-1 : 0.000235 + f+2 : 0.000265 + f-2 : 0.000291 + f+3 : 0.000242 + f-3 : 0.000285 + + 25 H s : 0.793955 s : 0.793955 + pz : 0.081706 p : 0.241975 + px : 0.066064 + py : 0.094205 + dz2 : 0.011144 d : 0.061550 + dxz : 0.009652 + dyz : 0.012787 + dx2y2 : 0.014370 + dxy : 0.013597 + f0 : 0.000103 f : 0.001627 + f+1 : 0.000164 + f-1 : 0.000289 + f+2 : 0.000279 + f-2 : 0.000298 + f+3 : 0.000221 + f-3 : 0.000274 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.2318 6.0000 -0.2318 3.8492 3.8492 0.0000 + 1 C 6.1433 6.0000 -0.1433 3.8095 3.8095 0.0000 + 2 C 6.1331 6.0000 -0.1331 3.6419 3.6419 0.0000 + 3 C 6.1099 6.0000 -0.1099 3.7379 3.7379 -0.0000 + 4 C 6.2571 6.0000 -0.2571 3.8899 3.8899 -0.0000 + 5 C 6.1610 6.0000 -0.1610 3.6418 3.6418 0.0000 + 6 C 6.1721 6.0000 -0.1721 3.7012 3.7012 -0.0000 + 7 C 6.2281 6.0000 -0.2281 3.8881 3.8881 -0.0000 + 8 C 6.1081 6.0000 -0.1081 3.8166 3.8166 0.0000 + 9 C 6.2537 6.0000 -0.2537 3.8824 3.8824 0.0000 + 10 H 0.8847 1.0000 0.1153 1.0236 1.0236 0.0000 + 11 H 0.8969 1.0000 0.1031 1.0333 1.0333 0.0000 + 12 H 0.8725 1.0000 0.1275 1.0121 1.0121 0.0000 + 13 H 0.9175 1.0000 0.0825 1.0136 1.0136 -0.0000 + 14 H 0.8789 1.0000 0.1211 1.0152 1.0152 -0.0000 + 15 H 0.9009 1.0000 0.0991 1.0313 1.0313 -0.0000 + 16 H 0.8766 1.0000 0.1234 1.0211 1.0211 -0.0000 + 17 H 0.8806 1.0000 0.1194 1.0169 1.0169 0.0000 + 18 H 0.8581 1.0000 0.1419 0.9998 0.9998 -0.0000 + 19 H 0.8762 1.0000 0.1238 0.9980 0.9980 -0.0000 + 20 H 0.8846 1.0000 0.1154 1.0205 1.0205 0.0000 + 21 H 0.8952 1.0000 0.1048 1.0123 1.0123 0.0000 + 22 H 0.8950 1.0000 0.1050 1.0044 1.0044 0.0000 + 23 H 0.8927 1.0000 0.1073 1.0108 1.0108 0.0000 + 24 H 0.9011 1.0000 0.0989 1.0407 1.0407 0.0000 + 25 H 0.8904 1.0000 0.1096 1.0297 1.0297 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.7913 B( 0-C , 10-H ) : 1.0024 B( 0-C , 11-H ) : 1.0063 +B( 1-C , 2-C ) : 0.9872 B( 1-C , 12-H ) : 0.9891 B( 2-C , 3-C ) : 0.9258 +B( 2-C , 5-C ) : 0.7211 B( 2-C , 13-H ) : 0.9580 B( 3-C , 4-C ) : 1.8076 +B( 3-C , 14-H ) : 1.0032 B( 4-C , 15-H ) : 1.0062 B( 4-C , 16-H ) : 0.9979 +B( 5-C , 6-C ) : 0.8892 B( 5-C , 17-H ) : 0.9819 B( 5-C , 18-H ) : 0.9829 +B( 6-C , 7-C ) : 0.8874 B( 6-C , 19-H ) : 0.9774 B( 6-C , 20-H ) : 0.9818 +B( 7-C , 8-C ) : 0.9906 B( 7-C , 21-H ) : 0.9844 B( 7-C , 22-H ) : 0.9573 +B( 8-C , 9-C ) : 1.8117 B( 8-C , 23-H ) : 1.0016 B( 9-C , 24-H ) : 1.0099 +B( 9-C , 25-H ) : 1.0068 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 1 min 51 sec + +Total time .... 111.416 sec +Sum of individual times .... 106.375 sec ( 95.5%) + +SCF preparation .... 0.741 sec ( 0.7%) +Fock matrix formation .... 96.241 sec ( 86.4%) + Startup .... 0.216 sec ( 0.2% of F) + Split-RI-J .... 58.614 sec ( 60.9% of F) + XC integration .... 41.585 sec ( 43.2% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 2.477 sec ( 6.0% of XC) + Density eval. .... 13.741 sec ( 33.0% of XC) + XC-Functional eval. .... 0.179 sec ( 0.4% of XC) + XC-Potential eval. .... 19.177 sec ( 46.1% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.839 sec ( 0.8%) +Total Energy calculation .... 0.380 sec ( 0.3%) +Population analysis .... 0.328 sec ( 0.3%) +Orbital Transformation .... 1.219 sec ( 1.1%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 4.203 sec ( 3.8%) +SOSCF solution .... 2.426 sec ( 2.2%) +Finished LeanSCF after 111.5 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 162.2 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 26 +Number of basis functions ... 1248 +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 ( 26 nuclei) + +Tau option for meta-GGA DFT with GIAOs ... Dobson +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.1362, -0.0392, 0.1883) +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 ( 0.5 sec) + Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 37.7 sec) + DFT XC-terms ... done ( 53.6 sec) + Extracting occupied and virtual blocks ... + Operator 0 NO= 38 NV=1210 + 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 ( 0.8 sec) + Calculating the xc-kernel ... done ( 0.0 sec) + Building VXC[dS/dB_ij] ... done ( 6.2 sec) + Transforming to MO basis ... done + Summing VXC[dS/dB_ij] into RHS contribs.... done + GIAO Right hand sides done (100.0 sec) + + +Property integrals calculated in 100.2 sec + +Maximum memory used throughout the entire PROPINT-calculation: 352.7 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -390.859890707485 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 26 +Number of basis functions ... 1248 +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 ... -0.136173 -0.039234 0.188270 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 78 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 ... 1248 +Dimension of the CPSCF-problem ... 45980 +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 = 1.7567e-01 ( 1.7 sec 0/ 3 done) + ITERATION 1: ||err||_max = 2.0621e-03 ( 1.7 sec 0/ 3 done) + ITERATION 2: ||err||_max = 2.4087e-05 ( 1.7 sec 3/ 3 done) + +CP-SCF equations solved in 5.2 sec +Response densities calculated in 0.2 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 201.8 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 26 +Number of basis functions ... 1248 +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 ... -0.136173 -0.039234 0.188270 + +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 ( 26 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 : -390.8598907074850217 Eh +Basis : AO + X Y Z +Electronic contribution: -1.981453497 -0.475607637 -0.801887378 +Nuclear contribution : 1.918752499 0.552825192 0.904768192 + ----------------------------------------- +Total Dipole Moment : -0.062700997 0.077217555 0.102880814 + ----------------------------------------- +Magnitude (a.u.) : 0.143102858 +Magnitude (Debye) : 0.363738558 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.057249 0.024550 0.019888 +Rotational constants in MHz : 1716.290174 735.994589 596.213126 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 0.052897 0.091603 0.096381 +x,y,z [Debye]: 0.134453 0.232836 0.244981 + + + +Dipole moment calculation done in 0.1 sec +GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 2.8 sec) +------------------- +CHEMICAL SHIELDINGS (ppm) +------------------- + +Method : SCF +Type of density : Electron Density +Type of derivative : Magnetic Field (with GIAOs) (Direction=X) +Multiplicity : 1 +Irrep : 0 +Basis : AO + -------------- + Nucleus 0C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 244.730 -9.174 -7.606 + -13.663 264.744 -13.516 + -7.668 -10.908 255.525 + +Paramagnetic contribution to the shielding tensor (ppm): + -168.578 55.311 89.655 + 57.819 -190.726 -2.890 + 92.347 -9.361 -227.279 + +Total shielding tensor (ppm): + 76.152 46.137 82.049 + 44.156 74.018 -16.406 + 84.679 -20.269 28.246 + + + Diagonalized sT*s matrix: + + sDSO 257.927 273.902 233.171 iso= 255.000 + sPSO -306.175 -195.807 -84.601 iso= -195.528 + --------------- --------------- --------------- + Total -48.248 78.095 148.570 iso= 59.472 + + Orientation: + X 0.5884583 0.1466511 0.7951166 + Y -0.2575995 -0.8981595 0.3563032 + Z -0.7663938 0.4144912 0.4907521 + + -------------- + Nucleus 1C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 251.867 -7.876 -7.943 + -9.786 271.125 -4.772 + -12.107 -9.934 256.200 + +Paramagnetic contribution to the shielding tensor (ppm): + -196.408 48.604 106.594 + 56.078 -224.159 -2.763 + 105.028 7.271 -268.268 + +Total shielding tensor (ppm): + 55.459 40.728 98.651 + 46.292 46.966 -7.535 + 92.922 -2.662 -12.068 + + + Diagonalized sT*s matrix: + + sDSO 275.205 264.205 239.782 iso= 259.731 + sPSO -235.192 -349.505 -104.138 iso= -229.612 + --------------- --------------- --------------- + Total 40.013 -85.300 135.643 iso= 30.119 + + Orientation: + X 0.2165081 0.5910228 0.7770562 + Y -0.9260949 -0.1275757 0.3550673 + Z 0.3089863 -0.7965027 0.5197220 + + -------------- + Nucleus 2C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 248.234 -0.273 8.344 + 3.749 246.216 8.913 + 7.671 9.546 235.670 + +Paramagnetic contribution to the shielding tensor (ppm): + -113.241 -8.227 -13.038 + -7.693 -115.915 3.980 + -12.436 5.708 -114.843 + +Total shielding tensor (ppm): + 134.993 -8.500 -4.694 + -3.944 130.301 12.893 + -4.765 15.255 120.827 + + + Diagonalized sT*s matrix: + + sDSO 230.535 254.937 244.648 iso= 243.374 + sPSO -119.821 -125.501 -98.677 iso= -114.666 + --------------- --------------- --------------- + Total 110.714 129.436 145.971 iso= 128.707 + + Orientation: + X 0.0045711 0.8184747 -0.5745244 + Y -0.5774869 0.4712048 0.6666895 + Z 0.8163871 0.3287329 0.4748123 + + -------------- + Nucleus 3C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 251.740 9.625 7.334 + 11.353 269.062 -3.375 + 19.574 -6.130 248.390 + +Paramagnetic contribution to the shielding tensor (ppm): + -241.798 -39.938 -113.460 + -48.586 -218.688 18.353 + -123.586 18.760 -220.435 + +Total shielding tensor (ppm): + 9.941 -30.313 -106.127 + -37.233 50.373 14.978 + -104.012 12.630 27.955 + + + Diagonalized sT*s matrix: + + sDSO 271.344 264.365 233.483 iso= 256.397 + sPSO -232.046 -352.480 -96.395 iso= -226.974 + --------------- --------------- --------------- + Total 39.298 -88.115 137.087 iso= 29.423 + + Orientation: + X 0.1764363 -0.7369957 -0.6524627 + Y 0.9363385 -0.0787494 0.3421530 + Z -0.3035463 -0.6712942 0.6761832 + + -------------- + Nucleus 4C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 245.540 7.620 11.098 + 10.577 267.026 -13.310 + 13.451 -10.210 245.223 + +Paramagnetic contribution to the shielding tensor (ppm): + -198.686 -47.134 -103.797 + -57.560 -196.466 12.550 + -105.398 13.164 -171.603 + +Total shielding tensor (ppm): + 46.855 -39.514 -92.699 + -46.983 70.560 -0.760 + -91.947 2.953 73.620 + + + Diagonalized sT*s matrix: + + sDSO 259.054 271.070 227.665 iso= 252.597 + sPSO -299.412 -202.884 -64.459 iso= -188.918 + --------------- --------------- --------------- + Total -40.357 68.186 163.206 iso= 63.678 + + Orientation: + X -0.7374949 -0.1082028 -0.6666284 + Y -0.4058875 0.8599373 0.3094563 + Z -0.5397745 -0.4987986 0.6781176 + + -------------- + Nucleus 5C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 252.260 6.230 8.414 + 5.200 252.213 2.915 + 6.567 1.805 248.794 + +Paramagnetic contribution to the shielding tensor (ppm): + -96.279 -9.904 -2.811 + -1.230 -107.814 -5.460 + -1.716 -4.840 -98.223 + +Total shielding tensor (ppm): + 155.980 -3.674 5.603 + 3.969 144.398 -2.545 + 4.851 -3.035 150.571 + + + Diagonalized sT*s matrix: + + sDSO 250.363 246.165 256.738 iso= 251.089 + sPSO -107.429 -97.431 -97.457 iso= -100.772 + --------------- --------------- --------------- + Total 142.934 148.734 159.281 iso= 150.316 + + Orientation: + X -0.1800363 -0.5122234 0.8397703 + Y 0.8737781 -0.4753725 -0.1026294 + Z 0.4517729 0.7152959 0.5331539 + + -------------- + Nucleus 6C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 245.110 8.189 -2.501 + 7.551 249.361 2.946 + -0.858 0.194 250.569 + +Paramagnetic contribution to the shielding tensor (ppm): + -93.731 -4.853 -3.835 + 2.933 -110.009 -6.827 + -4.103 -3.772 -99.672 + +Total shielding tensor (ppm): + 151.379 3.337 -6.336 + 10.484 139.352 -3.882 + -4.961 -3.578 150.897 + + + Diagonalized sT*s matrix: + + sDSO 243.704 249.017 252.319 iso= 248.347 + sPSO -107.586 -103.162 -92.664 iso= -101.137 + --------------- --------------- --------------- + Total 136.118 145.855 159.655 iso= 147.209 + + Orientation: + X 0.3732618 0.5920811 -0.7142238 + Y -0.9238011 0.1664681 -0.3447896 + Z -0.0852479 0.7884975 0.6091013 + + -------------- + Nucleus 7C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 248.186 0.369 -6.811 + -0.672 247.428 -2.254 + -11.630 0.534 251.366 + +Paramagnetic contribution to the shielding tensor (ppm): + -108.115 -8.064 -3.626 + -2.519 -96.425 12.995 + -3.406 6.980 -111.250 + +Total shielding tensor (ppm): + 140.071 -7.695 -10.437 + -3.191 151.002 10.741 + -15.037 7.513 140.116 + + + Diagonalized sT*s matrix: + + sDSO 241.146 252.638 253.195 iso= 248.993 + sPSO -114.126 -110.819 -90.845 iso= -105.263 + --------------- --------------- --------------- + Total 127.020 141.820 162.350 iso= 143.730 + + Orientation: + X 0.6568250 -0.5799807 0.4818748 + Y -0.1392669 -0.7213685 -0.6784041 + Z 0.7410706 0.3784836 -0.5545850 + + -------------- + Nucleus 8C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 270.147 -4.208 -3.203 + -5.211 251.416 10.691 + -6.295 8.028 250.638 + +Paramagnetic contribution to the shielding tensor (ppm): + -238.765 -13.642 -9.255 + -19.847 -252.168 -125.775 + -11.183 -123.164 -180.465 + +Total shielding tensor (ppm): + 31.382 -17.851 -12.458 + -25.058 -0.752 -115.084 + -17.478 -115.135 70.173 + + + Diagonalized sT*s matrix: + + sDSO 272.967 257.280 241.954 iso= 257.400 + sPSO -236.836 -347.772 -86.791 iso= -223.800 + --------------- --------------- --------------- + Total 36.131 -90.492 155.163 iso= 33.601 + + Orientation: + X 0.9582053 0.2860075 0.0065133 + Y -0.2263227 0.7717774 -0.5942540 + Z -0.1749879 0.5679432 0.8042511 + + -------------- + Nucleus 9C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 272.801 0.345 -2.951 + -1.658 246.803 16.124 + -1.982 13.252 235.832 + +Paramagnetic contribution to the shielding tensor (ppm): + -191.867 -4.952 -0.545 + -2.006 -224.383 -108.965 + -0.714 -107.560 -159.291 + +Total shielding tensor (ppm): + 80.934 -4.607 -3.495 + -3.664 22.420 -92.840 + -2.697 -94.308 76.541 + + + Diagonalized sT*s matrix: + + sDSO 256.750 272.983 225.702 iso= 251.812 + sPSO -304.829 -191.888 -78.824 iso= -191.847 + --------------- --------------- --------------- + Total -48.079 81.096 146.878 iso= 59.965 + + Orientation: + X 0.0586520 0.9982785 0.0002153 + Y 0.7934713 -0.0464881 -0.6068296 + Z 0.6057749 -0.0357626 0.7948319 + + -------------- + Nucleus 10H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 26.244 -10.202 -6.496 + -15.068 34.157 -2.072 + -9.258 -0.593 24.240 + +Paramagnetic contribution to the shielding tensor (ppm): + -1.000 9.227 7.415 + 13.239 -5.464 1.203 + 10.886 -1.745 -0.303 + +Total shielding tensor (ppm): + 25.244 -0.976 0.919 + -1.829 28.693 -0.869 + 1.628 -2.338 23.938 + + + Diagonalized sT*s matrix: + + sDSO 31.805 13.531 39.304 iso= 28.214 + sPSO -8.740 11.442 -9.470 iso= -2.256 + --------------- --------------- --------------- + Total 23.066 24.974 29.834 iso= 25.958 + + Orientation: + X -0.4203987 -0.8307201 0.3649232 + Y 0.1326402 -0.4541364 -0.8810032 + Z 0.8975921 -0.3219691 0.3011053 + + -------------- + Nucleus 11H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 29.100 -1.183 -5.840 + -1.726 29.229 -6.790 + -4.774 -4.172 40.485 + +Paramagnetic contribution to the shielding tensor (ppm): + -3.736 0.100 8.394 + 1.538 -1.300 3.286 + 6.528 2.507 -16.004 + +Total shielding tensor (ppm): + 25.363 -1.083 2.555 + -0.187 27.929 -3.503 + 1.755 -1.665 24.481 + + + Diagonalized sT*s matrix: + + sDSO 38.249 24.840 35.724 iso= 32.938 + sPSO -16.055 0.834 -5.820 iso= -7.013 + --------------- --------------- --------------- + Total 22.195 25.674 29.904 iso= 25.924 + + Orientation: + X -0.4931774 -0.8003554 0.3408920 + Y 0.3310063 -0.5350321 -0.7772872 + Z 0.8044942 -0.2705031 0.5287884 + + -------------- + Nucleus 12H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 30.990 0.539 -9.703 + -3.556 28.571 -1.441 + -14.650 -5.234 36.816 + +Paramagnetic contribution to the shielding tensor (ppm): + -4.433 -2.714 10.588 + 2.583 -1.248 0.725 + 14.811 5.971 -13.353 + +Total shielding tensor (ppm): + 26.557 -2.175 0.885 + -0.972 27.322 -0.716 + 0.161 0.737 23.463 + + + Diagonalized sT*s matrix: + + sDSO 41.780 24.359 30.239 iso= 32.126 + sPSO -18.423 1.050 -1.662 iso= -6.345 + --------------- --------------- --------------- + Total 23.357 25.408 28.577 iso= 25.781 + + Orientation: + X -0.2044511 -0.7632983 0.6128421 + Y -0.0639042 -0.6143234 -0.7864624 + Z 0.9767886 -0.1999563 0.0768212 + + -------------- + Nucleus 13H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 37.559 1.728 -2.664 + 5.404 32.009 0.804 + -3.873 2.050 40.752 + +Paramagnetic contribution to the shielding tensor (ppm): + -8.962 0.588 2.045 + -4.688 -5.943 -0.955 + 4.412 -3.956 -11.107 + +Total shielding tensor (ppm): + 28.598 2.315 -0.619 + 0.716 26.066 -0.151 + 0.539 -1.906 29.646 + + + Diagonalized sT*s matrix: + + sDSO 31.936 37.182 41.204 iso= 36.774 + sPSO -6.765 -8.142 -11.104 iso= -8.670 + --------------- --------------- --------------- + Total 25.171 29.040 30.099 iso= 28.103 + + Orientation: + X -0.4030647 0.8347870 -0.3750593 + Y 0.8878771 0.2573536 -0.3813703 + Z 0.2218401 0.4867235 0.8449185 + + -------------- + Nucleus 14H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 33.743 -0.551 9.040 + 4.456 27.493 -1.147 + 14.959 -5.349 31.859 + +Paramagnetic contribution to the shielding tensor (ppm): + -9.809 2.805 -8.875 + -2.848 -0.006 1.014 + -14.764 5.943 -8.009 + +Total shielding tensor (ppm): + 23.935 2.254 0.165 + 1.608 27.487 -0.134 + 0.195 0.594 23.850 + + + Diagonalized sT*s matrix: + + sDSO 29.037 33.953 30.106 iso= 31.032 + sPSO -5.957 -10.113 -1.753 iso= -5.941 + --------------- --------------- --------------- + Total 23.080 23.839 28.353 iso= 25.091 + + Orientation: + X 0.9158871 -0.0656438 0.3960324 + Y -0.3898770 0.0895783 0.9164997 + Z -0.0956385 -0.9938142 0.0564506 + + -------------- + Nucleus 15H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 30.013 0.402 5.357 + -0.059 33.017 -5.529 + 6.477 -3.759 34.270 + +Paramagnetic contribution to the shielding tensor (ppm): + -5.736 2.143 -6.734 + 0.786 -2.906 3.220 + -7.159 3.295 -10.520 + +Total shielding tensor (ppm): + 24.277 2.544 -1.377 + 0.727 30.111 -2.309 + -0.682 -0.464 23.750 + + + Diagonalized sT*s matrix: + + sDSO 38.094 24.849 34.357 iso= 32.433 + sPSO -15.140 -0.560 -3.462 iso= -6.387 + --------------- --------------- --------------- + Total 22.954 24.289 30.895 iso= 26.046 + + Orientation: + X 0.6002724 0.7602396 0.2484124 + Y 0.0433958 -0.3410965 0.9390261 + Z 0.7986174 -0.5528914 -0.2377421 + + -------------- + Nucleus 16H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 27.109 10.860 7.687 + 13.954 33.852 -2.258 + 11.237 -1.454 19.050 + +Paramagnetic contribution to the shielding tensor (ppm): + -2.341 -10.129 -8.090 + -12.611 -5.092 1.685 + -12.086 0.080 5.556 + +Total shielding tensor (ppm): + 24.768 0.731 -0.404 + 1.343 28.760 -0.572 + -0.849 -1.374 24.605 + + + Diagonalized sT*s matrix: + + sDSO 31.793 9.871 38.346 iso= 26.670 + sPSO -7.738 14.936 -9.076 iso= -0.626 + --------------- --------------- --------------- + Total 24.055 24.807 29.271 iso= 26.044 + + Orientation: + X 0.6443084 0.7210131 0.2549642 + Y 0.0055237 -0.3377673 0.9412134 + Z 0.7647458 -0.6050234 -0.2216090 + + -------------- + Nucleus 17H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 34.425 -5.039 -4.618 + -5.735 41.095 6.093 + 0.500 4.548 33.146 + +Paramagnetic contribution to the shielding tensor (ppm): + -3.724 3.477 4.850 + 4.741 -8.828 -5.008 + -1.892 -4.084 -8.435 + +Total shielding tensor (ppm): + 30.701 -1.561 0.231 + -0.994 32.268 1.085 + -1.391 0.464 24.711 + + + Diagonalized sT*s matrix: + + sDSO 32.045 31.413 45.208 iso= 36.222 + sPSO -7.445 -1.426 -12.115 iso= -6.995 + --------------- --------------- --------------- + Total 24.600 29.987 33.093 iso= 29.227 + + Orientation: + X 0.0607730 -0.8709617 0.4875781 + Y -0.0934107 -0.4912999 -0.8659670 + Z 0.9937711 0.0070824 -0.1112149 + + -------------- + Nucleus 18H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 30.621 2.411 -5.485 + 0.224 30.643 -2.879 + -6.606 -2.543 41.912 + +Paramagnetic contribution to the shielding tensor (ppm): + -2.179 0.433 4.327 + 3.478 -1.914 0.343 + 5.477 -0.520 -9.829 + +Total shielding tensor (ppm): + 28.442 2.843 -1.158 + 3.702 28.730 -2.536 + -1.129 -3.063 32.083 + + + Diagonalized sT*s matrix: + + sDSO 30.518 29.720 42.938 iso= 34.392 + sPSO -5.420 -0.419 -8.083 iso= -4.641 + --------------- --------------- --------------- + Total 25.098 29.301 34.856 iso= 29.752 + + Orientation: + X 0.6479879 0.6390294 -0.4144310 + Y -0.7373303 0.3899031 -0.5516518 + Z -0.1909338 0.6630362 0.7238282 + + -------------- + Nucleus 19H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 29.907 -2.360 0.678 + -6.041 37.822 5.111 + -3.591 8.317 33.401 + +Paramagnetic contribution to the shielding tensor (ppm): + -0.493 1.300 -2.091 + 5.589 -8.538 -1.579 + 2.087 -4.355 -3.994 + +Total shielding tensor (ppm): + 29.414 -1.060 -1.413 + -0.452 29.284 3.533 + -1.504 3.963 29.407 + + + Diagonalized sT*s matrix: + + sDSO 29.298 28.531 43.300 iso= 33.710 + sPSO -3.767 0.366 -9.624 iso= -4.342 + --------------- --------------- --------------- + Total 25.532 28.897 33.675 iso= 29.368 + + Orientation: + X -0.1306205 0.9293931 -0.3452054 + Y 0.6845138 0.3364205 0.6467318 + Z -0.7172023 0.1518214 0.6801258 + + -------------- + Nucleus 20H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 31.208 -3.545 5.953 + -4.399 28.343 -0.099 + 9.763 -2.659 37.139 + +Paramagnetic contribution to the shielding tensor (ppm): + -0.701 4.847 -2.328 + 5.946 -2.076 -1.266 + -5.668 0.980 -4.810 + +Total shielding tensor (ppm): + 30.507 1.303 3.624 + 1.546 26.267 -1.365 + 4.095 -1.680 32.329 + + + Diagonalized sT*s matrix: + + sDSO 29.498 24.422 42.770 iso= 32.230 + sPSO -4.789 4.577 -7.375 iso= -2.529 + --------------- --------------- --------------- + Total 24.709 29.000 35.395 iso= 29.701 + + Orientation: + X -0.4533350 -0.6444249 0.6157954 + Y 0.7991786 -0.5998041 -0.0393524 + Z 0.3947162 0.4742907 0.7869228 + + -------------- + Nucleus 21H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 31.433 6.370 4.027 + 6.178 38.619 1.500 + -0.107 2.668 27.610 + +Paramagnetic contribution to the shielding tensor (ppm): + -1.147 -3.748 -5.558 + -1.617 -7.649 -0.241 + -0.554 -2.182 -1.396 + +Total shielding tensor (ppm): + 30.286 2.622 -1.532 + 4.561 30.970 1.259 + -0.661 0.485 26.214 + + + Diagonalized sT*s matrix: + + sDSO 27.961 28.260 41.441 iso= 32.554 + sPSO -2.798 -0.188 -7.206 iso= -3.397 + --------------- --------------- --------------- + Total 25.163 28.072 34.235 iso= 29.156 + + Orientation: + X 0.4480359 -0.5736043 -0.6857419 + Y -0.4107336 0.5492264 -0.7277694 + Z 0.7940792 0.6077241 0.0104746 + + -------------- + Nucleus 22H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 34.569 -1.085 5.674 + -1.959 34.323 -7.839 + -0.758 -2.960 35.431 + +Paramagnetic contribution to the shielding tensor (ppm): + -3.972 0.420 -5.320 + 0.176 -6.117 4.392 + 2.129 -0.362 -7.934 + +Total shielding tensor (ppm): + 30.597 -0.664 0.354 + -1.783 28.206 -3.447 + 1.371 -3.322 27.497 + + + Diagonalized sT*s matrix: + + sDSO 29.599 34.121 40.603 iso= 34.774 + sPSO -5.156 -4.713 -8.153 iso= -6.007 + --------------- --------------- --------------- + Total 24.443 29.408 32.450 iso= 28.767 + + Orientation: + X 0.0302941 0.7710850 -0.6360112 + Y 0.6749650 0.4535345 0.5820040 + Z 0.7372276 -0.4469166 -0.5067160 + + -------------- + Nucleus 23H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 35.957 3.838 2.146 + 5.710 34.485 7.711 + 0.566 5.659 37.019 + +Paramagnetic contribution to the shielding tensor (ppm): + -7.676 -5.026 -4.807 + -7.552 -12.210 -7.787 + -3.899 -5.601 -12.400 + +Total shielding tensor (ppm): + 28.281 -1.188 -2.661 + -1.842 22.275 -0.076 + -3.334 0.058 24.620 + + + Diagonalized sT*s matrix: + + sDSO 42.450 30.306 34.705 iso= 35.820 + sPSO -20.814 -6.950 -4.522 iso= -10.762 + --------------- --------------- --------------- + Total 21.636 23.356 30.183 iso= 25.058 + + Orientation: + X 0.3519692 -0.3393115 -0.8723448 + Y 0.8621598 0.4803700 0.1610127 + Z 0.3644148 -0.8087721 0.4616162 + + -------------- + Nucleus 24H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 35.627 6.926 2.907 + 5.315 29.312 9.399 + 2.725 9.602 20.969 + +Paramagnetic contribution to the shielding tensor (ppm): + -5.691 -5.917 -2.776 + -6.368 -5.585 -10.682 + -4.167 -10.740 3.449 + +Total shielding tensor (ppm): + 29.936 1.009 0.132 + -1.053 23.727 -1.283 + -1.443 -1.138 24.418 + + + Diagonalized sT*s matrix: + + sDSO 35.836 14.813 35.259 iso= 28.636 + sPSO -13.042 10.463 -5.248 iso= -2.609 + --------------- --------------- --------------- + Total 22.794 25.276 30.011 iso= 26.027 + + Orientation: + X 0.0338624 -0.1063678 -0.9937501 + Y 0.7917728 0.6096155 -0.0382713 + Z 0.6098763 -0.7855283 0.1048622 + + -------------- + Nucleus 25H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 33.095 -4.991 -5.908 + -5.763 28.165 13.707 + -5.146 10.639 22.716 + +Paramagnetic contribution to the shielding tensor (ppm): + -3.333 3.061 4.122 + 5.364 -4.136 -14.155 + 4.464 -11.251 1.653 + +Total shielding tensor (ppm): + 29.762 -1.930 -1.786 + -0.398 24.029 -0.449 + -0.682 -0.612 24.369 + + + Diagonalized sT*s matrix: + + sDSO 33.647 12.945 37.385 iso= 27.992 + sPSO -10.431 11.798 -7.184 iso= -1.939 + --------------- --------------- --------------- + Total 23.216 24.743 30.201 iso= 26.054 + + Orientation: + X 0.2658053 0.0392408 -0.9632278 + Y 0.7468443 -0.6401708 0.1800138 + Z 0.6095664 0.7672297 0.1994676 + + + +-------------------------------- +CHEMICAL SHIELDING SUMMARY (ppm) +-------------------------------- + + + Nucleus Element Isotropic Anisotropy + ------- ------- ------------ ------------ + 0 C 59.472 133.646 + 1 C 30.119 158.287 + 2 C 128.707 25.896 + 3 C 29.423 161.496 + 4 C 63.678 149.292 + 5 C 150.316 13.447 + 6 C 147.209 18.668 + 7 C 143.730 27.930 + 8 C 33.601 182.343 + 9 C 59.965 130.370 + 10 H 25.958 5.815 + 11 H 25.924 5.970 + 12 H 25.781 4.194 + 13 H 28.103 2.994 + 14 H 25.091 4.893 + 15 H 26.046 7.274 + 16 H 26.044 4.840 + 17 H 29.227 5.799 + 18 H 29.752 7.656 + 19 H 29.368 6.461 + 20 H 29.701 8.540 + 21 H 29.156 7.618 + 22 H 28.767 5.524 + 23 H 25.058 7.687 + 24 H 26.027 5.976 + 25 H 26.054 6.222 + + +NMR shielding tensor and spin rotation calculation done in 2.9 sec + +Maximum memory used throughout the entire PROP-calculation: 155.1 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca_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 ... 232.475 sec (= 3.875 min) +Startup calculation ... 6.552 sec (= 0.109 min) 2.8 % +SCF iterations ... 114.344 sec (= 1.906 min) 49.2 % +Property integrals ... 101.194 sec (= 1.687 min) 43.5 % +SCF Response ... 6.520 sec (= 0.109 min) 2.8 % +Property calculations ... 3.865 sec (= 0.064 min) 1.7 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 3 minutes 53 seconds 322 msec diff --git a/Butadien/p_{0,14}/orca_opt.out b/Butadien/p_{0,14}/orca_opt.out new file mode 100644 index 0000000..bf1fc04 --- /dev/null +++ b/Butadien/p_{0,14}/orca_opt.out @@ -0,0 +1,8832 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ,####, ,#, + ## ## ## ,#' ## #' '# #' ,# # + ## ## ####### ## ,######, #####, # + '#, ,#' ## ## '#, ,#' ,# #, #, # # + '#######' ## ## '#######' #' '# '####' # # + + + + ######################################################### + # -***- # + # Department of theory and spectroscopy # + # # + # Frank Neese # + # # + # Directorship, Architecture, Infrastructure # + # SHARK, DRIVERS # + # Core code/Algorithms in most modules # + # # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ######################################################### + + + Program Version 6.1.0 - RELEASE - + (GIT: $679e74b$) + ($2025-06-10 18:02:51 +0200$) + + + With contributions from (in alphabetic order): +[Max-Planck-Institut fuer Kohlenforschung] + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Dmytro Bykov : pre 5.0 version of the SCF Hessian + Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Pauline Colinet : FMM embedding + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme + Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Ingolf Harden : AUTO-CI MPn and infrastructure + Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT + Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 + Axel Koslowski : Symmetry handling + Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) + Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Spencer Leger : CASSCF response + Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON + Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file + Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS + Petra Pikulova : Analytic Raman intensities + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Shashank Vittal Rao : ES-AILFT, MagRelax + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path + Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants + Bernardo de Souza : ESD, SOC TD-DFT + Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C + Van Anh Tran : RI-MP2 g-tensors + Willem Van den Heuvel : Paramagnetic NMR + Zikuan Wang : NOTCH, Electric field optimization + Frank Wennmohs : Technical directorship and infrastructure + Hang Xu : AUTO-CI-Response properties + +[FACCTs GmbH] + Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, + Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev + + APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, + DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, + MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, + Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR + +[Other institutions] + V. Asgeirsson : NEB + Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 + Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED + Martin Brehm : Molecular dynamics + Ronald Cardenas : ETS/NOCV + Martina Colucci : COVALED + Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets + Marvin Friede : D4 for Fr, Ra, Ac-Lr + Lars Goerigk : TD-DFT with DH, B97 family of functionals + Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF + Waldemar Hujo : DFT-NL + H. Jonsson : NEB + Holger Kruse : gCP + Marcel Mueller : wB97X-3c, vDZP basis set + Hagen Neugebauer : wr2SCAN, Native XTB + Gianluca Regni : ADLD/ADEX + Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis + Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN + +We gratefully acknowledge several colleagues who have allowed us to +interface, adapt or use parts of their codes: + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Frank Weinhold : gennbo (NPA and NBO analysis) + Simon Mueller : openCOSMO-RS + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 7.0.0 + For citations please refer to: https://libxc.gitlab.io + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED + Core in use : SapphireRapids + Copyright (c) 2011-2014, The OpenBLAS Project + + + *********************************** + * Starting time: Thu Aug 27 13:57:34 2026 + * Host name: algochem-pc1 + * Process ID: 62008 + * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,14} + *********************************** + + + +*************************************** +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 .... 78 + +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 .... 112 + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 1,C 0) 1.3360 0.761993 + 2. B(C 2,C 1) 1.4886 0.434974 + 3. B(C 3,C 2) 1.4889 0.434403 + 4. B(C 4,C 3) 1.3191 0.810653 + 5. B(C 5,C 2) 1.5189 0.389164 + 6. B(C 6,C 5) 1.5133 0.397182 + 7. B(C 7,C 6) 1.4909 0.431260 + 8. B(C 8,C 7) 1.4902 0.432362 + 9. B(C 9,C 8) 1.3308 0.776717 + 10. B(H 10,C 0) 1.0921 0.357369 + 11. B(H 11,C 0) 1.0872 0.363772 + 12. B(H 12,C 1) 1.0848 0.367007 + 13. B(H 13,C 2) 1.1096 0.335040 + 14. B(H 14,C 3) 1.0848 0.366996 + 15. B(H 15,C 4) 1.0775 0.376989 + 16. B(H 16,C 4) 1.0849 0.366935 + 17. B(H 17,C 5) 1.1012 0.345572 + 18. B(H 18,C 5) 1.1067 0.338716 + 19. B(H 19,C 6) 1.1285 0.312635 + 20. B(H 20,C 6) 1.1041 0.341876 + 21. B(H 21,C 7) 1.1098 0.334834 + 22. B(H 22,C 7) 1.1170 0.326148 + 23. B(H 23,C 8) 1.0849 0.366904 + 24. B(H 24,C 9) 1.0861 0.365247 + 25. B(H 25,C 9) 1.0821 0.370753 + 26. A(H 10,C 0,H 11) 120.3485 0.290955 + 27. A(C 1,C 0,H 11) 117.0291 0.366155 + 28. A(C 1,C 0,H 10) 122.6223 0.365043 + 29. A(C 0,C 1,H 12) 120.9920 0.366711 + 30. A(C 0,C 1,C 2) 122.2473 0.422682 + 31. A(C 2,C 1,H 12) 116.7607 0.333614 + 32. A(C 1,C 2,H 13) 111.9127 0.328621 + 33. A(C 1,C 2,C 3) 105.1178 0.382828 + 34. A(C 3,C 2,C 5) 111.1907 0.375520 + 35. A(C 5,C 2,H 13) 110.8628 0.322660 + 36. A(C 1,C 2,C 5) 110.2139 0.375605 + 37. A(C 3,C 2,H 13) 107.3775 0.328549 + 38. A(C 2,C 3,C 4) 121.7218 0.427290 + 39. A(C 4,C 3,H 14) 121.8895 0.370627 + 40. A(C 2,C 3,H 14) 116.3887 0.333540 + 41. A(H 15,C 4,H 16) 121.1729 0.293814 + 42. A(C 3,C 4,H 16) 118.8576 0.370616 + 43. A(C 3,C 4,H 15) 119.9694 0.372345 + 44. A(H 17,C 5,H 18) 113.1969 0.286215 + 45. A(C 6,C 5,H 18) 107.6336 0.324322 + 46. A(C 2,C 5,H 18) 107.8961 0.323238 + 47. A(C 6,C 5,H 17) 106.9395 0.325392 + 48. A(C 2,C 5,C 6) 111.2269 0.369769 + 49. A(C 2,C 5,H 17) 109.9623 0.324303 + 50. A(C 5,C 6,H 20) 111.8897 0.324817 + 51. A(C 7,C 6,H 19) 105.7145 0.324439 + 52. A(C 5,C 6,H 19) 109.4984 0.320093 + 53. A(C 5,C 6,C 7) 113.2044 0.376373 + 54. A(H 19,C 6,H 20) 104.0513 0.282200 + 55. A(C 7,C 6,H 20) 111.8590 0.329252 + 56. A(H 21,C 7,H 22) 106.9228 0.283143 + 57. A(C 8,C 7,H 22) 108.7806 0.326842 + 58. A(C 6,C 7,H 22) 109.2491 0.326704 + 59. A(C 8,C 7,H 21) 111.7835 0.328261 + 60. A(C 6,C 7,H 21) 107.0963 0.328123 + 61. A(C 6,C 7,C 8) 112.8186 0.381946 + 62. A(C 9,C 8,H 23) 122.5096 0.367898 + 63. A(C 7,C 8,H 23) 116.5154 0.333266 + 64. A(C 7,C 8,C 9) 120.9750 0.423674 + 65. A(H 24,C 9,H 25) 124.3639 0.292829 + 66. A(C 8,C 9,H 25) 118.7062 0.368558 + 67. A(C 8,C 9,H 24) 116.9298 0.367613 + 68. D(C 2,C 1,C 0,H 10) -179.9996 0.041537 + 69. D(H 12,C 1,C 0,H 11) -179.9990 0.041537 + 70. D(H 12,C 1,C 0,H 10) 0.0002 0.041537 + 71. D(C 2,C 1,C 0,H 11) 0.0012 0.041537 + 72. D(C 3,C 2,C 1,H 12) 59.9018 0.013967 + 73. D(C 5,C 2,C 1,C 0) 120.0022 0.013967 + 74. D(C 3,C 2,C 1,C 0) -120.0984 0.013967 + 75. D(H 13,C 2,C 1,C 0) -3.8582 0.013967 + 76. D(C 5,C 2,C 1,H 12) -59.9977 0.013967 + 77. D(H 14,C 3,C 2,C 5) 179.9970 0.013931 + 78. D(H 14,C 3,C 2,C 1) 60.7480 0.013931 + 79. D(C 4,C 3,C 2,H 13) 121.4327 0.013931 + 80. D(C 4,C 3,C 2,C 5) -0.0038 0.013931 + 81. D(C 4,C 3,C 2,C 1) -119.2527 0.013931 + 82. D(H 15,C 4,C 3,C 2) -0.0001 0.047624 + 83. D(H 16,C 4,C 3,H 14) 0.0004 0.047624 + 84. D(H 16,C 4,C 3,C 2) -179.9989 0.047624 + 85. D(H 15,C 4,C 3,H 14) 179.9992 0.047624 + 86. D(H 17,C 5,C 2,H 13) -53.7972 0.012043 + 87. D(H 17,C 5,C 2,C 3) 65.5799 0.012043 + 88. D(H 17,C 5,C 2,C 1) -178.2635 0.012043 + 89. D(C 6,C 5,C 2,H 13) 64.4730 0.012043 + 90. D(C 6,C 5,C 2,C 3) -176.1499 0.012043 + 91. D(C 6,C 5,C 2,C 1) -59.9933 0.012043 + 92. D(H 19,C 6,C 5,H 18) -60.3540 0.012523 + 93. D(H 19,C 6,C 5,H 17) 177.7167 0.012523 + 94. D(H 19,C 6,C 5,C 2) 57.6397 0.012523 + 95. D(C 7,C 6,C 5,H 18) -178.0257 0.012523 + 96. D(C 7,C 6,C 5,H 17) 60.0451 0.012523 + 97. D(C 7,C 6,C 5,C 2) -60.0320 0.012523 + 98. D(C 8,C 7,C 6,C 5) -59.9956 0.014701 + 99. D(H 21,C 7,C 6,H 20) -55.8861 0.014701 + 100. D(H 21,C 7,C 6,H 19) 56.7346 0.014701 + 101. D(H 21,C 7,C 6,C 5) 176.5941 0.014701 + 102. D(C 8,C 7,C 6,H 20) 67.5241 0.014701 + 103. D(C 8,C 7,C 6,H 19) -179.8551 0.014701 + 104. D(H 23,C 8,C 7,H 21) -179.2305 0.013803 + 105. D(H 23,C 8,C 7,C 6) 59.9983 0.013803 + 106. D(C 9,C 8,C 7,H 22) 118.6091 0.013803 + 107. D(C 9,C 8,C 7,H 21) 0.7699 0.013803 + 108. D(C 9,C 8,C 7,C 6) -120.0012 0.013803 + 109. D(H 25,C 9,C 8,H 23) -0.0025 0.043325 + 110. D(H 25,C 9,C 8,C 7) 179.9970 0.043325 + 111. D(H 24,C 9,C 8,H 23) -179.9996 0.043325 + 112. D(H 24,C 9,C 8,C 7) -0.0000 0.043325 + ----------------------------------------------------------------- + +Number of atoms .... 26 +Number of degrees of freedom .... 112 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.013521 2.070659 -0.181824 + C -1.966744 0.873268 0.408823 + C -1.148165 -0.246972 -0.130488 + C -2.121555 -1.337005 -0.415567 + C -2.042970 -2.510699 0.181362 + C -0.117824 -0.685487 0.895705 + C 0.814701 0.450650 1.255880 + C 1.575862 0.978690 0.087707 + C 2.431124 -0.055530 -0.560108 + C 3.750402 0.099100 -0.640730 + H -2.611857 2.896671 0.208458 + H -1.422523 2.199356 -1.085287 + H -2.531297 0.674251 1.313546 + H -0.660470 0.021267 -1.090431 + H -2.897533 -1.113243 -1.139900 + H -1.259113 -2.699633 0.896155 + H -2.777016 -3.271770 -0.061364 + H 0.505547 -1.493091 0.481160 + H -0.658036 -0.980214 1.815495 + H 0.213544 1.321503 1.647904 + H 1.481392 0.185673 2.095182 + H 2.174495 1.839844 0.450631 + H 0.858216 1.377682 -0.669514 + H 1.921045 -0.927655 -0.955375 + H 4.166135 1.007627 -0.214775 + H 4.336164 -0.674943 -1.118854 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -3.805003 3.912978 -0.343598 + 1 C 6.0000 0 12.011 -3.716608 1.650237 0.772564 + 2 C 6.0000 0 12.011 -2.169717 -0.466709 -0.246587 + 3 C 6.0000 0 12.011 -4.009158 -2.526573 -0.785308 + 4 C 6.0000 0 12.011 -3.860654 -4.744534 0.342725 + 5 C 6.0000 0 12.011 -0.222655 -1.295383 1.692637 + 6 C 6.0000 0 12.011 1.539562 0.851605 2.373269 + 7 C 6.0000 0 12.011 2.977948 1.849456 0.165742 + 8 C 6.0000 0 12.011 4.594159 -0.104936 -1.058451 + 9 C 6.0000 0 12.011 7.087233 0.187272 -1.210804 + 10 H 1.0000 0 1.008 -4.935694 5.473915 0.393929 + 11 H 1.0000 0 1.008 -2.688179 4.156181 -2.050895 + 12 H 1.0000 0 1.008 -4.783458 1.274150 2.482242 + 13 H 1.0000 0 1.008 -1.248107 0.040189 -2.060616 + 14 H 1.0000 0 1.008 -5.475544 -2.103724 -2.154099 + 15 H 1.0000 0 1.008 -2.379379 -5.101567 1.693488 + 16 H 1.0000 0 1.008 -5.247800 -6.182749 -0.115961 + 17 H 1.0000 0 1.008 0.955345 -2.821533 0.909261 + 18 H 1.0000 0 1.008 -1.243508 -1.852336 3.430788 + 19 H 1.0000 0 1.008 0.403540 2.497279 3.114087 + 20 H 1.0000 0 1.008 2.799425 0.350871 3.959320 + 21 H 1.0000 0 1.008 4.109200 3.476801 0.851569 + 22 H 1.0000 0 1.008 1.621793 2.603442 -1.265198 + 23 H 1.0000 0 1.008 3.630249 -1.753014 -1.805397 + 24 H 1.0000 0 1.008 7.872854 1.904139 -0.405866 + 25 H 1.0000 0 1.008 8.194162 -1.275457 -2.114328 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.335963013417 0.00000000 0.00000000 + C 2 1 0 1.488578379381 122.24734304 0.00000000 + C 3 2 1 1.488935884929 105.11784878 239.90162978 + C 4 3 2 1.319112367807 121.72175245 240.74727229 + C 3 2 1 1.518871309478 110.21391506 120.00215255 + C 6 3 2 1.513319592492 111.22692547 300.00674863 + C 7 6 3 1.490912629046 113.20437217 299.96803134 + C 8 7 6 1.490217558368 112.81864716 300.00439123 + C 9 8 7 1.330753465172 120.97495162 239.99878453 + H 1 2 3 1.092072265266 122.62234973 180.00040059 + H 1 2 3 1.087238219611 117.02911058 0.00000000 + H 2 1 3 1.084827895487 120.99195179 179.99981356 + H 3 2 1 1.109634686460 111.91269500 356.14180202 + H 4 3 2 1.084836201469 116.38874282 60.74799627 + H 5 4 3 1.077523496567 119.96944670 0.00000000 + H 5 4 3 1.084881794590 118.85761695 180.00113193 + H 6 3 2 1.101209871678 109.96232704 181.73651929 + H 6 3 2 1.106664652717 107.89612210 57.84171086 + H 7 6 3 1.128475743131 109.49839181 57.63969149 + H 7 6 3 1.104136561850 111.88972174 172.46433127 + H 8 7 6 1.109802464487 107.09627813 176.59414705 + H 8 7 6 1.116957492576 109.24910675 61.12811640 + H 9 8 7 1.084904882077 116.51544685 59.99834359 + H 10 9 8 1.086136685249 116.92984942 0.00000000 + H 10 9 8 1.082063882527 118.70622447 179.99699252 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.524604220407 0.00000000 0.00000000 + C 2 1 0 2.813005465907 122.24734304 0.00000000 + C 3 2 1 2.813681053484 105.11784878 239.90162978 + C 4 3 2 2.492761115024 121.72175245 240.74727229 + C 3 2 1 2.870250807584 110.21391506 120.00215255 + C 6 3 2 2.859759582906 111.22692547 300.00674863 + C 7 6 3 2.817416558502 113.20437217 299.96803134 + C 8 7 6 2.816103065277 112.81864716 300.00439123 + C 9 8 7 2.514759600942 120.97495162 239.99878453 + H 1 2 3 2.063717499804 122.62234973 180.00040059 + H 1 2 3 2.054582477396 117.02911058 0.00000000 + H 2 1 3 2.050027624909 120.99195179 179.99981356 + H 3 2 1 2.096905666109 111.91269500 356.14180202 + H 4 3 2 2.050043320939 116.38874282 60.74799627 + H 5 4 3 2.036224311377 119.96944670 0.00000000 + H 5 4 3 2.050129479452 118.85761695 180.00113193 + H 6 3 2 2.080985073443 109.96232704 181.73651929 + H 6 3 2 2.091293115726 107.89612210 57.84171086 + H 7 6 3 2.132510103290 109.49839181 57.63969149 + H 7 6 3 2.086515716346 111.88972174 172.46433127 + H 8 7 6 2.097222720631 107.09627813 176.59414705 + H 8 7 6 2.110743764199 109.24910675 61.12811640 + H 9 8 7 2.050173108480 116.51544685 59.99834359 + H 10 9 8 2.052500879125 116.92984942 0.00000000 + H 10 9 8 2.044804397383 118.70622447 179.99699252 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +Atom 24H basis set group => 2 +Atom 25H basis set group => 2 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +Atom 24H basis set group => 2 +Atom 25H basis set group => 2 + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS + -- RI-GTO INTEGRALS CHOSEN -- +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 26 +Number of basis functions ... 220 +Number of shells ... 108 +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 ... 666 + # of shells in Aux-J ... 230 + 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 = 108 + => 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 ... 5886 +Shell pairs after pre-screening ... 5331 +Total number of primitive shell pairs ... 20278 +Primitive shell pairs kept ... 13197 + la=0 lb=0: 1800 shell pairs + la=1 lb=0: 2021 shell pairs + la=1 lb=1: 595 shell pairs + la=2 lb=0: 552 shell pairs + la=2 lb=1: 316 shell pairs + la=2 lb=2: 47 shell pairs + +Checking whether 4 symmetric matrices of dimension 220 fit in memory +:Max Core in MB = 4096.00 + MB in use = 10.04 + MB left = 4085.96 + MB needed = 0.74 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 516.916541673387 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.666e-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 ... 0.007 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 ... 110863 +Total number of batches ... 1746 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4264 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 28.7 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 .... 666 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 76 + Basis Dimension Dim .... 220 + Nuclear Repulsion ENuc .... 516.9165416734 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 50 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.1 sec) +Making the grid ... done ( 0.2 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.1 sec) + promolecular density results + # of electrons = 75.998930316 + EX = -55.842595973 + EC = -2.477077428 + EX+EC = -58.319673402 +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 ( 0.4 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.9 sec +Maximum memory used throughout the entire GUESS-calculation: 13.0 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 -389.5144083607164021 0.00e+00 8.96e-03 6.34e-02 1.42e-01 0.700 0.2 + 2 -389.6407190490973562 -1.26e-01 6.66e-03 3.91e-02 7.32e-02 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -389.6875582011496135 -4.68e-02 2.70e-03 1.31e-02 2.51e-02 0.700 0.2 + 4 -389.7144274159323913 -2.69e-02 4.24e-03 3.15e-02 9.22e-03 0.000 0.2 + 5 -389.7739779096308439 -5.96e-02 1.05e-03 6.32e-03 5.92e-03 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -389.7744651537341269 -4.87e-04 4.02e-04 2.59e-03 1.26e-03 0.4 + *** Restarting incremental Fock matrix formation *** + 7 -389.7744982961821734 -3.31e-05 2.77e-04 2.73e-03 3.86e-04 0.5 + 8 -389.7744895002959993 8.80e-06 1.22e-04 1.26e-03 9.92e-04 0.2 + 9 -389.7745021422405216 -1.26e-05 9.83e-05 4.80e-04 1.28e-04 0.3 + 10 -389.7745015039697591 6.38e-07 4.91e-05 3.36e-04 1.11e-04 0.4 + 11 -389.7745028202705271 -1.32e-06 1.50e-05 1.10e-04 1.84e-05 0.9 + 12 -389.7745027733202505 4.70e-08 8.67e-06 8.46e-05 4.46e-05 0.3 + 13 -389.7745028390414745 -6.57e-08 4.15e-06 2.63e-05 5.15e-06 0.4 + 14 -389.7745028401729996 -1.13e-09 2.35e-06 1.78e-05 8.44e-06 0.7 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 14 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.77450283809719 Eh -10606.30344 eV + +Components: +Nuclear Repulsion : 516.91654167338652 Eh 14066.01420 eV +Electronic Energy : -906.69104451148371 Eh -24672.31764 eV +One Electron Energy: -1548.93275362615259 Eh -42148.60302 eV +Two Electron Energy: 642.24170911466888 Eh 17476.28538 eV + +Virial components: +Potential Energy : -775.40747568438201 Eh -21099.91011 eV +Kinetic Energy : 385.63297284628476 Eh 10493.60668 eV +Virial Ratio : 2.01073956399849 + +DFT components: +N(Alpha) : 38.000026095741 electrons +N(Beta) : 38.000026095741 electrons +N(Total) : 76.000052191481 electrons +E(X) : -57.124818611820 Eh +E(C) : -2.487813725778 Eh +E(XC) : -59.612632337598 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.1315e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.7767e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.3487e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.2588e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 8.4444e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.3404e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.903304 -269.4826 + 1 2.0000 -9.900527 -269.4070 + 2 2.0000 -9.893109 -269.2052 + 3 2.0000 -9.893052 -269.2036 + 4 2.0000 -9.892299 -269.1831 + 5 2.0000 -9.891171 -269.1524 + 6 2.0000 -9.890860 -269.1440 + 7 2.0000 -9.887632 -269.0562 + 8 2.0000 -9.883983 -268.9569 + 9 2.0000 -9.882060 -268.9045 + 10 2.0000 -0.765945 -20.8424 + 11 2.0000 -0.725089 -19.7307 + 12 2.0000 -0.680496 -18.5172 + 13 2.0000 -0.672613 -18.3027 + 14 2.0000 -0.620482 -16.8842 + 15 2.0000 -0.582976 -15.8636 + 16 2.0000 -0.531853 -14.4725 + 17 2.0000 -0.506446 -13.7811 + 18 2.0000 -0.490171 -13.3382 + 19 2.0000 -0.469912 -12.7869 + 20 2.0000 -0.435216 -11.8428 + 21 2.0000 -0.423140 -11.5142 + 22 2.0000 -0.418133 -11.3780 + 23 2.0000 -0.397030 -10.8037 + 24 2.0000 -0.383674 -10.4403 + 25 2.0000 -0.379555 -10.3282 + 26 2.0000 -0.366002 -9.9594 + 27 2.0000 -0.343416 -9.3448 + 28 2.0000 -0.332985 -9.0610 + 29 2.0000 -0.330403 -8.9907 + 30 2.0000 -0.307910 -8.3787 + 31 2.0000 -0.302179 -8.2227 + 32 2.0000 -0.290087 -7.8937 + 33 2.0000 -0.280623 -7.6361 + 34 2.0000 -0.267251 -7.2723 + 35 2.0000 -0.241131 -6.5615 + 36 2.0000 -0.227369 -6.1870 + 37 2.0000 -0.220645 -6.0041 + 38 0.0000 -0.037565 -1.0222 + 39 0.0000 -0.018869 -0.5135 + 40 0.0000 0.003442 0.0937 + 41 0.0000 0.040707 1.1077 + 42 0.0000 0.049836 1.3561 + 43 0.0000 0.052685 1.4336 + 44 0.0000 0.067064 1.8249 + 45 0.0000 0.075136 2.0446 + 46 0.0000 0.083866 2.2821 + 47 0.0000 0.091880 2.5002 + 48 0.0000 0.103548 2.8177 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.027350 + 1 C : -0.046747 + 2 C : -0.031334 + 3 C : -0.052902 + 4 C : -0.012343 + 5 C : -0.023626 + 6 C : 0.020332 + 7 C : 0.018680 + 8 C : -0.095303 + 9 C : -0.017435 + 10 H : 0.027804 + 11 H : 0.023250 + 12 H : 0.004714 + 13 H : 0.016235 + 14 H : -0.001606 + 15 H : 0.023987 + 16 H : 0.014046 + 17 H : 0.030698 + 18 H : 0.026101 + 19 H : 0.014034 + 20 H : 0.008314 + 21 H : 0.007012 + 22 H : 0.025811 + 23 H : 0.009480 + 24 H : 0.017457 + 25 H : 0.020690 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.113519 s : 3.113519 + pz : 0.958375 p : 2.890154 + px : 0.971697 + py : 0.960081 + dz2 : 0.004559 d : 0.023677 + dxz : 0.003040 + dyz : 0.005925 + dx2y2 : 0.004200 + dxy : 0.005953 + + 1 C s : 3.185454 s : 3.185454 + pz : 0.935063 p : 2.827124 + px : 0.949428 + py : 0.942633 + dz2 : 0.006104 d : 0.034169 + dxz : 0.004754 + dyz : 0.007991 + dx2y2 : 0.007016 + dxy : 0.008303 + + 2 C s : 3.012104 s : 3.012104 + pz : 1.011934 p : 2.975591 + px : 0.969957 + py : 0.993701 + dz2 : 0.008064 d : 0.043638 + dxz : 0.009144 + dyz : 0.007576 + dx2y2 : 0.007680 + dxy : 0.011174 + + 3 C s : 3.176828 s : 3.176828 + pz : 0.937454 p : 2.840978 + px : 0.944305 + py : 0.959220 + dz2 : 0.004472 d : 0.035095 + dxz : 0.005521 + dyz : 0.007219 + dx2y2 : 0.008521 + dxy : 0.009362 + + 4 C s : 3.102142 s : 3.102142 + pz : 0.984397 p : 2.885663 + px : 0.930380 + py : 0.970887 + dz2 : 0.003483 d : 0.024538 + dxz : 0.003257 + dyz : 0.005236 + dx2y2 : 0.005162 + dxy : 0.007400 + + 5 C s : 3.017284 s : 3.017284 + pz : 0.977377 p : 2.972391 + px : 0.959961 + py : 1.035054 + dz2 : 0.005579 d : 0.033951 + dxz : 0.008711 + dyz : 0.005648 + dx2y2 : 0.005095 + dxy : 0.008918 + + 6 C s : 2.973115 s : 2.973115 + pz : 0.999016 p : 2.970935 + px : 0.983671 + py : 0.988248 + dz2 : 0.006077 d : 0.035618 + dxz : 0.009219 + dyz : 0.006704 + dx2y2 : 0.004825 + dxy : 0.008793 + + 7 C s : 2.986179 s : 2.986179 + pz : 0.978044 p : 2.959767 + px : 0.991593 + py : 0.990130 + dz2 : 0.005844 d : 0.035373 + dxz : 0.009585 + dyz : 0.007361 + dx2y2 : 0.004274 + dxy : 0.008308 + + 8 C s : 3.172072 s : 3.172072 + pz : 0.960481 p : 2.889490 + px : 0.971652 + py : 0.957357 + dz2 : 0.002712 d : 0.033741 + dxz : 0.008266 + dyz : 0.003041 + dx2y2 : 0.008028 + dxy : 0.011694 + + 9 C s : 3.100844 s : 3.100844 + pz : 0.990895 p : 2.892426 + px : 0.986051 + py : 0.915480 + dz2 : 0.001168 d : 0.024165 + dxz : 0.005986 + dyz : 0.001606 + dx2y2 : 0.006511 + dxy : 0.008895 + + 10 H s : 0.948605 s : 0.948605 + pz : 0.005871 p : 0.023591 + px : 0.007780 + py : 0.009940 + + 11 H s : 0.952547 s : 0.952547 + pz : 0.011321 p : 0.024202 + px : 0.008012 + py : 0.004870 + + 12 H s : 0.972192 s : 0.972192 + pz : 0.011423 p : 0.023093 + px : 0.007456 + py : 0.004214 + + 13 H s : 0.961940 s : 0.961940 + pz : 0.010814 p : 0.021825 + px : 0.006087 + py : 0.004924 + + 14 H s : 0.978741 s : 0.978741 + pz : 0.009019 p : 0.022865 + px : 0.009533 + py : 0.004313 + + 15 H s : 0.949802 s : 0.949802 + pz : 0.009705 p : 0.026211 + px : 0.010945 + py : 0.005561 + + 16 H s : 0.961791 s : 0.961791 + pz : 0.005478 p : 0.024163 + px : 0.009185 + py : 0.009500 + + 17 H s : 0.946581 s : 0.946581 + pz : 0.005686 p : 0.022721 + px : 0.007658 + py : 0.009376 + + 18 H s : 0.951790 s : 0.951790 + pz : 0.010430 p : 0.022109 + px : 0.006347 + py : 0.005332 + + 19 H s : 0.964045 s : 0.964045 + pz : 0.005549 p : 0.021921 + px : 0.007182 + py : 0.009191 + + 20 H s : 0.969890 s : 0.969890 + pz : 0.009204 p : 0.021797 + px : 0.007526 + py : 0.005066 + + 21 H s : 0.971167 s : 0.971167 + pz : 0.005426 p : 0.021821 + px : 0.006938 + py : 0.009457 + + 22 H s : 0.951400 s : 0.951400 + pz : 0.008220 p : 0.022788 + px : 0.008530 + py : 0.006038 + + 23 H s : 0.967020 s : 0.967020 + pz : 0.006309 p : 0.023500 + px : 0.006335 + py : 0.010856 + + 24 H s : 0.958304 s : 0.958304 + pz : 0.006655 p : 0.024239 + px : 0.006124 + py : 0.011460 + + 25 H s : 0.955099 s : 0.955099 + pz : 0.007120 p : 0.024211 + px : 0.007599 + py : 0.009492 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.067893 + 1 C : -0.008675 + 2 C : -0.047340 + 3 C : -0.017620 + 4 C : -0.066661 + 5 C : -0.036034 + 6 C : -0.044994 + 7 C : -0.048213 + 8 C : -0.029600 + 9 C : -0.065928 + 10 H : 0.026351 + 11 H : 0.021450 + 12 H : 0.028119 + 13 H : 0.037591 + 14 H : 0.025352 + 15 H : 0.022787 + 16 H : 0.024447 + 17 H : 0.027273 + 18 H : 0.031563 + 19 H : 0.029279 + 20 H : 0.024556 + 21 H : 0.031811 + 22 H : 0.032197 + 23 H : 0.022435 + 24 H : 0.024102 + 25 H : 0.023643 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.889197 s : 2.889197 + pz : 1.038239 p : 3.111737 + px : 1.013341 + py : 1.060157 + dz2 : 0.012767 d : 0.066958 + dxz : 0.008393 + dyz : 0.017523 + dx2y2 : 0.012737 + dxy : 0.015538 + + 1 C s : 2.878379 s : 2.878379 + pz : 1.017808 p : 3.040037 + px : 0.971035 + py : 1.051193 + dz2 : 0.016035 d : 0.090258 + dxz : 0.011293 + dyz : 0.022831 + dx2y2 : 0.018997 + dxy : 0.021101 + + 2 C s : 2.827828 s : 2.827828 + pz : 1.043724 p : 3.108614 + px : 1.029441 + py : 1.035450 + dz2 : 0.019138 d : 0.110898 + dxz : 0.026458 + dyz : 0.018350 + dx2y2 : 0.015804 + dxy : 0.031148 + + 3 C s : 2.871103 s : 2.871103 + pz : 0.998321 p : 3.053457 + px : 1.001103 + py : 1.054034 + dz2 : 0.011201 d : 0.093059 + dxz : 0.013677 + dyz : 0.019180 + dx2y2 : 0.023087 + dxy : 0.025913 + + 4 C s : 2.877727 s : 2.877727 + pz : 1.029970 p : 3.119152 + px : 1.023117 + py : 1.066066 + dz2 : 0.009041 d : 0.069781 + dxz : 0.009363 + dyz : 0.015105 + dx2y2 : 0.015609 + dxy : 0.020664 + + 5 C s : 2.837576 s : 2.837576 + pz : 1.039133 p : 3.109287 + px : 1.019363 + py : 1.050791 + dz2 : 0.013804 d : 0.089172 + dxz : 0.024697 + dyz : 0.014421 + dx2y2 : 0.010724 + dxy : 0.025526 + + 6 C s : 2.836764 s : 2.836764 + pz : 1.035587 p : 3.116215 + px : 1.038006 + py : 1.042623 + dz2 : 0.015038 d : 0.092015 + dxz : 0.025877 + dyz : 0.016773 + dx2y2 : 0.010026 + dxy : 0.024300 + + 7 C s : 2.832349 s : 2.832349 + pz : 1.041540 p : 3.122864 + px : 1.039129 + py : 1.042196 + dz2 : 0.013698 d : 0.092999 + dxz : 0.026448 + dyz : 0.019918 + dx2y2 : 0.008625 + dxy : 0.024310 + + 8 C s : 2.875633 s : 2.875633 + pz : 0.960334 p : 3.065290 + px : 1.085835 + py : 1.019121 + dz2 : 0.006431 d : 0.088677 + dxz : 0.019538 + dyz : 0.007342 + dx2y2 : 0.023507 + dxy : 0.031859 + + 9 C s : 2.885131 s : 2.885131 + pz : 1.006663 p : 3.112806 + px : 1.079416 + py : 1.026727 + dz2 : 0.003744 d : 0.067991 + dxz : 0.014225 + dyz : 0.004778 + dx2y2 : 0.020109 + dxy : 0.025135 + + 10 H s : 0.905098 s : 0.905098 + pz : 0.016900 p : 0.068552 + px : 0.023190 + py : 0.028462 + + 11 H s : 0.908473 s : 0.908473 + pz : 0.034269 p : 0.070077 + px : 0.023898 + py : 0.011910 + + 12 H s : 0.902151 s : 0.902151 + pz : 0.034289 p : 0.069730 + px : 0.022619 + py : 0.012822 + + 13 H s : 0.895731 s : 0.895731 + pz : 0.033315 p : 0.066677 + px : 0.018543 + py : 0.014820 + + 14 H s : 0.905288 s : 0.905288 + pz : 0.026589 p : 0.069360 + px : 0.029476 + py : 0.013296 + + 15 H s : 0.901648 s : 0.901648 + pz : 0.028876 p : 0.075566 + px : 0.032715 + py : 0.013975 + + 16 H s : 0.905714 s : 0.905714 + pz : 0.015979 p : 0.069838 + px : 0.027384 + py : 0.026475 + + 17 H s : 0.903598 s : 0.903598 + pz : 0.017059 p : 0.069129 + px : 0.023161 + py : 0.028909 + + 18 H s : 0.901731 s : 0.901731 + pz : 0.032085 p : 0.066706 + px : 0.019311 + py : 0.015310 + + 19 H s : 0.906675 s : 0.906675 + pz : 0.014932 p : 0.064045 + px : 0.020825 + py : 0.028289 + + 20 H s : 0.909597 s : 0.909597 + pz : 0.028288 p : 0.065846 + px : 0.022626 + py : 0.014933 + + 21 H s : 0.904639 s : 0.904639 + pz : 0.015510 p : 0.063550 + px : 0.019619 + py : 0.028421 + + 22 H s : 0.902098 s : 0.902098 + pz : 0.024852 p : 0.065705 + px : 0.024935 + py : 0.015918 + + 23 H s : 0.906994 s : 0.906994 + pz : 0.018662 p : 0.070570 + px : 0.018844 + py : 0.033064 + + 24 H s : 0.905934 s : 0.905934 + pz : 0.019875 p : 0.069963 + px : 0.015322 + py : 0.034767 + + 25 H s : 0.905763 s : 0.905763 + pz : 0.021265 p : 0.070594 + px : 0.020427 + py : 0.028903 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.0273 6.0000 -0.0273 3.9217 3.9217 0.0000 + 1 C 6.0467 6.0000 -0.0467 4.0477 4.0477 0.0000 + 2 C 6.0313 6.0000 -0.0313 3.9634 3.9634 0.0000 + 3 C 6.0529 6.0000 -0.0529 4.0392 4.0392 0.0000 + 4 C 6.0123 6.0000 -0.0123 3.9458 3.9458 -0.0000 + 5 C 6.0236 6.0000 -0.0236 4.1164 4.1164 0.0000 + 6 C 5.9797 6.0000 0.0203 4.0466 4.0466 0.0000 + 7 C 5.9813 6.0000 0.0187 4.0294 4.0294 0.0000 + 8 C 6.0953 6.0000 -0.0953 4.1108 4.1108 0.0000 + 9 C 6.0174 6.0000 -0.0174 3.9266 3.9266 0.0000 + 10 H 0.9722 1.0000 0.0278 0.9746 0.9746 0.0000 + 11 H 0.9767 1.0000 0.0233 0.9882 0.9882 0.0000 + 12 H 0.9953 1.0000 0.0047 0.9914 0.9914 0.0000 + 13 H 0.9838 1.0000 0.0162 0.9871 0.9871 0.0000 + 14 H 1.0016 1.0000 -0.0016 0.9850 0.9850 0.0000 + 15 H 0.9760 1.0000 0.0240 0.9967 0.9967 -0.0000 + 16 H 0.9860 1.0000 0.0140 0.9733 0.9733 -0.0000 + 17 H 0.9693 1.0000 0.0307 0.9915 0.9915 0.0000 + 18 H 0.9739 1.0000 0.0261 0.9830 0.9830 0.0000 + 19 H 0.9860 1.0000 0.0140 0.9978 0.9978 0.0000 + 20 H 0.9917 1.0000 0.0083 0.9807 0.9807 -0.0000 + 21 H 0.9930 1.0000 0.0070 0.9868 0.9868 0.0000 + 22 H 0.9742 1.0000 0.0258 0.9918 0.9918 0.0000 + 23 H 0.9905 1.0000 0.0095 0.9859 0.9859 0.0000 + 24 H 0.9825 1.0000 0.0175 0.9873 0.9873 -0.0000 + 25 H 0.9793 1.0000 0.0207 0.9751 0.9751 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.9628 B( 0-C , 10-H ) : 0.9448 B( 0-C , 11-H ) : 0.9398 +B( 1-C , 2-C ) : 1.0030 B( 1-C , 12-H ) : 0.9590 B( 2-C , 3-C ) : 0.9882 +B( 2-C , 5-C ) : 1.0784 B( 2-C , 13-H ) : 0.8770 B( 3-C , 4-C ) : 1.9935 +B( 3-C , 14-H ) : 0.9635 B( 4-C , 15-H ) : 0.9190 B( 4-C , 16-H ) : 0.9410 +B( 5-C , 6-C ) : 1.1010 B( 5-C , 17-H ) : 0.9108 B( 5-C , 18-H ) : 0.9065 +B( 6-C , 7-C ) : 1.0924 B( 6-C , 19-H ) : 0.8993 B( 6-C , 20-H ) : 0.9248 +B( 7-C , 8-C ) : 1.0703 B( 7-C , 21-H ) : 0.9198 B( 7-C , 22-H ) : 0.9011 +B( 8-C , 9-C ) : 1.9997 B( 8-C , 23-H ) : 0.9536 B( 9-C , 24-H ) : 0.9408 +B( 9-C , 25-H ) : 0.9426 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 6 sec + +Total time .... 6.045 sec +Sum of individual times .... 5.508 sec ( 91.1%) + +SCF preparation .... 0.484 sec ( 8.0%) +Fock matrix formation .... 3.928 sec ( 65.0%) + Startup .... 0.016 sec ( 0.4% of F) + Split-RI-J .... 1.335 sec ( 34.0% of F) + XC integration .... 2.449 sec ( 62.4% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.521 sec ( 21.3% of XC) + Density eval. .... 0.329 sec ( 13.4% of XC) + XC-Functional eval. .... 0.071 sec ( 2.9% of XC) + XC-Potential eval. .... 0.403 sec ( 16.5% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.194 sec ( 3.2%) +Total Energy calculation .... 0.133 sec ( 2.2%) +Population analysis .... 0.072 sec ( 1.2%) +Orbital Transformation .... 0.027 sec ( 0.4%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.122 sec ( 2.0%) +SOSCF solution .... 0.548 sec ( 9.1%) +Finished LeanSCF after 6.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 14.5 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.025679514 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.800182352432 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) +XC gradient ... done ( 1.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000407889 0.000578217 -0.000139375 + 2 C : -0.000432064 0.000301547 0.000042616 + 3 C : -0.000251731 -0.000071347 -0.000093686 + 4 C : -0.000346342 -0.000356215 -0.000183624 + 5 C : -0.000222702 -0.000523755 -0.000012496 + 6 C : 0.000036936 -0.000255307 0.000281637 + 7 C : 0.000245227 0.000121820 0.000423019 + 8 C : 0.000377216 0.000242489 -0.000009855 + 9 C : 0.000453947 -0.000033972 -0.000206356 + 10 C : 0.000446723 -0.000024167 -0.000171317 + 11 H : -0.000067495 0.000103478 -0.000005290 + 12 H : -0.000107912 0.000152326 -0.000069756 + 13 H : -0.000123233 0.000090058 0.000047219 + 14 H : -0.000095797 -0.000012579 -0.000079401 + 15 H : -0.000087275 -0.000084995 -0.000068164 + 16 H : -0.000064955 -0.000144354 0.000007085 + 17 H : -0.000053292 -0.000093971 -0.000010693 + 18 H : 0.000031099 -0.000082793 0.000056003 + 19 H : 0.000005597 -0.000054616 0.000108658 + 20 H : 0.000065924 0.000045090 0.000116336 + 21 H : 0.000052772 0.000010783 0.000134912 + 22 H : 0.000091071 0.000070853 0.000013315 + 23 H : 0.000126177 0.000078763 -0.000036902 + 24 H : 0.000163081 -0.000032895 -0.000085379 + 25 H : 0.000092162 -0.000003441 -0.000029884 + 26 H : 0.000072755 -0.000021015 -0.000028621 + +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 ... 0.0016937964 +RMS gradient ... 0.0001917847 +MAX gradient ... 0.0005782170 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.004238304 -0.000867082 -0.003240238 + 2 C : -0.006861688 -0.013386772 0.010102559 + 3 C : 0.006408041 0.008651251 -0.002648480 + 4 C : -0.007911631 -0.007435644 0.008783981 + 5 C : 0.013890164 0.018186249 0.002071579 + 6 C : -0.007418700 -0.013652027 -0.006340195 + 7 C : 0.019522953 -0.017473248 -0.021433936 + 8 C : -0.005809597 -0.009495183 0.010771264 + 9 C : 0.002256160 -0.017085384 -0.004431214 + 10 C : 0.004412854 0.007729524 0.002815589 + 11 H : 0.002731548 -0.005297577 -0.000114994 + 12 H : -0.003308408 -0.007926789 0.009186113 + 13 H : 0.006295693 0.003660169 -0.011437221 + 14 H : 0.000294694 -0.005188899 0.000084189 + 15 H : 0.009633445 -0.001791282 0.008348846 + 16 H : -0.007019702 0.009688353 -0.009328535 + 17 H : 0.005038960 0.011590340 -0.001814088 + 18 H : 0.003650696 0.010520014 -0.003756273 + 19 H : -0.002512542 0.008004866 -0.000133603 + 20 H : -0.002161970 0.009005752 0.000205457 + 21 H : -0.005099733 0.004843681 -0.000178668 + 22 H : -0.003686162 -0.000450371 0.005845040 + 23 H : -0.001918403 -0.001748688 -0.002573776 + 24 H : 0.002809307 0.011169156 0.006567430 + 25 H : -0.012710287 -0.005699310 -0.001231472 + 26 H : -0.014763997 0.004448900 0.003880646 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0002522776 -0.0000873386 0.0000003838 + +Norm of the Cartesian gradient ... 0.0725772631 +RMS gradient ... 0.0082177568 +MAX gradient ... 0.0214339361 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.862 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.060 sec ( 3.2%) +RI-J Coulomb gradient .... 0.265 sec ( 14.2%) +XC gradient .... 1.489 sec ( 80.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.1 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 .... 26 +Number of internal coordinates .... 112 +Current Energy .... -389.800182352 Eh +Current gradient norm .... 0.072577263 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 .... 0.956204724 +Lowest eigenvalues of augmented Hessian: + -0.028626794 0.012103078 0.012525958 0.013824135 0.013930732 +Length of the computed step .... 0.306104631 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.011043 + iter: 5 x= 0.000409 g= 37.506445 f(x)= 0.177507 + iter: 10 x= -0.032465 g= 0.914119 f(x)= 0.000072 +The output lambda is .... -0.032465 (13 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0283473355 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.1470531163 RMS(Int)= 1.5660407061 + Iter 5: RMS(Cart)= 0.0000000832 RMS(Int)= 0.0000000526 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0101963432 0.0001000000 NO + MAX gradient 0.0385036917 0.0003000000 NO + RMS step 0.0283473355 0.0020000000 NO + MAX step 0.0774400400 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0410 Max(Angles) 3.97 + Max(Dihed) 3.52 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3360 -0.015334 0.0102 1.3462 + 2. B(C 2,C 1) 1.4886 -0.018002 0.0204 1.5090 + 3. B(C 3,C 2) 1.4889 -0.032594 0.0369 1.5259 + 4. B(C 4,C 3) 1.3191 -0.038504 0.0242 1.3433 + 5. B(C 5,C 2) 1.5189 -0.019799 0.0248 1.5437 + 6. B(C 6,C 5) 1.5133 -0.021591 0.0266 1.5399 + 7. B(C 7,C 6) 1.4909 -0.035911 0.0410 1.5319 + 8. B(C 8,C 7) 1.4902 -0.014019 0.0160 1.5062 + 9. B(C 9,C 8) 1.3308 -0.022441 0.0147 1.3454 + 10. B(H 10,C 0) 1.0921 -0.005546 0.0075 1.0996 + 11. B(H 11,C 0) 1.0872 -0.010368 0.0138 1.1011 + 12. B(H 12,C 1) 1.0848 -0.013487 0.0179 1.1027 + 13. B(H 13,C 2) 1.1096 -0.001198 0.0017 1.1114 + 14. B(H 14,C 3) 1.0848 -0.012837 0.0170 1.1018 + 15. B(H 15,C 4) 1.0775 -0.012991 0.0168 1.0943 + 16. B(H 16,C 4) 1.0849 -0.011136 0.0148 1.0996 + 17. B(H 17,C 5) 1.1012 -0.004236 0.0059 1.1071 + 18. B(H 18,C 5) 1.1067 -0.001016 0.0014 1.1081 + 19. B(H 19,C 6) 1.1285 0.008174 -0.0125 1.1159 + 20. B(H 20,C 6) 1.1041 -0.004378 0.0062 1.1103 + 21. B(H 21,C 7) 1.1098 -0.000427 0.0006 1.1104 + 22. B(H 22,C 7) 1.1170 0.002354 -0.0035 1.1135 + 23. B(H 23,C 8) 1.0849 -0.012691 0.0168 1.1017 + 24. B(H 24,C 9) 1.0861 -0.010117 0.0135 1.0996 + 25. B(H 25,C 9) 1.0821 -0.012888 0.0169 1.0990 + 26. A(H 10,C 0,H 11) 120.35 0.006345 -1.04 119.31 + 27. A(C 1,C 0,H 11) 117.03 -0.008276 1.26 118.28 + 28. A(C 1,C 0,H 10) 122.62 0.001931 -0.21 122.41 + 29. A(C 0,C 1,H 12) 120.99 0.004784 -0.58 120.41 + 30. A(C 0,C 1,C 2) 122.25 -0.012376 1.65 123.90 + 31. A(C 2,C 1,H 12) 116.76 0.007591 -1.07 115.69 + 32. A(C 1,C 2,H 13) 111.91 0.004396 -2.19 109.72 + 33. A(C 1,C 2,C 3) 105.12 -0.001490 1.16 106.28 + 34. A(C 3,C 2,C 5) 111.19 -0.010279 3.04 114.23 + 35. A(C 5,C 2,H 13) 110.86 0.002435 -1.22 109.64 + 36. A(C 1,C 2,C 5) 110.21 0.000741 0.45 110.67 + 37. A(C 3,C 2,H 13) 107.38 0.003810 -1.09 106.29 + 38. A(C 2,C 3,C 4) 121.72 -0.030142 3.97 125.69 + 39. A(C 4,C 3,H 14) 121.89 0.016076 -2.04 119.85 + 40. A(C 2,C 3,H 14) 116.39 0.014066 -1.93 114.46 + 41. A(H 15,C 4,H 16) 121.17 0.009561 -1.56 119.62 + 42. A(C 3,C 4,H 16) 118.86 -0.003210 0.56 119.41 + 43. A(C 3,C 4,H 15) 119.97 -0.006351 1.00 120.97 + 44. A(H 17,C 5,H 18) 113.20 0.008505 -2.78 110.42 + 45. A(C 6,C 5,H 18) 107.63 -0.003183 0.20 107.83 + 46. A(C 2,C 5,H 18) 107.90 0.003747 -0.18 107.72 + 47. A(C 6,C 5,H 17) 106.94 0.000251 0.56 107.50 + 48. A(C 2,C 5,C 6) 111.23 -0.017226 3.08 114.31 + 49. A(C 2,C 5,H 17) 109.96 0.006945 -0.74 109.22 + 50. A(C 5,C 6,H 20) 111.89 0.007608 -1.68 110.21 + 51. A(C 7,C 6,H 19) 105.71 0.001188 0.80 106.52 + 52. A(C 5,C 6,H 19) 109.50 0.006466 -0.57 108.93 + 53. A(C 5,C 6,C 7) 113.20 -0.019106 2.90 116.11 + 54. A(H 19,C 6,H 20) 104.05 -0.003652 0.26 104.31 + 55. A(C 7,C 6,H 20) 111.86 0.008585 -1.78 110.08 + 56. A(H 21,C 7,H 22) 106.92 0.003110 -0.98 105.94 + 57. A(C 8,C 7,H 22) 108.78 -0.000919 0.14 108.92 + 58. A(C 6,C 7,H 22) 109.25 0.003481 -0.22 109.02 + 59. A(C 8,C 7,H 21) 111.78 0.008311 -1.60 110.19 + 60. A(C 6,C 7,H 21) 107.10 -0.001403 0.63 107.73 + 61. A(C 6,C 7,C 8) 112.82 -0.011809 1.89 114.71 + 62. A(C 9,C 8,H 23) 122.51 0.011165 -1.50 121.01 + 63. A(C 7,C 8,H 23) 116.52 0.003540 -0.44 116.07 + 64. A(C 7,C 8,C 9) 120.97 -0.014705 1.94 122.91 + 65. A(H 24,C 9,H 25) 124.36 0.012949 -2.12 122.25 + 66. A(C 8,C 9,H 25) 118.71 -0.006085 1.00 119.71 + 67. A(C 8,C 9,H 24) 116.93 -0.006864 1.12 118.05 + 68. D(C 2,C 1,C 0,H 10) -180.00 0.000713 -0.61 -180.61 + 69. D(H 12,C 1,C 0,H 11) -180.00 -0.000404 0.38 -179.62 + 70. D(H 12,C 1,C 0,H 10) 0.00 0.000079 0.00 0.00 + 71. D(C 2,C 1,C 0,H 11) 0.00 0.000230 -0.24 -0.24 + 72. D(C 3,C 2,C 1,H 12) 59.90 -0.006791 2.92 62.83 + 73. D(C 5,C 2,C 1,C 0) 120.00 0.005280 -1.01 118.99 + 74. D(C 3,C 2,C 1,C 0) -120.10 -0.007400 3.52 -116.58 + 75. D(H 13,C 2,C 1,C 0) -3.86 -0.001545 1.80 -2.05 + 76. D(C 5,C 2,C 1,H 12) -60.00 0.005889 -1.60 -61.60 + 77. D(H 14,C 3,C 2,C 5) 180.00 -0.002055 0.98 180.98 + 78. D(H 14,C 3,C 2,C 1) 60.75 0.003361 -1.85 58.89 + 79. D(C 4,C 3,C 2,H 13) 121.43 -0.002668 0.90 122.33 + 80. D(C 4,C 3,C 2,C 5) -0.00 -0.001918 1.27 1.27 + 81. D(C 4,C 3,C 2,C 1) -119.25 0.003498 -1.57 -120.82 + 82. D(H 15,C 4,C 3,C 2) -0.00 0.000391 -0.48 -0.48 + 83. D(H 16,C 4,C 3,H 14) 0.00 0.000455 -0.12 -0.12 + 84. D(H 16,C 4,C 3,C 2) -180.00 0.000310 -0.43 -180.42 + 85. D(H 15,C 4,C 3,H 14) 180.00 0.000536 -0.18 179.82 + 86. D(H 17,C 5,C 2,H 13) -53.80 0.006432 -3.03 -56.82 + 87. D(H 17,C 5,C 2,C 3) 65.58 0.006087 -3.21 62.37 + 88. D(H 17,C 5,C 2,C 1) -178.26 -0.001464 0.33 -177.94 + 89. D(C 6,C 5,C 2,H 13) 64.47 0.000460 -0.89 63.59 + 90. D(C 6,C 5,C 2,C 3) -176.15 0.000115 -1.07 -177.22 + 91. D(C 6,C 5,C 2,C 1) -59.99 -0.007436 2.47 -57.53 + 92. D(H 19,C 6,C 5,H 18) -60.35 0.002003 -0.10 -60.46 + 93. D(H 19,C 6,C 5,H 17) 177.72 -0.006469 2.77 180.49 + 94. D(H 19,C 6,C 5,C 2) 57.64 -0.005147 1.55 59.19 + 95. D(C 7,C 6,C 5,H 18) -178.03 0.008116 -2.54 -180.56 + 96. D(C 7,C 6,C 5,H 17) 60.05 -0.000356 0.34 60.38 + 97. D(C 7,C 6,C 5,C 2) -60.03 0.000966 -0.89 -60.92 + 98. D(C 8,C 7,C 6,C 5) -60.00 -0.000432 0.85 -59.15 + 99. D(H 21,C 7,C 6,H 20) -55.89 -0.000539 -0.19 -56.08 + 100. D(H 21,C 7,C 6,H 19) 56.73 -0.000127 -0.29 56.45 + 101. D(H 21,C 7,C 6,C 5) 176.59 -0.002305 1.19 177.79 + 102. D(C 8,C 7,C 6,H 20) 67.52 0.001334 -0.54 66.99 + 103. D(C 8,C 7,C 6,H 19) -179.86 0.001746 -0.63 -180.49 + 104. D(H 23,C 8,C 7,H 21) -179.23 -0.003313 1.44 -177.79 + 105. D(H 23,C 8,C 7,C 6) 60.00 0.000915 0.42 60.42 + 106. D(C 9,C 8,C 7,H 22) 118.61 0.003913 -0.50 118.11 + 107. D(C 9,C 8,C 7,H 21) 0.77 -0.004284 1.57 2.34 + 108. D(C 9,C 8,C 7,C 6) -120.00 -0.000056 0.56 -119.44 + 109. D(H 25,C 9,C 8,H 23) -0.00 -0.000307 -0.09 -0.09 + 110. D(H 25,C 9,C 8,C 7) 180.00 0.000723 -0.23 179.77 + 111. D(H 24,C 9,C 8,H 23) -180.00 -0.000354 -0.05 -180.05 + 112. D(H 24,C 9,C 8,C 7) -0.00 0.000676 -0.19 -0.19 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.507 %) +Internal coordinates : 0.000 s ( 0.553 %) +B/P matrices and projection : 0.001 s (30.424 %) +Hessian update/contruction : 0.000 s ( 8.821 %) +Making the step : 0.002 s (46.016 %) +Converting the step to Cartesian: 0.000 s ( 2.649 %) +Storing new data : 0.000 s ( 0.737 %) +Checking convergence : 0.000 s ( 0.714 %) +Final printing : 0.000 s ( 9.558 %) +Total time : 0.004 s + +Time for energy+gradient : 11.058 s +Time for complete geometry iter : 11.717 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.090223 2.068912 -0.236087 + C -2.012131 0.886624 0.402888 + C -1.205742 -0.287524 -0.095178 + C -2.208210 -1.400741 -0.385201 + C -2.214221 -2.617718 0.183421 + C -0.114472 -0.669299 0.927785 + C 0.858282 0.473769 1.271987 + C 1.677701 1.035407 0.105879 + C 2.550409 0.026702 -0.593740 + C 3.889275 0.140671 -0.661779 + H -2.693809 2.905654 0.144265 + H -1.530762 2.191697 -1.176467 + H -2.563100 0.723300 1.344000 + H -0.732947 -0.032045 -1.067965 + H -2.978729 -1.138645 -1.127940 + H -1.456059 -2.898393 0.920938 + H -2.992598 -3.341585 -0.098257 + H 0.486003 -1.506918 0.523335 + H -0.622823 -0.975044 1.863741 + H 0.276715 1.328879 1.691384 + H 1.532451 0.168102 2.099566 + H 2.296040 1.870242 0.497969 + H 0.985370 1.490989 -0.637741 + H 2.029261 -0.827601 -1.054566 + H 4.358713 1.013542 -0.185506 + H 4.475607 -0.628980 -1.182937 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -3.949948 3.909677 -0.446140 + 1 C 6.0000 0 12.011 -3.802376 1.675477 0.761347 + 2 C 6.0000 0 12.011 -2.278522 -0.543342 -0.179860 + 3 C 6.0000 0 12.011 -4.172913 -2.647018 -0.727925 + 4 C 6.0000 0 12.011 -4.184271 -4.946769 0.346615 + 5 C 6.0000 0 12.011 -0.216321 -1.264792 1.753259 + 6 C 6.0000 0 12.011 1.621917 0.895294 2.403707 + 7 C 6.0000 0 12.011 3.170396 1.956635 0.200081 + 8 C 6.0000 0 12.011 4.819574 0.050460 -1.122006 + 9 C 6.0000 0 12.011 7.349664 0.265829 -1.250582 + 10 H 1.0000 0 1.008 -5.090561 5.490891 0.272621 + 11 H 1.0000 0 1.008 -2.892721 4.141707 -2.223201 + 12 H 1.0000 0 1.008 -4.843558 1.366839 2.539791 + 13 H 1.0000 0 1.008 -1.385068 -0.060555 -2.018162 + 14 H 1.0000 0 1.008 -5.628981 -2.151726 -2.131498 + 15 H 1.0000 0 1.008 -2.751552 -5.477169 1.740320 + 16 H 1.0000 0 1.008 -5.655190 -6.314681 -0.185679 + 17 H 1.0000 0 1.008 0.918413 -2.847663 0.988959 + 18 H 1.0000 0 1.008 -1.176965 -1.842565 3.521960 + 19 H 1.0000 0 1.008 0.522915 2.511217 3.196252 + 20 H 1.0000 0 1.008 2.895913 0.317667 3.967605 + 21 H 1.0000 0 1.008 4.338886 3.534245 0.941025 + 22 H 1.0000 0 1.008 1.862080 2.817561 -1.205155 + 23 H 1.0000 0 1.008 3.834747 -1.563939 -1.992840 + 24 H 1.0000 0 1.008 8.236775 1.915317 -0.350555 + 25 H 1.0000 0 1.008 8.457672 -1.188599 -2.235428 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.346176585033 0.00000000 0.00000000 + C 2 1 0 1.508958227005 123.89800571 0.00000000 + C 3 2 1 1.525879886410 106.22021227 243.41917999 + C 4 3 2 1.343278926165 125.69298534 239.15177330 + C 3 2 1 1.543720889130 110.57798700 118.99887732 + C 6 3 2 1.539912340710 114.27350290 302.47910071 + C 7 6 3 1.531892133214 116.09727689 299.07345162 + C 8 7 6 1.506176911703 114.70746025 300.88673004 + C 9 8 7 1.345429375821 122.91216762 240.57001973 + H 1 2 3 1.099600676943 122.40960597 179.38374082 + H 1 2 3 1.101084471731 118.28408158 359.75811277 + H 2 1 3 1.102694140545 120.41114903 180.62056215 + H 3 2 1 1.111360136058 109.71780214 357.93556216 + H 4 3 2 1.101841062177 114.45682369 58.86363122 + H 5 4 3 1.094312496031 120.96808538 359.51683362 + H 5 4 3 1.099635557381 119.41413754 179.57597453 + H 6 3 2 1.107139074289 109.17355399 182.08345759 + H 6 3 2 1.108112978448 107.67686856 62.20216336 + H 7 6 3 1.115941859273 108.88052638 59.18218379 + H 7 6 3 1.110326085945 110.23087583 173.04454678 + H 8 7 6 1.110417645712 107.74105139 177.80888589 + H 8 7 6 1.113483808263 109.01312668 63.28883562 + H 9 8 7 1.101721113764 116.07319934 60.43440112 + H 10 9 8 1.099597282656 118.04559935 359.80745171 + H 10 9 8 1.098978516728 119.70805957 179.76889845 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.543905073610 0.00000000 0.00000000 + C 2 1 0 2.851517796567 123.89800571 0.00000000 + C 3 2 1 2.883495098574 106.22021227 243.41917999 + C 4 3 2 2.538429291921 125.69298534 239.15177330 + C 3 2 1 2.917209707670 110.57798700 118.99887732 + C 6 3 2 2.910012594187 114.27350290 302.47910071 + C 7 6 3 2.894856598483 116.09727689 299.07345162 + C 8 7 6 2.846261872354 114.70746025 300.88673004 + C 9 8 7 2.542493052835 122.91216762 240.57001973 + H 1 2 3 2.077944136096 122.40960597 179.38374082 + H 1 2 3 2.080748101885 118.28408158 359.75811277 + H 2 1 3 2.083789935110 120.41114903 180.62056215 + H 3 2 1 2.100166293307 109.71780214 357.93556216 + H 4 3 2 2.082177850624 114.45682369 58.86363122 + H 5 4 3 2.067950922427 120.96808538 359.51683362 + H 5 4 3 2.078010050572 119.41413754 179.57597453 + H 6 3 2 2.092189642569 109.17355399 182.08345759 + H 6 3 2 2.094030054710 107.67686856 62.20216336 + H 7 6 3 2.108824495405 108.88052638 59.18218379 + H 7 6 3 2.098212221784 110.23087583 173.04454678 + H 8 7 6 2.098385244668 107.74105139 177.80888589 + H 8 7 6 2.104179452173 109.01312668 63.28883562 + H 9 8 7 2.081951180973 116.07319934 60.43440112 + H 10 9 8 2.077937721823 118.04559935 359.80745171 + H 10 9 8 2.076768423679 119.70805957 179.76889845 + + + + ************************************************************ + * 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 ... 26 +Number of basis functions ... 220 +Number of shells ... 108 +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 ... 666 + # of shells in Aux-J ... 230 + 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 = 108 + => 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 ... 5886 +Shell pairs after pre-screening ... 5265 +Total number of primitive shell pairs ... 20278 +Primitive shell pairs kept ... 12915 + la=0 lb=0: 1787 shell pairs + la=1 lb=0: 1998 shell pairs + la=1 lb=1: 585 shell pairs + la=2 lb=0: 544 shell pairs + la=2 lb=1: 305 shell pairs + la=2 lb=2: 46 shell pairs + +Checking whether 4 symmetric matrices of dimension 220 fit in memory +:Max Core in MB = 4096.00 + MB in use = 10.32 + MB left = 4085.68 + MB needed = 0.74 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 503.090090075965 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 9.982e-04 +Time for diagonalization ... 0.007 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.003 sec +Total time needed ... 0.030 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 ... 111118 +Total number of batches ... 1749 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4274 +Grids setup in 0.7 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.9 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 29.0 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: 13.3 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 -389.7823872667975138 0.00e+00 1.55e-03 2.03e-02 2.46e-02 0.700 0.6 + 2 -389.7850031229120304 -2.62e-03 1.40e-03 1.78e-02 1.88e-02 0.700 0.6 + ***Turning on AO-DIIS*** + 3 -389.7869720724794433 -1.97e-03 1.06e-03 1.28e-02 1.36e-02 0.700 0.3 + 4 -389.7883570218638170 -1.38e-03 2.60e-03 3.17e-02 9.61e-03 0.000 0.3 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -389.7916082973566745 -3.25e-03 1.05e-04 9.08e-04 5.55e-04 0.3 + *** Restarting incremental Fock matrix formation *** + 6 -389.7916113455961522 -3.05e-06 8.36e-05 7.85e-04 1.06e-04 0.2 + 7 -389.7916108107838227 5.35e-07 4.58e-05 4.38e-04 1.62e-04 0.2 + 8 -389.7916123875028234 -1.58e-06 3.37e-05 2.86e-04 9.02e-05 0.2 + 9 -389.7916119569908915 4.31e-07 2.48e-05 2.08e-04 1.89e-04 1.4 + 10 -389.7916124782292400 -5.21e-07 3.45e-06 3.46e-05 3.87e-06 0.4 + 11 -389.7916124779837901 2.45e-10 2.11e-06 2.30e-05 6.12e-06 0.3 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.79161247910031 Eh -10606.76901 eV + +Components: +Nuclear Repulsion : 503.09009007596512 Eh 13689.77733 eV +Electronic Energy : -892.88170255506543 Eh -24296.54634 eV +One Electron Energy: -1521.46182544497378 Eh -41401.08106 eV +Two Electron Energy: 628.58012288990835 Eh 17104.53472 eV + +Virial components: +Potential Energy : -774.77744151675518 Eh -21082.76601 eV +Kinetic Energy : 384.98582903765487 Eh 10475.99700 eV +Virial Ratio : 2.01248301386432 + +DFT components: +N(Alpha) : 38.000007512570 electrons +N(Beta) : 38.000007512570 electrons +N(Total) : 76.000015025139 electrons +E(X) : -56.972875563419 Eh +E(C) : -2.472204164891 Eh +E(XC) : -59.445079728309 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -2.4545e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.3041e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.1113e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 5.5474e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 6.1218e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 6.1366e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 5 sec +Finished LeanSCF after 5.6 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 14.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.024506855 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.816119333912 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) +XC gradient ... done ( 1.5 sec) +Dispersion correction ... done ( 0.1 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000394247 0.000548625 -0.000149067 + 2 C : -0.000418720 0.000299638 0.000033894 + 3 C : -0.000248321 -0.000084379 -0.000089226 + 4 C : -0.000313090 -0.000342070 -0.000178455 + 5 C : -0.000226777 -0.000505320 -0.000021984 + 6 C : 0.000056649 -0.000238145 0.000295937 + 7 C : 0.000234716 0.000101648 0.000415495 + 8 C : 0.000358970 0.000249274 -0.000001856 + 9 C : 0.000422091 -0.000018742 -0.000215330 + 10 C : 0.000415102 -0.000030440 -0.000162824 + 11 H : -0.000060580 0.000096029 -0.000007514 + 12 H : -0.000098333 0.000140541 -0.000069841 + 13 H : -0.000116599 0.000090732 0.000047845 + 14 H : -0.000095576 -0.000016399 -0.000076922 + 15 H : -0.000081740 -0.000084440 -0.000063950 + 16 H : -0.000058895 -0.000133797 0.000008018 + 17 H : -0.000047511 -0.000083063 -0.000007952 + 18 H : 0.000035811 -0.000083980 0.000057578 + 19 H : 0.000019400 -0.000047726 0.000111269 + 20 H : 0.000070506 0.000043244 0.000117416 + 21 H : 0.000042735 0.000007876 0.000126256 + 22 H : 0.000073519 0.000066710 0.000011648 + 23 H : 0.000128249 0.000081571 -0.000038961 + 24 H : 0.000147889 -0.000032261 -0.000088222 + 25 H : 0.000087949 -0.000004228 -0.000026517 + 26 H : 0.000066804 -0.000020898 -0.000026733 + +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 ... 0.0016299481 +RMS gradient ... 0.0001845553 +MAX gradient ... 0.0005486249 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000149190 0.005502826 -0.001964500 + 2 C : -0.002906221 -0.007778038 0.005502861 + 3 C : 0.006998478 0.007005938 -0.004670360 + 4 C : -0.009787065 -0.000429287 -0.001322878 + 5 C : 0.004913422 -0.003701651 0.004912041 + 6 C : -0.004109795 -0.008673277 0.002734094 + 7 C : 0.009743898 -0.007093209 -0.004700759 + 8 C : -0.001238118 0.001808474 0.002222296 + 9 C : -0.000151217 -0.008539191 -0.004741014 + 10 C : 0.010160235 0.005492913 0.001590495 + 11 H : -0.000031403 -0.001079089 0.000769888 + 12 H : 0.000884386 -0.004430560 0.001490805 + 13 H : 0.000576783 0.000577738 -0.001762481 + 14 H : -0.000237603 -0.003495963 0.000472239 + 15 H : 0.001306278 -0.000459947 0.000971336 + 16 H : -0.001179355 0.004235836 -0.002859687 + 17 H : -0.000948470 0.002955709 -0.002205650 + 18 H : 0.003253775 0.006155259 -0.002689966 + 19 H : -0.001791752 0.005157459 -0.000770001 + 20 H : 0.000318076 0.002387516 0.000404332 + 21 H : -0.001562036 0.003655221 0.002042812 + 22 H : -0.001513700 0.000040851 0.002112710 + 23 H : 0.000863290 -0.000352881 -0.000151119 + 24 H : -0.001068838 0.002494928 0.002042033 + 25 H : -0.006714526 0.000972507 0.001255459 + 26 H : -0.005629329 -0.002410083 -0.000684988 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0004045637 0.0000267511 -0.0002125027 + +Norm of the Cartesian gradient ... 0.0349763383 +RMS gradient ... 0.0039602905 +MAX gradient ... 0.0101602349 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.922 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.054 sec ( 2.8%) +RI-J Coulomb gradient .... 0.254 sec ( 13.2%) +XC gradient .... 1.533 sec ( 79.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.0 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 .... 26 +Number of internal coordinates .... 112 +Current Energy .... -389.816119334 Eh +Current gradient norm .... 0.034976338 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 .... 0.984046875 +Lowest eigenvalues of augmented Hessian: + -0.003506151 0.012095487 0.012603954 0.013828635 0.013937986 +Length of the computed step .... 0.180793605 +The final length of the internal step .... 0.180793605 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0170833899 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0566526703 RMS(Int)= 0.8391710714 + Iter 5: RMS(Cart)= 0.0000000181 RMS(Int)= 0.0000000143 +done +Storing new coordinates .... done +The predicted energy change is .... -0.001810377 +Previously predicted energy change .... -0.015598118 +Actually observed energy change .... -0.015936981 +Ratio of predicted to observed change .... 1.021724633 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0159369815 0.0000050000 NO + RMS gradient 0.0025260495 0.0001000000 NO + MAX gradient 0.0088651044 0.0003000000 NO + RMS step 0.0170833899 0.0020000000 NO + MAX step 0.0539503761 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0110 Max(Angles) 2.23 + Max(Dihed) 3.09 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3462 -0.000185 0.0009 1.3470 + 2. B(C 2,C 1) 1.5090 -0.003419 0.0062 1.5152 + 3. B(C 3,C 2) 1.5259 0.001938 -0.0005 1.5254 + 4. B(C 4,C 3) 1.3433 -0.003228 0.0042 1.3475 + 5. B(C 5,C 2) 1.5437 0.000559 0.0006 1.5443 + 6. B(C 6,C 5) 1.5399 0.001200 -0.0003 1.5397 + 7. B(C 7,C 6) 1.5319 -0.005784 0.0110 1.5429 + 8. B(C 8,C 7) 1.5062 -0.000393 0.0016 1.5078 + 9. B(C 9,C 8) 1.3454 -0.001938 0.0026 1.3480 + 10. B(H 10,C 0) 1.0996 -0.000541 0.0014 1.1010 + 11. B(H 11,C 0) 1.1011 -0.001314 0.0031 1.1042 + 12. B(H 12,C 1) 1.1027 -0.001880 0.0043 1.1070 + 13. B(H 13,C 2) 1.1114 -0.001319 0.0026 1.1139 + 14. B(H 14,C 3) 1.1018 -0.001681 0.0039 1.1057 + 15. B(H 15,C 4) 1.0943 -0.003825 0.0074 1.1017 + 16. B(H 16,C 4) 1.0996 -0.000711 0.0021 1.1017 + 17. B(H 17,C 5) 1.1071 -0.001911 0.0038 1.1110 + 18. B(H 18,C 5) 1.1081 -0.001251 0.0024 1.1105 + 19. B(H 19,C 6) 1.1159 0.001818 -0.0044 1.1116 + 20. B(H 20,C 6) 1.1103 -0.000434 0.0012 1.1115 + 21. B(H 21,C 7) 1.1104 -0.000067 0.0002 1.1106 + 22. B(H 22,C 7) 1.1135 -0.000578 0.0009 1.1144 + 23. B(H 23,C 8) 1.1017 -0.002284 0.0049 1.1066 + 24. B(H 24,C 9) 1.0996 -0.001550 0.0035 1.1031 + 25. B(H 25,C 9) 1.0990 -0.000991 0.0027 1.1017 + 26. A(H 10,C 0,H 11) 119.31 0.004009 -0.92 118.38 + 27. A(C 1,C 0,H 11) 118.28 -0.005510 1.16 119.44 + 28. A(C 1,C 0,H 10) 122.41 0.001501 -0.24 122.17 + 29. A(C 0,C 1,H 12) 120.41 0.002243 -0.39 120.02 + 30. A(C 0,C 1,C 2) 123.90 -0.005355 1.02 124.92 + 31. A(C 2,C 1,H 12) 115.69 0.003112 -0.63 115.06 + 32. A(C 1,C 2,H 13) 109.72 0.003670 -1.40 108.32 + 33. A(C 1,C 2,C 3) 106.22 -0.004576 1.56 107.78 + 34. A(C 3,C 2,C 5) 114.20 0.003704 -0.34 113.86 + 35. A(C 5,C 2,H 13) 109.64 -0.000459 -0.42 109.22 + 36. A(C 1,C 2,C 5) 110.58 -0.001591 0.68 111.26 + 37. A(C 3,C 2,H 13) 106.31 -0.000649 -0.05 106.26 + 38. A(C 2,C 3,C 4) 125.69 -0.004906 1.08 126.77 + 39. A(C 4,C 3,H 14) 119.85 0.002464 -0.52 119.33 + 40. A(C 2,C 3,H 14) 114.46 0.002443 -0.55 113.90 + 41. A(H 15,C 4,H 16) 119.62 0.005056 -1.16 118.45 + 42. A(C 3,C 4,H 16) 119.41 -0.002703 0.60 120.02 + 43. A(C 3,C 4,H 15) 120.97 -0.002354 0.56 121.53 + 44. A(H 17,C 5,H 18) 110.40 0.005714 -2.23 108.18 + 45. A(C 6,C 5,H 18) 107.81 -0.003073 0.49 108.30 + 46. A(C 2,C 5,H 18) 107.68 -0.001731 0.62 108.30 + 47. A(C 6,C 5,H 17) 107.50 -0.003825 1.19 108.68 + 48. A(C 2,C 5,C 6) 114.27 0.001332 0.27 114.54 + 49. A(C 2,C 5,H 17) 109.17 0.001879 -0.38 108.80 + 50. A(C 5,C 6,H 20) 110.23 0.001452 -1.15 109.08 + 51. A(C 7,C 6,H 19) 106.49 -0.001184 0.91 107.40 + 52. A(C 5,C 6,H 19) 108.88 -0.000217 0.27 109.15 + 53. A(C 5,C 6,C 7) 116.10 0.000195 -0.06 116.04 + 54. A(H 19,C 6,H 20) 104.32 -0.003119 1.19 105.51 + 55. A(C 7,C 6,H 20) 110.09 0.002332 -0.89 109.20 + 56. A(H 21,C 7,H 22) 105.93 0.000234 -0.17 105.76 + 57. A(C 8,C 7,H 22) 108.91 -0.000615 0.10 109.01 + 58. A(C 6,C 7,H 22) 109.01 0.001120 -0.26 108.75 + 59. A(C 8,C 7,H 21) 110.17 0.002095 -0.62 109.55 + 60. A(C 6,C 7,H 21) 107.74 -0.001916 0.61 108.35 + 61. A(C 6,C 7,C 8) 114.71 -0.000833 0.30 115.01 + 62. A(C 9,C 8,H 23) 121.01 0.006149 -1.16 119.85 + 63. A(C 7,C 8,H 23) 116.07 0.000969 -0.15 115.92 + 64. A(C 7,C 8,C 9) 122.91 -0.007117 1.32 124.23 + 65. A(H 24,C 9,H 25) 122.25 0.008865 -2.01 120.23 + 66. A(C 8,C 9,H 25) 119.71 -0.003758 0.88 120.59 + 67. A(C 8,C 9,H 24) 118.05 -0.005107 1.14 119.18 + 68. D(C 2,C 1,C 0,H 10) 179.38 -0.000041 -0.03 179.35 + 69. D(H 12,C 1,C 0,H 11) -179.62 0.000051 0.03 -179.59 + 70. D(H 12,C 1,C 0,H 10) 0.00 0.000036 0.08 0.09 + 71. D(C 2,C 1,C 0,H 11) -0.24 -0.000026 -0.08 -0.32 + 72. D(C 3,C 2,C 1,H 12) 62.83 0.000073 1.47 64.30 + 73. D(C 5,C 2,C 1,C 0) 119.00 -0.000442 0.70 119.70 + 74. D(C 3,C 2,C 1,C 0) -116.58 0.000149 1.58 -115.00 + 75. D(H 13,C 2,C 1,C 0) -2.06 -0.001245 1.73 -0.34 + 76. D(C 5,C 2,C 1,H 12) -61.59 -0.000517 0.59 -61.00 + 77. D(H 14,C 3,C 2,C 5) -178.99 -0.001383 0.94 -178.05 + 78. D(H 14,C 3,C 2,C 1) 58.86 0.001572 -0.67 58.19 + 79. D(C 4,C 3,C 2,H 13) 122.33 -0.000427 0.76 123.09 + 80. D(C 4,C 3,C 2,C 5) 1.30 -0.001661 1.53 2.83 + 81. D(C 4,C 3,C 2,C 1) -120.85 0.001294 -0.09 -120.94 + 82. D(H 15,C 4,C 3,C 2) -0.48 0.000197 -0.36 -0.84 + 83. D(H 16,C 4,C 3,H 14) -0.12 -0.000110 0.27 0.15 + 84. D(H 16,C 4,C 3,C 2) 179.58 0.000180 -0.34 179.24 + 85. D(H 15,C 4,C 3,H 14) 179.82 -0.000093 0.25 180.07 + 86. D(H 17,C 5,C 2,H 13) -56.81 0.002353 -2.35 -59.16 + 87. D(H 17,C 5,C 2,C 3) 62.36 0.003638 -2.93 59.43 + 88. D(H 17,C 5,C 2,C 1) -177.92 -0.000900 -0.76 -178.67 + 89. D(C 6,C 5,C 2,H 13) 63.59 -0.000304 -0.94 62.64 + 90. D(C 6,C 5,C 2,C 3) -177.25 0.000980 -1.52 -178.77 + 91. D(C 6,C 5,C 2,C 1) -57.52 -0.003557 0.65 -56.87 + 92. D(H 19,C 6,C 5,H 18) -60.47 0.000969 1.39 -59.08 + 93. D(H 19,C 6,C 5,H 17) -179.49 -0.002046 3.09 -176.40 + 94. D(H 19,C 6,C 5,C 2) 59.18 -0.002540 2.62 61.81 + 95. D(C 7,C 6,C 5,H 18) 179.42 0.002547 0.09 179.52 + 96. D(C 7,C 6,C 5,H 17) 60.40 -0.000468 1.79 62.19 + 97. D(C 7,C 6,C 5,C 2) -60.93 -0.000962 1.33 -59.60 + 98. D(C 8,C 7,C 6,C 5) -59.11 -0.001509 1.42 -57.69 + 99. D(H 21,C 7,C 6,H 20) -56.09 0.001992 -0.83 -56.92 + 100. D(H 21,C 7,C 6,H 19) 56.42 -0.001154 0.65 57.07 + 101. D(H 21,C 7,C 6,C 5) 177.81 -0.002201 1.57 179.38 + 102. D(C 8,C 7,C 6,H 20) 66.99 0.002684 -0.98 66.01 + 103. D(C 8,C 7,C 6,H 19) 179.50 -0.000462 0.50 180.00 + 104. D(H 23,C 8,C 7,H 21) -177.80 -0.001167 1.50 -176.30 + 105. D(H 23,C 8,C 7,C 6) 60.43 0.000337 0.95 61.39 + 106. D(C 9,C 8,C 7,H 22) 118.11 -0.000047 0.87 118.98 + 107. D(C 9,C 8,C 7,H 21) 2.33 -0.001144 1.37 3.70 + 108. D(C 9,C 8,C 7,C 6) -119.43 0.000361 0.81 -118.62 + 109. D(H 25,C 9,C 8,H 23) -0.09 -0.000133 0.16 0.07 + 110. D(H 25,C 9,C 8,C 7) 179.77 -0.000166 0.30 180.07 + 111. D(H 24,C 9,C 8,H 23) 179.95 0.000007 -0.05 179.90 + 112. D(H 24,C 9,C 8,C 7) -0.19 -0.000026 0.10 -0.10 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.599 %) +Internal coordinates : 0.000 s ( 0.788 %) +B/P matrices and projection : 0.001 s (40.618 %) +Hessian update/contruction : 0.000 s ( 8.798 %) +Making the step : 0.001 s (31.473 %) +Converting the step to Cartesian: 0.000 s ( 3.059 %) +Storing new data : 0.000 s ( 0.851 %) +Checking convergence : 0.000 s ( 1.009 %) +Final printing : 0.000 s (12.804 %) +Total time : 0.003 s + +Time for energy+gradient : 10.783 s +Time for complete geometry iter : 11.326 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.100497 2.080358 -0.275350 + C -2.011017 0.908096 0.382160 + C -1.197819 -0.284620 -0.078202 + C -2.170141 -1.417714 -0.390565 + C -2.195446 -2.638778 0.178726 + C -0.117859 -0.658739 0.960416 + C 0.854736 0.482462 1.310082 + C 1.672816 1.058205 0.135416 + C 2.520322 0.053874 -0.603760 + C 3.863900 0.115716 -0.694088 + H -2.714499 2.915437 0.095930 + H -1.547455 2.215552 -1.221444 + H -2.566829 0.759721 1.327932 + H -0.704542 -0.021604 -1.041706 + H -2.923049 -1.162874 -1.159238 + H -1.463702 -2.930671 0.948860 + H -2.959361 -3.372498 -0.124471 + H 0.467951 -1.519318 0.572519 + H -0.628239 -0.979421 1.893109 + H 0.283203 1.322858 1.760294 + H 1.550291 0.136135 2.104857 + H 2.318170 1.873716 0.525088 + H 0.973765 1.543084 -0.584369 + H 1.972969 -0.774615 -1.092300 + H 4.398177 0.947262 -0.204342 + H 4.424158 -0.651627 -1.251762 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -3.969363 3.931307 -0.520335 + 1 C 6.0000 0 12.011 -3.800272 1.716053 0.722177 + 2 C 6.0000 0 12.011 -2.263550 -0.537853 -0.147781 + 3 C 6.0000 0 12.011 -4.100972 -2.679091 -0.738061 + 4 C 6.0000 0 12.011 -4.148791 -4.986567 0.337744 + 5 C 6.0000 0 12.011 -0.222722 -1.244836 1.814922 + 6 C 6.0000 0 12.011 1.615217 0.911722 2.475695 + 7 C 6.0000 0 12.011 3.161165 1.999718 0.255900 + 8 C 6.0000 0 12.011 4.762718 0.101808 -1.140941 + 9 C 6.0000 0 12.011 7.301713 0.218672 -1.311637 + 10 H 1.0000 0 1.008 -5.129660 5.509378 0.181282 + 11 H 1.0000 0 1.008 -2.924267 4.186787 -2.308195 + 12 H 1.0000 0 1.008 -4.850604 1.435665 2.509428 + 13 H 1.0000 0 1.008 -1.331392 -0.040825 -1.968540 + 14 H 1.0000 0 1.008 -5.523762 -2.197514 -2.190642 + 15 H 1.0000 0 1.008 -2.765996 -5.538165 1.793086 + 16 H 1.0000 0 1.008 -5.592381 -6.373098 -0.235217 + 17 H 1.0000 0 1.008 0.884299 -2.871095 1.081904 + 18 H 1.0000 0 1.008 -1.187199 -1.850838 3.577458 + 19 H 1.0000 0 1.008 0.535176 2.499839 3.326474 + 20 H 1.0000 0 1.008 2.929624 0.257258 3.977604 + 21 H 1.0000 0 1.008 4.380707 3.540811 0.992273 + 22 H 1.0000 0 1.008 1.840150 2.916006 -1.104298 + 23 H 1.0000 0 1.008 3.728371 -1.463811 -2.064148 + 24 H 1.0000 0 1.008 8.311350 1.790066 -0.386150 + 25 H 1.0000 0 1.008 8.360447 -1.231397 -2.365488 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.347042289854 0.00000000 0.00000000 + C 2 1 0 1.515188196446 124.91659389 0.00000000 + C 3 2 1 1.525412043292 107.74844923 245.03192040 + C 4 3 2 1.347490480569 126.76796893 239.04695181 + C 3 2 1 1.544346320083 111.20278625 119.67929376 + C 6 3 2 1.539658653708 114.51440485 303.12049993 + C 7 6 3 1.542910771521 116.01568289 300.38848520 + C 8 7 6 1.507756040450 115.00613038 302.31687935 + C 9 8 7 1.348030150701 124.23114080 241.38796882 + H 1 2 3 1.101001959617 122.17469778 179.35138700 + H 1 2 3 1.104186055215 119.43980278 359.67615345 + H 2 1 3 1.106990168904 120.02100964 180.73678249 + H 3 2 1 1.113929585419 108.33678735 359.63886515 + H 4 3 2 1.105744482846 113.90214911 58.17470792 + H 5 4 3 1.101706492665 121.53007413 359.15789076 + H 5 4 3 1.101744289161 120.01550070 179.23699256 + H 6 3 2 1.110960939193 108.75840555 181.33611940 + H 6 3 2 1.110514131052 108.26460116 64.01634390 + H 7 6 3 1.111577927563 109.12113528 61.80009441 + H 7 6 3 1.111488871876 109.07157914 176.61366020 + H 8 7 6 1.110578371582 108.36019422 179.37997127 + H 8 7 6 1.114392612108 108.75374844 64.86414657 + H 9 8 7 1.106644540017 115.91850579 61.39248801 + H 10 9 8 1.103073485651 119.18206295 359.90220299 + H 10 9 8 1.101683184706 120.58617632 180.07110035 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.545541018634 0.00000000 0.00000000 + C 2 1 0 2.863290732633 124.91659389 0.00000000 + C 3 2 1 2.882611003207 107.74844923 245.03192040 + C 4 3 2 2.546387976342 126.76796893 239.04695181 + C 3 2 1 2.918391600885 111.20278625 119.67929376 + C 6 3 2 2.909533195230 114.51440485 303.12049993 + C 7 6 3 2.915678807252 116.01568289 300.38848520 + C 8 7 6 2.849245993216 115.00613038 302.31687935 + C 9 8 7 2.547407805094 124.23114080 241.38796882 + H 1 2 3 2.080592176587 122.17469778 179.35138700 + H 1 2 3 2.086609245251 119.43980278 359.67615345 + H 2 1 3 2.091908252171 120.02100964 180.73678249 + H 3 2 1 2.105021848915 108.33678735 359.63886515 + H 4 3 2 2.089554246674 113.90214911 58.17470792 + H 5 4 3 2.081923551101 121.53007413 359.15789076 + H 5 4 3 2.081994976127 120.01550070 179.23699256 + H 6 3 2 2.099411920559 108.75840555 181.33611940 + H 6 3 2 2.098567575538 108.26460116 64.01634390 + H 7 6 3 2.100577859606 109.12113528 61.80009441 + H 7 6 3 2.100409568747 109.07157914 176.61366020 + H 8 7 6 2.098688972547 108.36019422 179.37997127 + H 8 7 6 2.105896842549 108.75374844 64.86414657 + H 9 8 7 2.091255108230 115.91850579 61.39248801 + H 10 9 8 2.084506793470 119.18206295 359.90220299 + H 10 9 8 2.081879505441 120.58617632 180.07110035 + + + + ************************************************************ + * 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 ... 26 +Number of basis functions ... 220 +Number of shells ... 108 +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 ... 666 + # of shells in Aux-J ... 230 + 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 = 108 + => 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 ... 5886 +Shell pairs after pre-screening ... 5265 +Total number of primitive shell pairs ... 20278 +Primitive shell pairs kept ... 12910 + la=0 lb=0: 1787 shell pairs + la=1 lb=0: 1997 shell pairs + la=1 lb=1: 586 shell pairs + la=2 lb=0: 544 shell pairs + la=2 lb=1: 305 shell pairs + la=2 lb=2: 46 shell pairs + +Checking whether 4 symmetric matrices of dimension 220 fit in memory +:Max Core in MB = 4096.00 + MB in use = 10.31 + MB left = 4085.69 + MB needed = 0.74 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 501.793862116523 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.019e-03 +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 ... 0.007 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 ... 111133 +Total number of batches ... 1750 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4274 +Grids setup in 0.7 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.8 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 29.0 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 0.7 sec +Maximum memory used throughout the entire GUESS-calculation: 13.3 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 -389.7914514041081588 0.00e+00 5.64e-04 4.17e-03 1.65e-02 0.700 1.1 + 2 -389.7922089120255009 -7.58e-04 5.20e-04 3.72e-03 1.26e-02 0.700 0.3 + ***Turning on AO-DIIS*** + 3 -389.7927913340295731 -5.82e-04 4.05e-04 2.79e-03 9.14e-03 0.700 0.5 + 4 -389.7932049137685340 -4.14e-04 1.00e-03 6.65e-03 6.48e-03 0.000 0.6 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -389.7941745406522500 -9.70e-04 4.02e-05 2.85e-04 1.60e-04 0.8 + *** Restarting incremental Fock matrix formation *** + 6 -389.7941752355011999 -6.95e-07 3.28e-05 1.84e-04 6.22e-05 1.3 + 7 -389.7941753450466535 -1.10e-07 1.59e-05 1.40e-04 4.02e-05 0.2 + 8 -389.7941754007085251 -5.57e-08 1.25e-05 1.16e-04 3.87e-05 0.3 + 9 -389.7941754015623133 -8.54e-10 8.73e-06 7.36e-05 4.06e-05 0.3 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.79417543496601 Eh -10606.83875 eV + +Components: +Nuclear Repulsion : 501.79386211652292 Eh 13654.50517 eV +Electronic Energy : -891.58803755148892 Eh -24261.34392 eV +One Electron Energy: -1518.89143571474324 Eh -41331.13720 eV +Two Electron Energy: 627.30339816325431 Eh 17069.79328 eV + +Virial components: +Potential Energy : -774.66697500127157 Eh -21079.76006 eV +Kinetic Energy : 384.87279956630550 Eh 10472.92131 eV +Virial Ratio : 2.01278701917674 + +DFT components: +N(Alpha) : 37.999979085116 electrons +N(Beta) : 37.999979085116 electrons +N(Total) : 75.999958170232 electrons +E(X) : -56.945813325208 Eh +E(C) : -2.469808694513 Eh +E(XC) : -59.415622019721 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 8.5379e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 7.3620e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 8.7306e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.5977e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 4.0615e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 6.7695e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 6 sec +Finished LeanSCF after 6.9 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 14.4 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.024389429 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.818564864038 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.4 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.4 sec) +XC gradient ... done ( 1.2 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000394533 0.000542142 -0.000158353 + 2 C : -0.000424506 0.000303216 0.000025911 + 3 C : -0.000248866 -0.000085926 -0.000085611 + 4 C : -0.000307954 -0.000347543 -0.000181326 + 5 C : -0.000224500 -0.000504239 -0.000024011 + 6 C : 0.000055342 -0.000235585 0.000305619 + 7 C : 0.000234873 0.000100872 0.000423807 + 8 C : 0.000357494 0.000255126 0.000006623 + 9 C : 0.000425005 -0.000011808 -0.000222217 + 10 C : 0.000413822 -0.000037593 -0.000170976 + 11 H : -0.000059489 0.000093405 -0.000009108 + 12 H : -0.000095518 0.000137535 -0.000070822 + 13 H : -0.000117841 0.000091739 0.000046073 + 14 H : -0.000095292 -0.000016182 -0.000073162 + 15 H : -0.000080129 -0.000085916 -0.000065270 + 16 H : -0.000057927 -0.000132973 0.000008564 + 17 H : -0.000046223 -0.000082017 -0.000008402 + 18 H : 0.000032413 -0.000084639 0.000060577 + 19 H : 0.000019017 -0.000046288 0.000113640 + 20 H : 0.000070850 0.000043768 0.000122012 + 21 H : 0.000041250 0.000007903 0.000125026 + 22 H : 0.000071586 0.000067169 0.000012589 + 23 H : 0.000127923 0.000084940 -0.000034065 + 24 H : 0.000149944 -0.000029781 -0.000092160 + 25 H : 0.000087347 -0.000005650 -0.000026857 + 26 H : 0.000065911 -0.000021673 -0.000028101 + +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 ... 0.0016368506 +RMS gradient ... 0.0001853368 +MAX gradient ... 0.0005421418 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.001255019 0.005148526 -0.000800111 + 2 C : -0.001184630 -0.003092554 0.002152997 + 3 C : 0.004232180 0.004334100 -0.002484452 + 4 C : -0.004274445 0.000274672 -0.001474266 + 5 C : 0.000760016 -0.005088890 0.002623391 + 6 C : -0.002683032 -0.005111225 0.002680373 + 7 C : 0.002462720 -0.001724515 -0.000532197 + 8 C : -0.000320221 0.001741722 0.000599982 + 9 C : -0.000303771 -0.003590140 -0.002526611 + 10 C : 0.008770464 0.002281604 0.000165005 + 11 H : -0.000349437 -0.000169147 0.000531922 + 12 H : 0.001292449 -0.002493635 -0.000204420 + 13 H : -0.000364869 -0.000208939 0.000374231 + 14 H : 0.000081722 -0.001634517 -0.000164093 + 15 H : -0.000117386 0.000471586 -0.000438324 + 16 H : 0.001408296 0.001711261 0.000327630 + 17 H : -0.001393391 0.001011194 -0.001436107 + 18 H : 0.002413722 0.002246746 -0.001943773 + 19 H : -0.001127303 0.002315885 -0.000092784 + 20 H : 0.000542103 0.000280597 0.000004735 + 21 H : -0.000395891 0.001310147 0.001228917 + 22 H : -0.000492583 -0.000004820 0.000687610 + 23 H : 0.000233569 0.000249697 -0.000210709 + 24 H : -0.001690567 0.000157990 0.000562713 + 25 H : -0.003553594 0.001755084 0.001465951 + 26 H : -0.002691101 -0.002172429 -0.001097611 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0004229880 -0.0000866884 -0.0003766139 + +Norm of the Cartesian gradient ... 0.0194403178 +RMS gradient ... 0.0022011825 +MAX gradient ... 0.0087704644 + +------- +TIMINGS +------- + +Total SCF gradient time .... 2.002 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.366 sec ( 18.3%) +RI-J Coulomb gradient .... 0.357 sec ( 17.9%) +XC gradient .... 1.231 sec ( 61.5%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.0 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 .... 26 +Number of internal coordinates .... 112 +Current Energy .... -389.818564864 Eh +Current gradient norm .... 0.019440318 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 .... 0.984428720 +Lowest eigenvalues of augmented Hessian: + -0.001470724 0.011858404 0.012419118 0.013636222 0.013910448 +Length of the computed step .... 0.178564709 +The final length of the internal step .... 0.178564709 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0168727791 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0572955145 RMS(Int)= 1.0245723466 + Iter 5: RMS(Cart)= 0.0000000208 RMS(Int)= 0.0000000170 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000758809 +Previously predicted energy change .... -0.001810377 +Actually observed energy change .... -0.002445530 +Ratio of predicted to observed change .... 1.350840272 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0024455301 0.0000050000 NO + RMS gradient 0.0013237927 0.0001000000 NO + MAX gradient 0.0054014163 0.0003000000 NO + RMS step 0.0168727791 0.0020000000 NO + MAX step 0.0526504956 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0052 Max(Angles) 2.07 + Max(Dihed) 3.02 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3470 0.002414 -0.0020 1.3450 + 2. B(C 2,C 1) 1.5152 0.000969 0.0003 1.5155 + 3. B(C 3,C 2) 1.5254 0.003588 -0.0052 1.5202 + 4. B(C 4,C 3) 1.3475 0.002785 -0.0008 1.3467 + 5. B(C 5,C 2) 1.5443 0.001529 -0.0019 1.5424 + 6. B(C 6,C 5) 1.5397 0.001920 -0.0028 1.5369 + 7. B(C 7,C 6) 1.5429 0.000411 0.0035 1.5464 + 8. B(C 8,C 7) 1.5078 0.002040 -0.0029 1.5048 + 9. B(C 9,C 8) 1.3480 0.002567 -0.0016 1.3465 + 10. B(H 10,C 0) 1.1010 0.000243 0.0001 1.1011 + 11. B(H 11,C 0) 1.1042 0.000520 0.0001 1.1043 + 12. B(H 12,C 1) 1.1070 0.000530 0.0005 1.1075 + 13. B(H 13,C 2) 1.1139 -0.000209 0.0011 1.1150 + 14. B(H 14,C 3) 1.1057 0.000489 0.0005 1.1062 + 15. B(H 15,C 4) 1.1017 0.000718 0.0006 1.1023 + 16. B(H 16,C 4) 1.1017 0.000686 -0.0004 1.1013 + 17. B(H 17,C 5) 1.1110 0.000209 0.0005 1.1115 + 18. B(H 18,C 5) 1.1105 -0.000228 0.0011 1.1116 + 19. B(H 19,C 6) 1.1116 -0.000062 -0.0013 1.1103 + 20. B(H 20,C 6) 1.1115 0.000220 -0.0000 1.1115 + 21. B(H 21,C 7) 1.1106 -0.000049 0.0002 1.1108 + 22. B(H 22,C 7) 1.1144 0.000102 -0.0003 1.1141 + 23. B(H 23,C 8) 1.1066 0.000469 0.0007 1.1074 + 24. B(H 24,C 9) 1.1031 0.000254 0.0008 1.1038 + 25. B(H 25,C 9) 1.1017 0.000699 -0.0002 1.1015 + 26. A(H 10,C 0,H 11) 118.38 0.002347 -0.92 117.47 + 27. A(C 1,C 0,H 11) 119.44 -0.003436 1.21 120.65 + 28. A(C 1,C 0,H 10) 122.17 0.001089 -0.29 121.89 + 29. A(C 0,C 1,H 12) 120.02 0.000961 -0.32 119.70 + 30. A(C 0,C 1,C 2) 124.92 -0.001739 0.69 125.60 + 31. A(C 2,C 1,H 12) 115.06 0.000777 -0.36 114.69 + 32. A(C 1,C 2,H 13) 108.34 0.001504 -1.18 107.16 + 33. A(C 1,C 2,C 3) 107.75 -0.001759 1.15 108.90 + 34. A(C 3,C 2,C 5) 113.80 0.001055 -0.01 113.79 + 35. A(C 5,C 2,H 13) 109.22 -0.000209 -0.34 108.88 + 36. A(C 1,C 2,C 5) 111.20 -0.000308 0.35 111.55 + 37. A(C 3,C 2,H 13) 106.29 -0.000228 -0.00 106.29 + 38. A(C 2,C 3,C 4) 126.77 -0.001250 0.70 127.47 + 39. A(C 4,C 3,H 14) 119.32 0.001061 -0.46 118.86 + 40. A(C 2,C 3,H 14) 113.90 0.000189 -0.24 113.66 + 41. A(H 15,C 4,H 16) 118.45 0.002944 -1.16 117.30 + 42. A(C 3,C 4,H 16) 120.02 -0.001463 0.57 120.59 + 43. A(C 3,C 4,H 15) 121.53 -0.001481 0.59 122.12 + 44. A(H 17,C 5,H 18) 108.17 0.002795 -2.02 106.16 + 45. A(C 6,C 5,H 18) 108.28 -0.001268 0.30 108.58 + 46. A(C 2,C 5,H 18) 108.26 -0.000947 0.51 108.77 + 47. A(C 6,C 5,H 17) 108.68 -0.001992 1.13 109.81 + 48. A(C 2,C 5,C 6) 114.51 0.000740 0.26 114.77 + 49. A(C 2,C 5,H 17) 108.76 0.000850 -0.29 108.47 + 50. A(C 5,C 6,H 20) 109.07 0.000281 -0.83 108.24 + 51. A(C 7,C 6,H 19) 107.39 -0.000598 0.68 108.07 + 52. A(C 5,C 6,H 19) 109.12 -0.000519 0.28 109.40 + 53. A(C 5,C 6,C 7) 116.02 0.001081 -0.29 115.73 + 54. A(H 19,C 6,H 20) 105.53 -0.001384 1.02 106.55 + 55. A(C 7,C 6,H 20) 109.20 0.000877 -0.67 108.53 + 56. A(H 21,C 7,H 22) 105.76 -0.000150 0.01 105.77 + 57. A(C 8,C 7,H 22) 109.01 -0.000274 0.08 109.09 + 58. A(C 6,C 7,H 22) 108.75 0.000041 -0.15 108.61 + 59. A(C 8,C 7,H 21) 109.54 0.000156 -0.28 109.26 + 60. A(C 6,C 7,H 21) 108.36 -0.001015 0.49 108.85 + 61. A(C 6,C 7,C 8) 115.01 0.001140 -0.15 114.85 + 62. A(C 9,C 8,H 23) 119.85 0.003227 -1.09 118.76 + 63. A(C 7,C 8,H 23) 115.92 -0.000345 0.08 115.99 + 64. A(C 7,C 8,C 9) 124.23 -0.002882 1.01 125.24 + 65. A(H 24,C 9,H 25) 120.23 0.005401 -2.07 118.16 + 66. A(C 8,C 9,H 25) 120.59 -0.002007 0.83 121.42 + 67. A(C 8,C 9,H 24) 119.18 -0.003395 1.24 120.42 + 68. D(C 2,C 1,C 0,H 10) 179.35 -0.000100 0.12 179.47 + 69. D(H 12,C 1,C 0,H 11) -179.59 0.000001 0.09 -179.50 + 70. D(H 12,C 1,C 0,H 10) 0.09 -0.000029 0.15 0.24 + 71. D(C 2,C 1,C 0,H 11) -0.32 -0.000070 0.06 -0.26 + 72. D(C 3,C 2,C 1,H 12) 64.33 -0.000232 1.81 66.13 + 73. D(C 5,C 2,C 1,C 0) 119.68 -0.000056 0.84 120.52 + 74. D(C 3,C 2,C 1,C 0) -114.97 -0.000166 1.83 -113.14 + 75. D(H 13,C 2,C 1,C 0) -0.36 -0.000574 1.83 1.47 + 76. D(C 5,C 2,C 1,H 12) -61.02 -0.000122 0.82 -60.20 + 77. D(H 14,C 3,C 2,C 5) -178.03 -0.000519 0.97 -177.06 + 78. D(H 14,C 3,C 2,C 1) 58.17 0.000471 -0.27 57.90 + 79. D(C 4,C 3,C 2,H 13) 123.09 -0.000304 0.73 123.82 + 80. D(C 4,C 3,C 2,C 5) 2.84 -0.000517 1.16 4.00 + 81. D(C 4,C 3,C 2,C 1) -120.95 0.000473 -0.08 -121.04 + 82. D(H 15,C 4,C 3,C 2) -0.84 -0.000038 -0.05 -0.90 + 83. D(H 16,C 4,C 3,H 14) 0.15 -0.000159 0.40 0.55 + 84. D(H 16,C 4,C 3,C 2) 179.24 -0.000169 0.20 179.44 + 85. D(H 15,C 4,C 3,H 14) -179.93 -0.000028 0.14 -179.79 + 86. D(H 17,C 5,C 2,H 13) -59.15 0.001391 -2.77 -61.92 + 87. D(H 17,C 5,C 2,C 3) 59.44 0.001631 -3.02 56.42 + 88. D(H 17,C 5,C 2,C 1) -178.66 -0.000146 -1.29 -179.95 + 89. D(C 6,C 5,C 2,H 13) 62.63 -0.000047 -1.38 61.26 + 90. D(C 6,C 5,C 2,C 3) -178.78 0.000193 -1.62 -180.40 + 91. D(C 6,C 5,C 2,C 1) -56.88 -0.001584 0.11 -56.77 + 92. D(H 19,C 6,C 5,H 18) -59.09 0.000612 1.18 -57.91 + 93. D(H 19,C 6,C 5,H 17) -176.38 -0.000924 2.79 -173.58 + 94. D(H 19,C 6,C 5,C 2) 61.80 -0.001039 2.20 64.00 + 95. D(C 7,C 6,C 5,H 18) 179.50 0.001044 0.27 179.77 + 96. D(C 7,C 6,C 5,H 17) 62.21 -0.000491 1.88 64.09 + 97. D(C 7,C 6,C 5,C 2) -59.61 -0.000606 1.29 -58.33 + 98. D(C 8,C 7,C 6,C 5) -57.68 -0.000778 1.53 -56.15 + 99. D(H 21,C 7,C 6,H 20) -56.91 0.000906 -0.31 -57.22 + 100. D(H 21,C 7,C 6,H 19) 57.05 -0.000588 0.91 57.96 + 101. D(H 21,C 7,C 6,C 5) 179.38 -0.000994 1.62 181.00 + 102. D(C 8,C 7,C 6,H 20) 66.03 0.001122 -0.39 65.63 + 103. D(C 8,C 7,C 6,H 19) 179.99 -0.000372 0.83 180.81 + 104. D(H 23,C 8,C 7,H 21) -176.31 -0.000425 1.81 -174.49 + 105. D(H 23,C 8,C 7,C 6) 61.39 -0.000026 1.50 62.90 + 106. D(C 9,C 8,C 7,H 22) 118.98 -0.000587 1.69 120.67 + 107. D(C 9,C 8,C 7,H 21) 3.69 -0.000341 1.78 5.47 + 108. D(C 9,C 8,C 7,C 6) -118.61 0.000058 1.47 -117.15 + 109. D(H 25,C 9,C 8,H 23) 0.07 0.000001 0.10 0.16 + 110. D(H 25,C 9,C 8,C 7) -179.93 -0.000085 0.13 -179.80 + 111. D(H 24,C 9,C 8,H 23) 179.90 0.000015 0.04 179.94 + 112. D(H 24,C 9,C 8,C 7) -0.10 -0.000071 0.08 -0.02 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.609 %) +Internal coordinates : 0.000 s ( 0.833 %) +B/P matrices and projection : 0.001 s (41.282 %) +Hessian update/contruction : 0.000 s ( 8.686 %) +Making the step : 0.001 s (30.769 %) +Converting the step to Cartesian: 0.000 s ( 3.173 %) +Storing new data : 0.000 s ( 0.833 %) +Checking convergence : 0.000 s ( 0.994 %) +Final printing : 0.000 s (12.756 %) +Total time : 0.003 s + +Time for energy+gradient : 12.495 s +Time for complete geometry iter : 13.190 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.111450 2.079176 -0.303138 + C -2.005465 0.919099 0.369241 + C -1.183556 -0.278866 -0.062255 + C -2.123703 -1.424885 -0.399450 + C -2.159780 -2.647621 0.163652 + C -0.115003 -0.640501 0.989603 + C 0.854262 0.499386 1.340487 + C 1.662482 1.080907 0.157335 + C 2.474739 0.072927 -0.609972 + C 3.817165 0.074134 -0.714308 + H -2.734888 2.909276 0.063784 + H -1.572273 2.229318 -1.255062 + H -2.559701 0.782365 1.318286 + H -0.673458 -0.002041 -1.014347 + H -2.856471 -1.179693 -1.191081 + H -1.457742 -2.947606 0.958839 + H -2.900105 -3.394039 -0.164475 + H 0.455815 -1.520792 0.622697 + H -0.626383 -0.969443 1.920188 + H 0.290375 1.330386 1.813964 + H 1.568341 0.125025 2.105555 + H 2.334382 1.878643 0.539395 + H 0.956900 1.587585 -0.540288 + H 1.901198 -0.723906 -1.122178 + H 4.415848 0.856106 -0.215747 + H 4.348474 -0.694943 -1.296935 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -3.990062 3.929074 -0.572848 + 1 C 6.0000 0 12.011 -3.789780 1.736846 0.697764 + 2 C 6.0000 0 12.011 -2.236597 -0.526981 -0.117644 + 3 C 6.0000 0 12.011 -4.013216 -2.692643 -0.754851 + 4 C 6.0000 0 12.011 -4.081392 -5.003279 0.309258 + 5 C 6.0000 0 12.011 -0.217323 -1.210371 1.870079 + 6 C 6.0000 0 12.011 1.614320 0.943702 2.533153 + 7 C 6.0000 0 12.011 3.141636 2.042619 0.297321 + 8 C 6.0000 0 12.011 4.676579 0.137813 -1.152680 + 9 C 6.0000 0 12.011 7.213397 0.140093 -1.349847 + 10 H 1.0000 0 1.008 -5.168190 5.497735 0.120535 + 11 H 1.0000 0 1.008 -2.971166 4.212801 -2.371723 + 12 H 1.0000 0 1.008 -4.837133 1.478456 2.491199 + 13 H 1.0000 0 1.008 -1.272652 -0.003857 -1.916838 + 14 H 1.0000 0 1.008 -5.397948 -2.229296 -2.250817 + 15 H 1.0000 0 1.008 -2.754732 -5.570168 1.811944 + 16 H 1.0000 0 1.008 -5.480405 -6.413805 -0.310812 + 17 H 1.0000 0 1.008 0.861365 -2.873880 1.176726 + 18 H 1.0000 0 1.008 -1.183693 -1.831982 3.628629 + 19 H 1.0000 0 1.008 0.548729 2.514065 3.427895 + 20 H 1.0000 0 1.008 2.963735 0.236264 3.978922 + 21 H 1.0000 0 1.008 4.411343 3.550121 1.019309 + 22 H 1.0000 0 1.008 1.808279 3.000101 -1.020995 + 23 H 1.0000 0 1.008 3.592744 -1.367984 -2.120609 + 24 H 1.0000 0 1.008 8.344743 1.617805 -0.407702 + 25 H 1.0000 0 1.008 8.217426 -1.313253 -2.450853 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.345029674477 0.00000000 0.00000000 + C 2 1 0 1.515534512673 125.60316257 0.00000000 + C 3 2 1 1.520176060338 108.88444961 246.87233548 + C 4 3 2 1.346650767001 127.46815447 238.95798622 + C 3 2 1 1.542398079078 111.52343542 120.52195572 + C 6 3 2 1.536858275439 114.75419350 303.22451361 + C 7 6 3 1.546361793087 115.71316303 301.66696331 + C 8 7 6 1.504840748961 114.85655257 303.83390277 + C 9 8 7 1.346475188946 125.24333587 242.85058860 + H 1 2 3 1.101077956333 121.88796297 179.47213178 + H 1 2 3 1.104270387779 120.64565093 359.73591465 + H 2 1 3 1.107501256578 119.69793033 180.76477814 + H 3 2 1 1.115039098398 107.15525543 1.45842415 + H 4 3 2 1.106231849588 113.65930415 57.89671848 + H 5 4 3 1.102348079846 122.11807153 359.10392572 + H 5 4 3 1.101312640889 120.58479499 179.43750566 + H 6 3 2 1.111470109111 108.44341426 180.05125309 + H 6 3 2 1.111620991554 108.75825733 65.02574712 + H 7 6 3 1.110274882963 109.40170602 63.99043344 + H 7 6 3 1.111478492839 108.21155673 179.69883315 + H 8 7 6 1.110766420738 108.84831871 180.98862743 + H 8 7 6 1.114112434806 108.60918767 66.27743217 + H 9 8 7 1.107360356045 115.99414263 62.89187517 + H 10 9 8 1.103840735674 120.42224403 0.00000000 + H 10 9 8 1.101464389973 121.41801773 180.20494322 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.541737726758 0.00000000 0.00000000 + C 2 1 0 2.863945175458 125.60316257 0.00000000 + C 3 2 1 2.872716429382 108.88444961 246.87233548 + C 4 3 2 2.544801147668 127.46815447 238.95798622 + C 3 2 1 2.914709958943 111.52343542 120.52195572 + C 6 3 2 2.904241247231 114.75419350 303.22451361 + C 7 6 3 2.922200292894 115.71316303 301.66696331 + C 8 7 6 2.843736890700 114.85655257 303.83390277 + C 9 8 7 2.544469353229 125.24333587 242.85058860 + H 1 2 3 2.080735789566 121.88796297 179.47213178 + H 1 2 3 2.086768610701 120.64565093 359.73591465 + H 2 1 3 2.092874067906 119.69793033 180.76477814 + H 3 2 1 2.107118524587 107.15525543 1.45842415 + H 4 3 2 2.090475236343 113.65930415 57.89671848 + H 5 4 3 2.083135975163 122.11807153 359.10392572 + H 5 4 3 2.081179279106 120.58479499 179.43750566 + H 6 3 2 2.100374112259 108.44341426 180.05125309 + H 6 3 2 2.100659238755 108.75825733 65.02574712 + H 7 6 3 2.098115462172 109.40170602 63.99043344 + H 7 6 3 2.100389955209 108.21155673 179.69883315 + H 8 7 6 2.099044333951 108.84831871 180.98862743 + H 8 7 6 2.105367384180 108.60918767 66.27743217 + H 9 8 7 2.092607804487 115.99414263 62.89187517 + H 10 9 8 2.085956685890 120.42224403 0.00000000 + H 10 9 8 2.081466043316 121.41801773 180.20494322 + + + + ************************************************************ + * 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 ... 26 +Number of basis functions ... 220 +Number of shells ... 108 +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 ... 666 + # of shells in Aux-J ... 230 + 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 = 108 + => 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 ... 5886 +Shell pairs after pre-screening ... 5272 +Total number of primitive shell pairs ... 20278 +Primitive shell pairs kept ... 12928 + la=0 lb=0: 1789 shell pairs + la=1 lb=0: 2004 shell pairs + la=1 lb=1: 585 shell pairs + la=2 lb=0: 542 shell pairs + la=2 lb=1: 306 shell pairs + la=2 lb=2: 46 shell pairs + +Checking whether 4 symmetric matrices of dimension 220 fit in memory +:Max Core in MB = 4096.00 + MB in use = 10.32 + MB left = 4085.68 + MB needed = 0.74 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 502.345359905524 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.013e-03 +Time for diagonalization ... 0.012 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.003 sec +Total time needed ... 0.060 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 ... 111136 +Total number of batches ... 1749 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4274 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.8 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 29.0 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 0.9 sec +Maximum memory used throughout the entire GUESS-calculation: 13.3 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 -389.7924192609524425 0.00e+00 5.21e-04 4.25e-03 1.95e-02 0.700 0.3 + 2 -389.7931425280454505 -7.23e-04 4.86e-04 3.79e-03 1.50e-02 0.700 0.5 + ***Turning on AO-DIIS*** + 3 -389.7937007978392785 -5.58e-04 3.82e-04 2.83e-03 1.09e-02 0.700 0.5 + 4 -389.7940979285466483 -3.97e-04 9.44e-04 6.71e-03 7.74e-03 0.000 0.5 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -389.7950289741870620 -9.31e-04 3.54e-05 1.83e-04 1.43e-04 0.3 + *** Restarting incremental Fock matrix formation *** + 6 -389.7950296211503201 -6.47e-07 2.86e-05 1.46e-04 5.99e-05 0.5 + 7 -389.7950297602410501 -1.39e-07 1.36e-05 1.24e-04 3.69e-05 0.2 + 8 -389.7950297252655218 3.50e-08 1.05e-05 7.19e-05 7.02e-05 0.2 + 9 -389.7950297837337530 -5.85e-08 7.28e-06 6.70e-05 1.17e-05 0.2 + 10 -389.7950297778327240 5.90e-09 4.58e-06 3.86e-05 8.64e-06 0.3 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.79502978732262 Eh -10606.86200 eV + +Components: +Nuclear Repulsion : 502.34535990552388 Eh 13669.51219 eV +Electronic Energy : -892.14038969284650 Eh -24276.37419 eV +One Electron Energy: -1519.98204148568630 Eh -41360.81409 eV +Two Electron Energy: 627.84165179283980 Eh 17084.43990 eV + +Virial components: +Potential Energy : -774.67956010962598 Eh -21080.10252 eV +Kinetic Energy : 384.88453032230331 Eh 10473.24052 eV +Virial Ratio : 2.01275837057132 + +DFT components: +N(Alpha) : 37.999953581781 electrons +N(Beta) : 37.999953581781 electrons +N(Total) : 75.999907163562 electrons +E(X) : -56.948972697926 Eh +E(C) : -2.469864491252 Eh +E(XC) : -59.418837189178 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -5.9010e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.8587e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.5796e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.4314e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 8.6392e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.8755e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 4 sec +Finished LeanSCF after 4.6 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 14.4 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.024410923 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.819440710669 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) +XC gradient ... done ( 1.2 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000398909 0.000537072 -0.000165103 + 2 C : -0.000431739 0.000304018 0.000021373 + 3 C : -0.000250928 -0.000086938 -0.000080971 + 4 C : -0.000306251 -0.000354378 -0.000184416 + 5 C : -0.000222273 -0.000506527 -0.000028007 + 6 C : 0.000053100 -0.000231084 0.000315619 + 7 C : 0.000235632 0.000104700 0.000430765 + 8 C : 0.000358308 0.000262052 0.000012018 + 9 C : 0.000430248 -0.000006324 -0.000228380 + 10 C : 0.000417924 -0.000046554 -0.000180290 + 11 H : -0.000059767 0.000091888 -0.000010218 + 12 H : -0.000094223 0.000135414 -0.000071443 + 13 H : -0.000119461 0.000091725 0.000044835 + 14 H : -0.000095120 -0.000015168 -0.000068856 + 15 H : -0.000078794 -0.000087730 -0.000066683 + 16 H : -0.000057295 -0.000132929 0.000008242 + 17 H : -0.000045050 -0.000081920 -0.000009396 + 18 H : 0.000029474 -0.000085207 0.000063697 + 19 H : 0.000017685 -0.000044849 0.000117309 + 20 H : 0.000070958 0.000045195 0.000125565 + 21 H : 0.000040677 0.000008961 0.000124514 + 22 H : 0.000070855 0.000068238 0.000012959 + 23 H : 0.000127815 0.000088407 -0.000030174 + 24 H : 0.000153406 -0.000027168 -0.000095801 + 25 H : 0.000087636 -0.000007729 -0.000027502 + 26 H : 0.000066091 -0.000023163 -0.000029654 + +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 ... 0.0016508793 +RMS gradient ... 0.0001869253 +MAX gradient ... 0.0005370718 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000969182 0.002217763 0.000230367 + 2 C : 0.000113046 0.000418601 -0.000665082 + 3 C : 0.000818907 0.001521769 -0.000486385 + 4 C : -0.000269697 -0.000264144 -0.000189864 + 5 C : -0.000784850 -0.003114641 0.000727447 + 6 C : -0.000351700 -0.001606072 0.001366036 + 7 C : -0.001446775 0.001132988 0.001328165 + 8 C : 0.000151518 0.000244660 -0.000494939 + 9 C : 0.000412665 -0.000143569 -0.000236059 + 10 C : 0.003913071 -0.000050098 -0.000737593 + 11 H : -0.000095257 -0.000031436 0.000132221 + 12 H : 0.000615887 -0.000872818 -0.000316394 + 13 H : -0.000219030 -0.000483260 0.000504496 + 14 H : 0.000064392 -0.000156764 -0.000092687 + 15 H : -0.000190933 0.000542537 -0.000438923 + 16 H : 0.000897210 0.000450405 0.000456380 + 17 H : -0.000539644 0.000253901 -0.000459744 + 18 H : 0.000467824 0.000186784 -0.000581477 + 19 H : -0.000073364 0.000228712 -0.000061829 + 20 H : 0.000194025 -0.000266558 -0.000177835 + 21 H : 0.000198054 -0.000355855 -0.000062159 + 22 H : 0.000145208 -0.000019042 -0.000133766 + 23 H : 0.000032508 0.000252220 0.000048630 + 24 H : -0.001010432 -0.000243516 0.000074413 + 25 H : -0.001213742 0.000862702 0.000754929 + 26 H : -0.000859709 -0.000705268 -0.000488350 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0003444190 -0.0001163242 -0.0005369669 + +Norm of the Cartesian gradient ... 0.0075827904 +RMS gradient ... 0.0008585819 +MAX gradient ... 0.0039130714 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.633 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.109 sec ( 6.7%) +RI-J Coulomb gradient .... 0.317 sec ( 19.4%) +XC gradient .... 1.164 sec ( 71.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.0 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 .... 26 +Number of internal coordinates .... 112 +Current Energy .... -389.819440711 Eh +Current gradient norm .... 0.007582790 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 .... 0.997428313 +Lowest eigenvalues of augmented Hessian: + -0.000178409 0.011238385 0.012451300 0.013256507 0.013910710 +Length of the computed step .... 0.071855981 +The final length of the internal step .... 0.071855981 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0067897520 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0211535768 RMS(Int)= 0.5923643233 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000089665 +Previously predicted energy change .... -0.000758809 +Actually observed energy change .... -0.000875847 +Ratio of predicted to observed change .... 1.154238238 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0008758466 0.0000050000 NO + RMS gradient 0.0006275520 0.0001000000 NO + MAX gradient 0.0025186693 0.0003000000 NO + RMS step 0.0067897520 0.0020000000 NO + MAX step 0.0221941371 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0033 Max(Angles) 0.74 + Max(Dihed) 1.27 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3450 0.001141 -0.0010 1.3440 + 2. B(C 2,C 1) 1.5155 0.001244 -0.0013 1.5142 + 3. B(C 3,C 2) 1.5202 0.002134 -0.0033 1.5168 + 4. B(C 4,C 3) 1.3467 0.002519 -0.0017 1.3450 + 5. B(C 5,C 2) 1.5424 0.000888 -0.0014 1.5410 + 6. B(C 6,C 5) 1.5369 0.000841 -0.0014 1.5355 + 7. B(C 7,C 6) 1.5464 0.001838 -0.0015 1.5448 + 8. B(C 8,C 7) 1.5048 0.001170 -0.0018 1.5030 + 9. B(C 9,C 8) 1.3465 0.001870 -0.0015 1.3450 + 10. B(H 10,C 0) 1.1011 0.000072 0.0000 1.1011 + 11. B(H 11,C 0) 1.1043 0.000456 -0.0005 1.1038 + 12. B(H 12,C 1) 1.1075 0.000601 -0.0006 1.1069 + 13. B(H 13,C 2) 1.1150 0.000069 0.0001 1.1152 + 14. B(H 14,C 3) 1.1062 0.000556 -0.0006 1.1056 + 15. B(H 15,C 4) 1.1023 0.000786 -0.0008 1.1016 + 16. B(H 16,C 4) 1.1013 0.000325 -0.0004 1.1009 + 17. B(H 17,C 5) 1.1115 0.000283 -0.0002 1.1112 + 18. B(H 18,C 5) 1.1116 -0.000086 0.0004 1.1120 + 19. B(H 19,C 6) 1.1103 -0.000371 0.0003 1.1106 + 20. B(H 20,C 6) 1.1115 0.000202 -0.0003 1.1112 + 21. B(H 21,C 7) 1.1108 0.000028 -0.0000 1.1107 + 22. B(H 22,C 7) 1.1141 0.000067 -0.0001 1.1140 + 23. B(H 23,C 8) 1.1074 0.000663 -0.0007 1.1067 + 24. B(H 24,C 9) 1.1038 0.000296 -0.0002 1.1037 + 25. B(H 25,C 9) 1.1015 0.000334 -0.0003 1.1012 + 26. A(H 10,C 0,H 11) 117.47 0.000811 -0.32 117.15 + 27. A(C 1,C 0,H 11) 120.65 -0.001318 0.44 121.09 + 28. A(C 1,C 0,H 10) 121.89 0.000507 -0.12 121.76 + 29. A(C 0,C 1,H 12) 119.70 0.000246 -0.11 119.59 + 30. A(C 0,C 1,C 2) 125.60 0.000364 0.06 125.66 + 31. A(C 2,C 1,H 12) 114.69 -0.000610 0.05 114.74 + 32. A(C 1,C 2,H 13) 107.16 -0.000063 -0.21 106.94 + 33. A(C 1,C 2,C 3) 108.88 0.000090 0.16 109.05 + 34. A(C 3,C 2,C 5) 113.76 -0.000360 0.11 113.87 + 35. A(C 5,C 2,H 13) 108.88 -0.000042 -0.05 108.83 + 36. A(C 1,C 2,C 5) 111.52 0.000301 -0.03 111.49 + 37. A(C 3,C 2,H 13) 106.30 0.000076 -0.00 106.30 + 38. A(C 2,C 3,C 4) 127.47 0.000967 -0.02 127.45 + 39. A(C 4,C 3,H 14) 118.86 -0.000011 -0.10 118.77 + 40. A(C 2,C 3,H 14) 113.66 -0.000956 0.12 113.78 + 41. A(H 15,C 4,H 16) 117.30 0.000995 -0.40 116.90 + 42. A(C 3,C 4,H 16) 120.58 -0.000374 0.17 120.76 + 43. A(C 3,C 4,H 15) 122.12 -0.000621 0.22 122.34 + 44. A(H 17,C 5,H 18) 106.16 0.000321 -0.49 105.67 + 45. A(C 6,C 5,H 18) 108.57 -0.000042 0.01 108.58 + 46. A(C 2,C 5,H 18) 108.76 -0.000005 0.04 108.80 + 47. A(C 6,C 5,H 17) 109.81 -0.000176 0.28 110.09 + 48. A(C 2,C 5,C 6) 114.75 0.000018 0.10 114.85 + 49. A(C 2,C 5,H 17) 108.44 -0.000088 0.02 108.46 + 50. A(C 5,C 6,H 20) 108.21 -0.000271 -0.05 108.16 + 51. A(C 7,C 6,H 19) 108.08 -0.000105 0.09 108.16 + 52. A(C 5,C 6,H 19) 109.40 -0.000035 0.00 109.40 + 53. A(C 5,C 6,C 7) 115.71 0.000423 -0.08 115.63 + 54. A(H 19,C 6,H 20) 106.55 0.000227 0.09 106.64 + 55. A(C 7,C 6,H 20) 108.51 -0.000247 -0.05 108.47 + 56. A(H 21,C 7,H 22) 105.77 -0.000201 0.09 105.86 + 57. A(C 8,C 7,H 22) 109.10 -0.000001 0.02 109.12 + 58. A(C 6,C 7,H 22) 108.61 -0.000428 0.03 108.64 + 59. A(C 8,C 7,H 21) 109.27 -0.000604 0.06 109.32 + 60. A(C 6,C 7,H 21) 108.85 -0.000141 0.06 108.91 + 61. A(C 6,C 7,C 8) 114.86 0.001262 -0.25 114.61 + 62. A(C 9,C 8,H 23) 118.76 0.000812 -0.33 118.43 + 63. A(C 7,C 8,H 23) 115.99 -0.000844 0.17 116.16 + 64. A(C 7,C 8,C 9) 125.24 0.000032 0.16 125.41 + 65. A(H 24,C 9,H 25) 118.16 0.001952 -0.74 117.42 + 66. A(C 8,C 9,H 25) 121.42 -0.000471 0.25 121.66 + 67. A(C 8,C 9,H 24) 120.42 -0.001481 0.49 120.91 + 68. D(C 2,C 1,C 0,H 10) 179.47 -0.000031 0.04 179.51 + 69. D(H 12,C 1,C 0,H 11) -179.50 0.000006 0.01 -179.49 + 70. D(H 12,C 1,C 0,H 10) 0.24 -0.000019 0.05 0.29 + 71. D(C 2,C 1,C 0,H 11) -0.26 -0.000006 0.00 -0.26 + 72. D(C 3,C 2,C 1,H 12) 66.14 -0.000183 0.77 66.91 + 73. D(C 5,C 2,C 1,C 0) 120.52 0.000005 0.52 121.04 + 74. D(C 3,C 2,C 1,C 0) -113.13 -0.000177 0.78 -112.35 + 75. D(H 13,C 2,C 1,C 0) 1.46 -0.000077 0.74 2.20 + 76. D(C 5,C 2,C 1,H 12) -60.21 -0.000001 0.51 -59.70 + 77. D(H 14,C 3,C 2,C 5) -177.05 0.000038 0.41 -176.64 + 78. D(H 14,C 3,C 2,C 1) 57.90 -0.000166 0.25 58.14 + 79. D(C 4,C 3,C 2,H 13) 123.82 -0.000127 0.40 124.22 + 80. D(C 4,C 3,C 2,C 5) 4.01 0.000086 0.39 4.40 + 81. D(C 4,C 3,C 2,C 1) -121.04 -0.000118 0.22 -120.82 + 82. D(H 15,C 4,C 3,C 2) -0.90 -0.000124 0.14 -0.75 + 83. D(H 16,C 4,C 3,H 14) 0.55 -0.000073 0.15 0.70 + 84. D(H 16,C 4,C 3,C 2) 179.44 -0.000131 0.18 179.61 + 85. D(H 15,C 4,C 3,H 14) -179.79 -0.000065 0.12 -179.67 + 86. D(H 17,C 5,C 2,H 13) -61.92 0.000322 -1.15 -63.07 + 87. D(H 17,C 5,C 2,C 3) 56.42 0.000164 -1.11 55.31 + 88. D(H 17,C 5,C 2,C 1) -179.95 0.000246 -0.83 -180.78 + 89. D(C 6,C 5,C 2,H 13) 61.26 0.000038 -0.73 60.53 + 90. D(C 6,C 5,C 2,C 3) 179.60 -0.000121 -0.69 178.91 + 91. D(C 6,C 5,C 2,C 1) -56.78 -0.000039 -0.41 -57.19 + 92. D(H 19,C 6,C 5,H 18) -57.91 0.000148 0.13 -57.78 + 93. D(H 19,C 6,C 5,H 17) -173.57 -0.000117 0.55 -173.02 + 94. D(H 19,C 6,C 5,C 2) 63.99 0.000122 0.27 64.26 + 95. D(C 7,C 6,C 5,H 18) 179.76 0.000010 0.06 179.83 + 96. D(C 7,C 6,C 5,H 17) 64.11 -0.000255 0.48 64.59 + 97. D(C 7,C 6,C 5,C 2) -58.33 -0.000016 0.20 -58.14 + 98. D(C 8,C 7,C 6,C 5) -56.17 0.000109 0.23 -55.93 + 99. D(H 21,C 7,C 6,H 20) -57.20 -0.000135 0.13 -57.07 + 100. D(H 21,C 7,C 6,H 19) 57.96 -0.000051 0.25 58.21 + 101. D(H 21,C 7,C 6,C 5) -179.01 0.000117 0.27 -178.74 + 102. D(C 8,C 7,C 6,H 20) 65.64 -0.000144 0.09 65.73 + 103. D(C 8,C 7,C 6,H 19) -179.19 -0.000060 0.21 -178.98 + 104. D(H 23,C 8,C 7,H 21) -174.49 0.000036 0.94 -173.54 + 105. D(H 23,C 8,C 7,C 6) 62.89 -0.000210 1.00 63.89 + 106. D(C 9,C 8,C 7,H 22) 120.67 -0.000535 1.27 121.94 + 107. D(C 9,C 8,C 7,H 21) 5.47 0.000036 1.11 6.58 + 108. D(C 9,C 8,C 7,C 6) -117.15 -0.000210 1.16 -115.98 + 109. D(H 25,C 9,C 8,H 23) 0.16 0.000047 0.03 0.19 + 110. D(H 25,C 9,C 8,C 7) -179.80 0.000048 -0.15 -179.95 + 111. D(H 24,C 9,C 8,H 23) 179.94 0.000034 0.04 179.97 + 112. D(H 24,C 9,C 8,C 7) -0.02 0.000035 -0.14 -0.16 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.855 %) +Internal coordinates : 0.000 s ( 0.783 %) +B/P matrices and projection : 0.002 s (29.094 %) +Hessian update/contruction : 0.001 s ( 7.984 %) +Making the step : 0.004 s (47.917 %) +Converting the step to Cartesian: 0.000 s ( 3.637 %) +Storing new data : 0.000 s ( 1.072 %) +Checking convergence : 0.000 s ( 1.120 %) +Final printing : 0.001 s ( 7.490 %) +Total time : 0.008 s + +Time for energy+gradient : 9.645 s +Time for complete geometry iter : 10.226 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.127443 2.074995 -0.300834 + C -2.007536 0.918423 0.373189 + C -1.180094 -0.273702 -0.059243 + C -2.109103 -1.421779 -0.405135 + C -2.142539 -2.644024 0.155154 + C -0.111807 -0.630800 0.992397 + C 0.857553 0.508185 1.339849 + C 1.660987 1.087111 0.154171 + C 2.462902 0.073383 -0.612929 + C 3.804434 0.050322 -0.706952 + H -2.755148 2.899913 0.070533 + H -1.599649 2.234810 -1.256952 + H -2.554730 0.781576 1.325560 + H -0.669346 0.012431 -1.008361 + H -2.837097 -1.181606 -1.201879 + H -1.448904 -2.944068 0.956607 + H -2.872573 -3.397065 -0.179600 + H 0.453986 -1.516803 0.632236 + H -0.621926 -0.958736 1.924503 + H 0.295061 1.339254 1.815588 + H 1.574701 0.132677 2.101088 + H 2.338466 1.881947 0.532333 + H 0.953977 1.594895 -0.540962 + H 1.884515 -0.712310 -1.135277 + H 4.421373 0.814156 -0.202901 + H 4.329943 -0.723186 -1.288394 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.020285 3.921173 -0.568495 + 1 C 6.0000 0 12.011 -3.793694 1.735568 0.705225 + 2 C 6.0000 0 12.011 -2.230055 -0.517222 -0.111953 + 3 C 6.0000 0 12.011 -3.985627 -2.686773 -0.765594 + 4 C 6.0000 0 12.011 -4.048812 -4.996481 0.293199 + 5 C 6.0000 0 12.011 -0.211285 -1.192040 1.875359 + 6 C 6.0000 0 12.011 1.620540 0.960330 2.531947 + 7 C 6.0000 0 12.011 3.138810 2.054342 0.291341 + 8 C 6.0000 0 12.011 4.654210 0.138675 -1.158267 + 9 C 6.0000 0 12.011 7.189339 0.095094 -1.335945 + 10 H 1.0000 0 1.008 -5.206476 5.480041 0.133288 + 11 H 1.0000 0 1.008 -3.022898 4.223178 -2.375295 + 12 H 1.0000 0 1.008 -4.827740 1.476965 2.504946 + 13 H 1.0000 0 1.008 -1.264880 0.023491 -1.905525 + 14 H 1.0000 0 1.008 -5.361337 -2.232912 -2.271223 + 15 H 1.0000 0 1.008 -2.738031 -5.563482 1.807725 + 16 H 1.0000 0 1.008 -5.428376 -6.419523 -0.339395 + 17 H 1.0000 0 1.008 0.857910 -2.866342 1.194753 + 18 H 1.0000 0 1.008 -1.175269 -1.811748 3.636784 + 19 H 1.0000 0 1.008 0.557584 2.530824 3.430963 + 20 H 1.0000 0 1.008 2.975754 0.250724 3.970481 + 21 H 1.0000 0 1.008 4.419061 3.556364 1.005964 + 22 H 1.0000 0 1.008 1.802756 3.013915 -1.022269 + 23 H 1.0000 0 1.008 3.561218 -1.346070 -2.145362 + 24 H 1.0000 0 1.008 8.355184 1.538531 -0.383428 + 25 H 1.0000 0 1.008 8.182407 -1.366624 -2.434711 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.344003195622 0.00000000 0.00000000 + C 2 1 0 1.514206226854 125.66401627 0.00000000 + C 3 2 1 1.516832037052 109.04649172 247.64682800 + C 4 3 2 1.344962413025 127.44941889 239.18028408 + C 3 2 1 1.541007223303 111.49191397 121.04901895 + C 6 3 2 1.535469953115 114.84599510 302.81571733 + C 7 6 3 1.544827616743 115.63524867 301.86235012 + C 8 7 6 1.503047853221 114.60984428 304.06510523 + C 9 8 7 1.345021199476 125.40716545 244.01373307 + H 1 2 3 1.101097505897 121.76363899 179.51292544 + H 1 2 3 1.103752046035 121.08859205 359.73778820 + H 2 1 3 1.106869041874 119.59009805 180.77378801 + H 3 2 1 1.115150398617 106.93786198 2.19735711 + H 4 3 2 1.105649464653 113.77698499 58.14011317 + H 5 4 3 1.101582052984 122.34077913 359.24693248 + H 5 4 3 1.100945526756 120.75737403 179.61492038 + H 6 3 2 1.111232839278 108.45420745 179.21591461 + H 6 3 2 1.112018169117 108.80524764 64.73136096 + H 7 6 3 1.110585870579 109.40677954 64.25240819 + H 7 6 3 1.111212882768 108.16659976 180.04156917 + H 8 7 6 1.110742589426 108.90958347 181.26475021 + H 8 7 6 1.113964413185 108.64377941 66.39554471 + H 9 8 7 1.106658191738 116.16052959 63.88401357 + H 10 9 8 1.103685743272 120.91318066 359.83798055 + H 10 9 8 1.101157907268 121.66494330 180.05559926 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.539797962841 0.00000000 0.00000000 + C 2 1 0 2.861435079032 125.66401627 0.00000000 + C 3 2 1 2.866397141186 109.04649172 247.64682800 + C 4 3 2 2.541610621036 127.44941889 239.18028408 + C 3 2 1 2.912081622437 111.49191397 121.04901895 + C 6 3 2 2.901617698251 114.84599510 302.81571733 + C 7 6 3 2.919301119762 115.63524867 301.86235012 + C 8 7 6 2.840348808765 114.60984428 304.06510523 + C 9 8 7 2.541721711328 125.40716545 244.01373307 + H 1 2 3 2.080772732888 121.76363899 179.51292544 + H 1 2 3 2.085789086761 121.08859205 359.73778820 + H 2 1 3 2.091679355258 119.59009805 180.77378801 + H 3 2 1 2.107328851520 106.93786198 2.19735711 + H 4 3 2 2.089374688310 113.77698499 58.14011317 + H 5 4 3 2.081688394182 122.34077913 359.24693248 + H 5 4 3 2.080485533935 120.75737403 179.61492038 + H 6 3 2 2.099925737255 108.45420745 179.21591461 + H 6 3 2 2.101409795575 108.80524764 64.73136096 + H 7 6 3 2.098703143596 109.40677954 64.25240819 + H 7 6 3 2.099888024916 108.16659976 180.04156917 + H 8 7 6 2.098999299297 108.90958347 181.26475021 + H 8 7 6 2.105087663854 108.64377941 66.39554471 + H 9 8 7 2.091280906245 116.16052959 63.88401357 + H 10 9 8 2.085663792698 120.91318066 359.83798055 + H 10 9 8 2.080886874938 121.66494330 180.05559926 + + + + ************************************************************ + * 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 ... 26 +Number of basis functions ... 220 +Number of shells ... 108 +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 ... 666 + # of shells in Aux-J ... 230 + 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 = 108 + => 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 ... 5886 +Shell pairs after pre-screening ... 5273 +Total number of primitive shell pairs ... 20278 +Primitive shell pairs kept ... 12932 + la=0 lb=0: 1789 shell pairs + la=1 lb=0: 2004 shell pairs + la=1 lb=1: 585 shell pairs + la=2 lb=0: 542 shell pairs + la=2 lb=1: 306 shell pairs + la=2 lb=2: 47 shell pairs + +Checking whether 4 symmetric matrices of dimension 220 fit in memory +:Max Core in MB = 4096.00 + MB in use = 10.33 + MB left = 4085.67 + MB needed = 0.74 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 502.866267144561 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.007e-03 +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 ... 0.007 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 ... 111135 +Total number of batches ... 1748 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4274 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 29.0 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 0.6 sec +Maximum memory used throughout the entire GUESS-calculation: 13.3 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 -389.7947222426921599 0.00e+00 1.88e-04 1.92e-03 8.17e-03 0.700 0.2 + 2 -389.7948304613320261 -1.08e-04 1.80e-04 1.80e-03 6.35e-03 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -389.7949152496867100 -8.48e-05 1.45e-04 1.39e-03 4.63e-03 0.700 0.2 + 4 -389.7949757142220051 -6.05e-05 3.60e-04 3.38e-03 3.30e-03 0.000 0.3 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -389.7951177125183904 -1.42e-04 1.48e-05 9.30e-05 7.26e-05 0.3 + *** Restarting incremental Fock matrix formation *** + 6 -389.7951178483663170 -1.36e-07 1.30e-05 9.64e-05 2.60e-05 0.3 + 7 -389.7951178477188705 6.47e-10 8.01e-06 7.12e-05 4.84e-05 0.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 7 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.79511786575813 Eh -10606.86440 eV + +Components: +Nuclear Repulsion : 502.86626714456099 Eh 13683.68679 eV +Electronic Energy : -892.66138501031912 Eh -24290.55119 eV +One Electron Energy: -1521.01342645380601 Eh -41388.87950 eV +Two Electron Energy: 628.35204144348688 Eh 17098.32831 eV + +Virial components: +Potential Energy : -774.71019568882843 Eh -21080.93616 eV +Kinetic Energy : 384.91507782307025 Eh 10474.07176 eV +Virial Ratio : 2.01267822520824 + +DFT components: +N(Alpha) : 37.999943795289 electrons +N(Beta) : 37.999943795289 electrons +N(Total) : 75.999887590579 electrons +E(X) : -56.956437797112 Eh +E(C) : -2.470427808512 Eh +E(XC) : -59.426865605624 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -6.4745e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 7.1153e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 8.0087e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 7.2644e-05 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 4.8442e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.0450e-04 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: 14.5 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.024440762 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.819558627370 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.8 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000401820 0.000535110 -0.000163553 + 2 C : -0.000433556 0.000302940 0.000023190 + 3 C : -0.000251682 -0.000086483 -0.000079350 + 4 C : -0.000305932 -0.000356475 -0.000185813 + 5 C : -0.000220788 -0.000508478 -0.000029767 + 6 C : 0.000051834 -0.000228599 0.000317649 + 7 C : 0.000236036 0.000108389 0.000430355 + 8 C : 0.000357715 0.000264955 0.000010137 + 9 C : 0.000430799 -0.000005213 -0.000229939 + 10 C : 0.000421260 -0.000050820 -0.000181393 + 11 H : -0.000060139 0.000091465 -0.000009999 + 12 H : -0.000094074 0.000134730 -0.000070696 + 13 H : -0.000119878 0.000091311 0.000045314 + 14 H : -0.000095176 -0.000014341 -0.000067568 + 15 H : -0.000078307 -0.000088344 -0.000067318 + 16 H : -0.000056987 -0.000133351 0.000008019 + 17 H : -0.000044720 -0.000082372 -0.000009858 + 18 H : 0.000028390 -0.000085097 0.000064242 + 19 H : 0.000017292 -0.000044244 0.000118379 + 20 H : 0.000071301 0.000046112 0.000125605 + 21 H : 0.000040567 0.000009822 0.000124369 + 22 H : 0.000070432 0.000068807 0.000012384 + 23 H : 0.000128445 0.000089505 -0.000030483 + 24 H : 0.000154106 -0.000026553 -0.000096820 + 25 H : 0.000088316 -0.000008691 -0.000027306 + 26 H : 0.000066568 -0.000024085 -0.000029778 + +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 ... 0.0016543671 +RMS gradient ... 0.0001873202 +MAX gradient ... 0.0005351095 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000418622 0.000659913 0.000327584 + 2 C : 0.000229557 0.000710748 -0.000949838 + 3 C : -0.000389570 0.000320470 0.000052992 + 4 C : 0.000499870 -0.000444784 0.000410131 + 5 C : -0.000513446 -0.001052789 0.000002499 + 6 C : 0.000259459 -0.000242388 0.000416829 + 7 C : -0.001205191 0.000951766 0.000851814 + 8 C : 0.000186956 -0.000340583 -0.000388661 + 9 C : 0.000549688 0.000405836 0.000329289 + 10 C : 0.001292353 -0.000300061 -0.000629967 + 11 H : 0.000022190 -0.000029791 0.000036133 + 12 H : 0.000197073 -0.000365630 -0.000078775 + 13 H : 0.000004634 -0.000345374 0.000164758 + 14 H : 0.000017992 0.000069636 -0.000023202 + 15 H : -0.000027504 0.000310362 -0.000133853 + 16 H : 0.000300047 0.000212133 0.000105763 + 17 H : -0.000119672 0.000158013 -0.000155780 + 18 H : -0.000111841 -0.000108042 -0.000126673 + 19 H : 0.000127502 -0.000166195 -0.000005349 + 20 H : 0.000059365 -0.000150003 -0.000145432 + 21 H : 0.000164868 -0.000434549 -0.000280448 + 22 H : 0.000168100 -0.000017822 -0.000127031 + 23 H : 0.000000292 0.000109714 0.000044605 + 24 H : -0.000410181 -0.000076108 0.000126796 + 25 H : -0.000530946 0.000296967 0.000326365 + 26 H : -0.000352973 -0.000131439 -0.000150550 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0003092118 -0.0001102101 -0.0005721880 + +Norm of the Cartesian gradient ... 0.0035799029 +RMS gradient ... 0.0004053442 +MAX gradient ... 0.0012923532 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.162 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.061 sec ( 5.3%) +RI-J Coulomb gradient .... 0.248 sec ( 21.3%) +XC gradient .... 0.812 sec ( 69.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.0 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 .... 26 +Number of internal coordinates .... 112 +Current Energy .... -389.819558627 Eh +Current gradient norm .... 0.003579903 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 .... 0.998412004 +Lowest eigenvalues of augmented Hessian: + -0.000062469 0.009331668 0.012446052 0.012742142 0.013920472 +Length of the computed step .... 0.056423155 +The final length of the internal step .... 0.056423155 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0053314871 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0173814049 RMS(Int)= 0.5933368067 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000031334 +Previously predicted energy change .... -0.000089665 +Actually observed energy change .... -0.000117917 +Ratio of predicted to observed change .... 1.315081463 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001179167 0.0000050000 NO + RMS gradient 0.0002700047 0.0001000000 NO + MAX gradient 0.0008248365 0.0003000000 NO + RMS step 0.0053314871 0.0020000000 NO + MAX step 0.0226160070 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0016 Max(Angles) 0.40 + Max(Dihed) 1.30 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3440 0.000098 -0.0003 1.3437 + 2. B(C 2,C 1) 1.5142 0.000323 -0.0007 1.5135 + 3. B(C 3,C 2) 1.5168 0.000480 -0.0016 1.5153 + 4. B(C 4,C 3) 1.3450 0.000625 -0.0009 1.3441 + 5. B(C 5,C 2) 1.5410 0.000329 -0.0009 1.5401 + 6. B(C 6,C 5) 1.5355 0.000193 -0.0007 1.5348 + 7. B(C 7,C 6) 1.5448 0.000825 -0.0016 1.5432 + 8. B(C 8,C 7) 1.5030 0.000148 -0.0006 1.5024 + 9. B(C 9,C 8) 1.3450 0.000441 -0.0007 1.3443 + 10. B(H 10,C 0) 1.1011 -0.000025 0.0001 1.1012 + 11. B(H 11,C 0) 1.1038 0.000110 -0.0003 1.1035 + 12. B(H 12,C 1) 1.1069 0.000182 -0.0004 1.1064 + 13. B(H 13,C 2) 1.1152 0.000045 -0.0000 1.1151 + 14. B(H 14,C 3) 1.1056 0.000177 -0.0004 1.1052 + 15. B(H 15,C 4) 1.1016 0.000216 -0.0005 1.1011 + 16. B(H 16,C 4) 1.1009 0.000017 -0.0001 1.1009 + 17. B(H 17,C 5) 1.1112 0.000069 -0.0001 1.1111 + 18. B(H 18,C 5) 1.1120 -0.000014 0.0002 1.1122 + 19. B(H 19,C 6) 1.1106 -0.000202 0.0005 1.1111 + 20. B(H 20,C 6) 1.1112 0.000059 -0.0002 1.1110 + 21. B(H 21,C 7) 1.1107 0.000047 -0.0001 1.1106 + 22. B(H 22,C 7) 1.1140 0.000026 -0.0001 1.1139 + 23. B(H 23,C 8) 1.1067 0.000207 -0.0005 1.1062 + 24. B(H 24,C 9) 1.1037 0.000060 -0.0001 1.1036 + 25. B(H 25,C 9) 1.1012 0.000000 -0.0000 1.1011 + 26. A(H 10,C 0,H 11) 117.15 0.000313 -0.17 116.98 + 27. A(C 1,C 0,H 11) 121.09 -0.000544 0.25 121.34 + 28. A(C 1,C 0,H 10) 121.76 0.000231 -0.08 121.68 + 29. A(C 0,C 1,H 12) 119.59 0.000145 -0.07 119.52 + 30. A(C 0,C 1,C 2) 125.66 0.000413 -0.05 125.61 + 31. A(C 2,C 1,H 12) 114.74 -0.000557 0.13 114.87 + 32. A(C 1,C 2,H 13) 106.94 -0.000233 0.01 106.94 + 33. A(C 1,C 2,C 3) 109.05 0.000257 -0.05 109.00 + 34. A(C 3,C 2,C 5) 113.88 -0.000358 0.10 113.98 + 35. A(C 5,C 2,H 13) 108.83 -0.000016 0.03 108.86 + 36. A(C 1,C 2,C 5) 111.49 0.000277 -0.11 111.38 + 37. A(C 3,C 2,H 13) 106.30 0.000063 0.02 106.32 + 38. A(C 2,C 3,C 4) 127.45 0.000825 -0.15 127.29 + 39. A(C 4,C 3,H 14) 118.77 -0.000121 -0.02 118.75 + 40. A(C 2,C 3,H 14) 113.78 -0.000704 0.17 113.95 + 41. A(H 15,C 4,H 16) 116.90 0.000387 -0.21 116.69 + 42. A(C 3,C 4,H 16) 120.76 -0.000113 0.08 120.84 + 43. A(C 3,C 4,H 15) 122.34 -0.000274 0.13 122.47 + 44. A(H 17,C 5,H 18) 105.67 -0.000164 -0.10 105.58 + 45. A(C 6,C 5,H 18) 108.58 0.000092 -0.03 108.55 + 46. A(C 2,C 5,H 18) 108.81 0.000120 -0.06 108.75 + 47. A(C 6,C 5,H 17) 110.08 0.000153 0.06 110.14 + 48. A(C 2,C 5,C 6) 114.85 0.000067 0.00 114.85 + 49. A(C 2,C 5,H 17) 108.45 -0.000287 0.10 108.56 + 50. A(C 5,C 6,H 20) 108.17 -0.000206 0.12 108.29 + 51. A(C 7,C 6,H 19) 108.17 -0.000009 -0.03 108.13 + 52. A(C 5,C 6,H 19) 109.41 0.000135 -0.08 109.33 + 53. A(C 5,C 6,C 7) 115.64 0.000027 0.00 115.64 + 54. A(H 19,C 6,H 20) 106.64 0.000388 -0.13 106.51 + 55. A(C 7,C 6,H 20) 108.47 -0.000303 0.09 108.56 + 56. A(H 21,C 7,H 22) 105.87 -0.000070 0.08 105.94 + 57. A(C 8,C 7,H 22) 109.12 -0.000006 0.03 109.15 + 58. A(C 6,C 7,H 22) 108.64 -0.000292 0.07 108.72 + 59. A(C 8,C 7,H 21) 109.33 -0.000389 0.09 109.42 + 60. A(C 6,C 7,H 21) 108.91 0.000072 -0.04 108.87 + 61. A(C 6,C 7,C 8) 114.61 0.000633 -0.21 114.40 + 62. A(C 9,C 8,H 23) 118.43 0.000167 -0.14 118.29 + 63. A(C 7,C 8,H 23) 116.16 -0.000588 0.17 116.33 + 64. A(C 7,C 8,C 9) 125.41 0.000421 -0.03 125.38 + 65. A(H 24,C 9,H 25) 117.42 0.000754 -0.40 117.02 + 66. A(C 8,C 9,H 25) 121.66 -0.000074 0.10 121.77 + 67. A(C 8,C 9,H 24) 120.91 -0.000680 0.30 121.21 + 68. D(C 2,C 1,C 0,H 10) 179.51 0.000022 -0.05 179.46 + 69. D(H 12,C 1,C 0,H 11) -179.49 0.000017 -0.02 -179.51 + 70. D(H 12,C 1,C 0,H 10) 0.29 0.000007 0.00 0.29 + 71. D(C 2,C 1,C 0,H 11) -0.26 0.000032 -0.07 -0.34 + 72. D(C 3,C 2,C 1,H 12) 66.91 -0.000063 0.38 67.28 + 73. D(C 5,C 2,C 1,C 0) 121.05 -0.000010 0.39 121.44 + 74. D(C 3,C 2,C 1,C 0) -112.35 -0.000082 0.43 -111.93 + 75. D(H 13,C 2,C 1,C 0) 2.20 -0.000003 0.42 2.62 + 76. D(C 5,C 2,C 1,H 12) -59.69 0.000009 0.34 -59.35 + 77. D(H 14,C 3,C 2,C 5) -176.64 0.000105 0.30 -176.34 + 78. D(H 14,C 3,C 2,C 1) 58.14 -0.000198 0.39 58.53 + 79. D(C 4,C 3,C 2,H 13) 124.22 -0.000071 0.39 124.61 + 80. D(C 4,C 3,C 2,C 5) 4.40 0.000118 0.29 4.69 + 81. D(C 4,C 3,C 2,C 1) -120.82 -0.000185 0.39 -120.43 + 82. D(H 15,C 4,C 3,C 2) -0.75 -0.000055 0.11 -0.65 + 83. D(H 16,C 4,C 3,H 14) 0.70 -0.000011 0.06 0.76 + 84. D(H 16,C 4,C 3,C 2) 179.61 -0.000029 0.07 179.69 + 85. D(H 15,C 4,C 3,H 14) -179.67 -0.000037 0.10 -179.57 + 86. D(H 17,C 5,C 2,H 13) -63.07 0.000031 -0.61 -63.68 + 87. D(H 17,C 5,C 2,C 3) 55.31 -0.000126 -0.50 54.80 + 88. D(H 17,C 5,C 2,C 1) 179.22 0.000162 -0.56 178.65 + 89. D(C 6,C 5,C 2,H 13) 60.53 0.000056 -0.45 60.08 + 90. D(C 6,C 5,C 2,C 3) 178.91 -0.000101 -0.35 178.56 + 91. D(C 6,C 5,C 2,C 1) -57.18 0.000187 -0.41 -57.59 + 92. D(H 19,C 6,C 5,H 18) -57.78 -0.000030 -0.10 -57.89 + 93. D(H 19,C 6,C 5,H 17) -173.02 0.000031 -0.00 -173.02 + 94. D(H 19,C 6,C 5,C 2) 64.25 0.000242 -0.19 64.07 + 95. D(C 7,C 6,C 5,H 18) 179.83 -0.000145 -0.01 179.82 + 96. D(C 7,C 6,C 5,H 17) 64.59 -0.000084 0.09 64.69 + 97. D(C 7,C 6,C 5,C 2) -58.14 0.000127 -0.09 -58.23 + 98. D(C 8,C 7,C 6,C 5) -55.93 0.000217 -0.08 -56.01 + 99. D(H 21,C 7,C 6,H 20) -57.08 -0.000259 0.22 -56.85 + 100. D(H 21,C 7,C 6,H 19) 58.22 0.000035 0.10 58.31 + 101. D(H 21,C 7,C 6,C 5) -178.74 0.000224 -0.02 -178.76 + 102. D(C 8,C 7,C 6,H 20) 65.72 -0.000266 0.17 65.89 + 103. D(C 8,C 7,C 6,H 19) -178.98 0.000027 0.04 -178.94 + 104. D(H 23,C 8,C 7,H 21) -173.54 0.000041 0.91 -172.64 + 105. D(H 23,C 8,C 7,C 6) 63.88 -0.000203 1.04 64.92 + 106. D(C 9,C 8,C 7,H 22) 121.94 -0.000298 1.30 123.24 + 107. D(C 9,C 8,C 7,H 21) 6.59 0.000003 1.13 7.72 + 108. D(C 9,C 8,C 7,C 6) -115.99 -0.000242 1.27 -114.72 + 109. D(H 25,C 9,C 8,H 23) 0.19 0.000039 -0.01 0.18 + 110. D(H 25,C 9,C 8,C 7) -179.94 0.000078 -0.24 -180.19 + 111. D(H 24,C 9,C 8,H 23) 179.97 0.000037 -0.00 179.97 + 112. D(H 24,C 9,C 8,C 7) -0.16 0.000076 -0.24 -0.40 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.630 %) +Internal coordinates : 0.000 s ( 0.725 %) +B/P matrices and projection : 0.001 s (41.871 %) +Hessian update/contruction : 0.000 s ( 9.263 %) +Making the step : 0.001 s (30.718 %) +Converting the step to Cartesian: 0.000 s ( 2.647 %) +Storing new data : 0.000 s ( 0.882 %) +Checking convergence : 0.000 s ( 1.103 %) +Final printing : 0.000 s (12.161 %) +Total time : 0.003 s + +Time for energy+gradient : 6.268 s +Time for complete geometry iter : 6.783 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.142688 2.071722 -0.291562 + C -2.010755 0.915748 0.380617 + C -1.179552 -0.269862 -0.059878 + C -2.104296 -1.418222 -0.409338 + C -2.133958 -2.639495 0.151156 + C -0.108511 -0.625178 0.988184 + C 0.861022 0.514036 1.331361 + C 1.661446 1.090149 0.144334 + C 2.461303 0.071776 -0.617533 + C 3.802982 0.033185 -0.692266 + H -2.773478 2.891582 0.085979 + H -1.624298 2.240072 -1.251029 + H -2.550835 0.776077 1.336134 + H -0.672150 0.023518 -1.008545 + H -2.831555 -1.181778 -1.207289 + H -1.443070 -2.937965 0.954930 + H -2.859053 -3.396909 -0.184227 + H 0.455746 -1.512892 0.630239 + H -0.616576 -0.950997 1.922343 + H 0.297658 1.346348 1.805000 + H 1.578118 0.143544 2.094864 + H 2.338944 1.885788 0.520448 + H 0.953999 1.594843 -0.552475 + H 1.883936 -0.706703 -1.150671 + H 4.426186 0.786026 -0.179655 + H 4.329438 -0.744415 -1.267331 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.049093 3.914987 -0.550973 + 1 C 6.0000 0 12.011 -3.799777 1.730514 0.719261 + 2 C 6.0000 0 12.011 -2.229031 -0.509966 -0.113153 + 3 C 6.0000 0 12.011 -3.976543 -2.680050 -0.773536 + 4 C 6.0000 0 12.011 -4.032595 -4.987922 0.285644 + 5 C 6.0000 0 12.011 -0.205056 -1.181415 1.867397 + 6 C 6.0000 0 12.011 1.627095 0.971388 2.515908 + 7 C 6.0000 0 12.011 3.139678 2.060083 0.272751 + 8 C 6.0000 0 12.011 4.651188 0.135638 -1.166968 + 9 C 6.0000 0 12.011 7.186594 0.062711 -1.308193 + 10 H 1.0000 0 1.008 -5.241113 5.464297 0.162476 + 11 H 1.0000 0 1.008 -3.069478 4.233122 -2.364103 + 12 H 1.0000 0 1.008 -4.820379 1.466572 2.524927 + 13 H 1.0000 0 1.008 -1.270179 0.044442 -1.905873 + 14 H 1.0000 0 1.008 -5.350864 -2.233236 -2.281445 + 15 H 1.0000 0 1.008 -2.727007 -5.551950 1.804557 + 16 H 1.0000 0 1.008 -5.402827 -6.419228 -0.348138 + 17 H 1.0000 0 1.008 0.861235 -2.858951 1.190979 + 18 H 1.0000 0 1.008 -1.165160 -1.797125 3.632702 + 19 H 1.0000 0 1.008 0.562493 2.544229 3.410956 + 20 H 1.0000 0 1.008 2.982212 0.271258 3.958719 + 21 H 1.0000 0 1.008 4.419963 3.563623 0.983505 + 22 H 1.0000 0 1.008 1.802798 3.013817 -1.044026 + 23 H 1.0000 0 1.008 3.560122 -1.335475 -2.174454 + 24 H 1.0000 0 1.008 8.364278 1.485373 -0.339499 + 25 H 1.0000 0 1.008 8.181453 -1.406740 -2.394908 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.343691196698 0.00000000 0.00000000 + C 2 1 0 1.513474953415 125.60955467 0.00000000 + C 3 2 1 1.515256564437 109.00438715 248.06973199 + C 4 3 2 1.344076479761 127.29474152 239.56704320 + C 3 2 1 1.540068884485 111.38357955 121.44253072 + C 6 3 2 1.534787952946 114.84940003 302.40688228 + C 7 6 3 1.543249928756 115.64214178 301.77126110 + C 8 7 6 1.502429176554 114.40135861 303.99066964 + C 9 8 7 1.344312886892 125.37889255 245.28078190 + H 1 2 3 1.101182448571 121.68494174 179.46445000 + H 1 2 3 1.103470105008 121.33827244 359.66493771 + H 2 1 3 1.106438938021 119.51723443 180.82533005 + H 3 2 1 1.115122202885 106.94192565 2.61841171 + H 4 3 2 1.105231927143 113.95101059 58.53457151 + H 5 4 3 1.101118960736 122.46945951 359.35404892 + H 5 4 3 1.100873051413 120.84007860 179.68602839 + H 6 3 2 1.111101075945 108.55825956 178.64969859 + H 6 3 2 1.112178874238 108.75335140 64.24898720 + H 7 6 3 1.111060021251 109.33265436 64.06556962 + H 7 6 3 1.111048333231 108.29178966 179.72949816 + H 8 7 6 1.110633575892 108.86520604 181.24524074 + H 8 7 6 1.113884789804 108.71758447 66.26763074 + H 9 8 7 1.106173479451 116.33039928 64.92071013 + H 10 9 8 1.103594994774 121.21102969 359.59974408 + H 10 9 8 1.101143661436 121.76710918 179.81504712 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.539208370319 0.00000000 0.00000000 + C 2 1 0 2.860053172504 125.60955467 0.00000000 + C 3 2 1 2.863419929413 109.00438715 248.06973199 + C 4 3 2 2.539936449792 127.29474152 239.56704320 + C 3 2 1 2.910308419051 111.38357955 121.44253072 + C 6 3 2 2.900328904709 114.84940003 302.40688228 + C 7 6 3 2.916319721542 115.64214178 301.77126110 + C 8 7 6 2.839179679300 114.40135861 303.99066964 + C 9 8 7 2.540383194528 125.37889255 245.28078190 + H 1 2 3 2.080933251280 121.68494174 179.46445000 + H 1 2 3 2.085256295435 121.33827244 359.66493771 + H 2 1 3 2.090866576766 119.51723443 180.82533005 + H 3 2 1 2.107275569308 106.94192565 2.61841171 + H 4 3 2 2.088585656767 113.95101059 58.53457151 + H 5 4 3 2.080813276658 122.46945951 359.35404892 + H 5 4 3 2.080348575385 120.84007860 179.68602839 + H 6 3 2 2.099676740641 108.55825956 178.64969859 + H 6 3 2 2.101713484243 108.75335140 64.24898720 + H 7 6 3 2.099599158514 109.33265436 64.06556962 + H 7 6 3 2.099577071356 108.29178966 179.72949816 + H 8 7 6 2.098793293574 108.86520604 181.24524074 + H 8 7 6 2.104937197470 108.71758447 66.26763074 + H 9 8 7 2.090364932769 116.33039928 64.92071013 + H 10 9 8 2.085492302889 121.21102969 359.59974408 + H 10 9 8 2.080859954217 121.76710918 179.81504712 + + + + ************************************************************ + * 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 ... 26 +Number of basis functions ... 220 +Number of shells ... 108 +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 ... 666 + # of shells in Aux-J ... 230 + 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 = 108 + => 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 ... 5886 +Shell pairs after pre-screening ... 5274 +Total number of primitive shell pairs ... 20278 +Primitive shell pairs kept ... 12936 + la=0 lb=0: 1790 shell pairs + la=1 lb=0: 2004 shell pairs + la=1 lb=1: 585 shell pairs + la=2 lb=0: 542 shell pairs + la=2 lb=1: 306 shell pairs + la=2 lb=2: 47 shell pairs + +Checking whether 4 symmetric matrices of dimension 220 fit in memory +:Max Core in MB = 4096.00 + MB in use = 10.33 + MB left = 4085.67 + MB needed = 0.74 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 503.128507688058 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.005e-03 +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 ... 0.007 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 ... 111138 +Total number of batches ... 1748 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4275 +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: 29.0 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 0.7 sec +Maximum memory used throughout the entire GUESS-calculation: 13.3 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 -389.7948506572271299 0.00e+00 1.53e-04 1.96e-03 6.70e-03 0.700 0.7 + 2 -389.7949295000331631 -7.88e-05 1.50e-04 1.90e-03 5.28e-03 0.700 1.3 + ***Turning on AO-DIIS*** + 3 -389.7949917067217029 -6.22e-05 1.21e-04 1.49e-03 3.89e-03 0.700 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 4 -389.7950361298512689 -4.44e-05 3.03e-04 3.67e-03 2.79e-03 0.2 + *** Restarting incremental Fock matrix formation *** + 5 -389.7951404069100363 -1.04e-04 2.01e-05 1.34e-04 6.34e-05 0.9 + 6 -389.7951405069341035 -1.00e-07 9.90e-06 8.89e-05 2.79e-05 1.0 + 7 -389.7951404772029491 2.97e-08 7.67e-06 6.16e-05 6.01e-05 0.3 + 8 -389.7951405184866189 -4.13e-08 4.54e-06 3.20e-05 6.97e-06 0.5 + 9 -389.7951405182384406 2.48e-10 2.62e-06 1.81e-05 5.34e-06 0.6 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.79514052352908 Eh -10606.86502 eV + +Components: +Nuclear Repulsion : 503.12850768805754 Eh 13690.82272 eV +Electronic Energy : -892.92364821158662 Eh -24297.68774 eV +One Electron Energy: -1521.53620350316942 Eh -41403.10499 eV +Two Electron Energy: 628.61255529158279 Eh 17105.41725 eV + +Virial components: +Potential Energy : -774.72728427663924 Eh -21081.40116 eV +Kinetic Energy : 384.93214375311021 Eh 10474.53615 eV +Virial Ratio : 2.01263338707702 + +DFT components: +N(Alpha) : 37.999947317776 electrons +N(Beta) : 37.999947317776 electrons +N(Total) : 75.999894635552 electrons +E(X) : -56.960564482606 Eh +E(C) : -2.470754541123 Eh +E(XC) : -59.431319023728 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -2.4818e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.8094e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.6218e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.7904e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 5.3389e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 8.0472e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 7 sec +Finished LeanSCF after 7.4 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 14.5 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.024456681 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.819597204641 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) +XC gradient ... done ( 1.0 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000403995 0.000533974 -0.000160058 + 2 C : -0.000433572 0.000301659 0.000026407 + 3 C : -0.000251802 -0.000085965 -0.000078611 + 4 C : -0.000305561 -0.000357178 -0.000186717 + 5 C : -0.000219787 -0.000509731 -0.000030395 + 6 C : 0.000051061 -0.000227124 0.000317554 + 7 C : 0.000235964 0.000111379 0.000428150 + 8 C : 0.000356536 0.000266798 0.000006579 + 9 C : 0.000429955 -0.000004756 -0.000230911 + 10 C : 0.000424121 -0.000053720 -0.000179893 + 11 H : -0.000060451 0.000091236 -0.000009480 + 12 H : -0.000094175 0.000134368 -0.000069670 + 13 H : -0.000119936 0.000090931 0.000046176 + 14 H : -0.000095207 -0.000013815 -0.000067130 + 15 H : -0.000078049 -0.000088593 -0.000067763 + 16 H : -0.000056753 -0.000133728 0.000008000 + 17 H : -0.000044611 -0.000082768 -0.000010028 + 18 H : 0.000027919 -0.000084915 0.000064074 + 19 H : 0.000017339 -0.000043978 0.000118539 + 20 H : 0.000071592 0.000046682 0.000124803 + 21 H : 0.000040439 0.000010468 0.000124290 + 22 H : 0.000070036 0.000069266 0.000011618 + 23 H : 0.000129035 0.000090055 -0.000031850 + 24 H : 0.000153728 -0.000026421 -0.000097494 + 25 H : 0.000089146 -0.000009325 -0.000026759 + 26 H : 0.000067029 -0.000024800 -0.000029429 + +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 ... 0.0016544604 +RMS gradient ... 0.0001873308 +MAX gradient ... 0.0005339740 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000023342 -0.000089412 0.000157636 + 2 C : 0.000156519 0.000358028 -0.000507458 + 3 C : -0.000665963 -0.000265408 0.000219969 + 4 C : 0.000469098 -0.000283734 0.000460176 + 5 C : -0.000089629 0.000174294 -0.000241813 + 6 C : 0.000279083 0.000404971 -0.000142923 + 7 C : -0.000357844 0.000293945 0.000091126 + 8 C : 0.000102910 -0.000390050 -0.000050837 + 9 C : 0.000329581 0.000337758 0.000360375 + 10 C : -0.000097173 -0.000164724 -0.000350850 + 11 H : 0.000045726 -0.000025425 -0.000002902 + 12 H : -0.000016090 -0.000082261 0.000054412 + 13 H : 0.000086940 -0.000144483 -0.000030822 + 14 H : 0.000012625 0.000046312 -0.000020746 + 15 H : 0.000037054 0.000096834 0.000039154 + 16 H : -0.000057512 0.000087546 -0.000068924 + 17 H : 0.000062990 0.000084715 -0.000030520 + 18 H : -0.000222341 -0.000119922 0.000054098 + 19 H : 0.000101830 -0.000180809 0.000027795 + 20 H : -0.000003896 -0.000006852 -0.000059253 + 21 H : 0.000037952 -0.000207041 -0.000158574 + 22 H : 0.000062000 -0.000016782 -0.000006142 + 23 H : -0.000011355 0.000014691 -0.000024812 + 24 H : -0.000030385 0.000010961 0.000146145 + 25 H : -0.000133570 -0.000018175 0.000071151 + 26 H : -0.000075207 0.000085023 0.000014541 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0002677890 -0.0001136412 -0.0006057766 + +Norm of the Cartesian gradient ... 0.0017635622 +RMS gradient ... 0.0001996841 +MAX gradient ... 0.0006659628 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.467 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.107 sec ( 7.3%) +RI-J Coulomb gradient .... 0.313 sec ( 21.3%) +XC gradient .... 0.998 sec ( 68.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.0 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 .... 26 +Number of internal coordinates .... 112 +Current Energy .... -389.819597205 Eh +Current gradient norm .... 0.001763562 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 .... 0.999451448 +Lowest eigenvalues of augmented Hessian: + -0.000015665 0.007515510 0.012311846 0.012533790 0.013922144 +Length of the computed step .... 0.033136191 +The final length of the internal step .... 0.033136191 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0031310757 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0093356923 RMS(Int)= 0.0031308542 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000007841 +Previously predicted energy change .... -0.000031334 +Actually observed energy change .... -0.000038577 +Ratio of predicted to observed change .... 1.231160883 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000385773 0.0000050000 NO + RMS gradient 0.0001272238 0.0001000000 NO + MAX gradient 0.0004397795 0.0003000000 NO + RMS step 0.0031310757 0.0020000000 NO + MAX step 0.0148190109 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0004 Max(Angles) 0.11 + Max(Dihed) 0.85 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3437 -0.000281 0.0001 1.3438 + 2. B(C 2,C 1) 1.5135 -0.000231 0.0001 1.5136 + 3. B(C 3,C 2) 1.5153 -0.000415 0.0001 1.5154 + 4. B(C 4,C 3) 1.3441 -0.000440 0.0001 1.3441 + 5. B(C 5,C 2) 1.5401 -0.000063 -0.0002 1.5399 + 6. B(C 6,C 5) 1.5348 -0.000129 -0.0000 1.5348 + 7. B(C 7,C 6) 1.5432 -0.000084 -0.0004 1.5429 + 8. B(C 8,C 7) 1.5024 -0.000309 0.0003 1.5027 + 9. B(C 9,C 8) 1.3443 -0.000289 0.0000 1.3443 + 10. B(H 10,C 0) 1.1012 -0.000048 0.0001 1.1013 + 11. B(H 11,C 0) 1.1035 -0.000067 0.0000 1.1035 + 12. B(H 12,C 1) 1.1064 -0.000051 -0.0001 1.1064 + 13. B(H 13,C 2) 1.1151 0.000035 -0.0001 1.1150 + 14. B(H 14,C 3) 1.1052 -0.000036 -0.0001 1.1051 + 15. B(H 15,C 4) 1.1011 -0.000103 -0.0000 1.1011 + 16. B(H 16,C 4) 1.1009 -0.000092 0.0001 1.1010 + 17. B(H 17,C 5) 1.1111 -0.000035 0.0000 1.1111 + 18. B(H 18,C 5) 1.1122 0.000030 -0.0000 1.1122 + 19. B(H 19,C 6) 1.1111 -0.000026 0.0002 1.1113 + 20. B(H 20,C 6) 1.1110 -0.000018 -0.0000 1.1110 + 21. B(H 21,C 7) 1.1106 0.000024 -0.0001 1.1106 + 22. B(H 22,C 7) 1.1139 0.000033 -0.0001 1.1138 + 23. B(H 23,C 8) 1.1062 -0.000064 -0.0001 1.1061 + 24. B(H 24,C 9) 1.1036 -0.000052 0.0000 1.1036 + 25. B(H 25,C 9) 1.1011 -0.000107 0.0001 1.1013 + 26. A(H 10,C 0,H 11) 116.98 0.000053 -0.05 116.93 + 27. A(C 1,C 0,H 11) 121.34 -0.000103 0.08 121.41 + 28. A(C 1,C 0,H 10) 121.68 0.000050 -0.03 121.66 + 29. A(C 0,C 1,H 12) 119.52 0.000104 -0.04 119.48 + 30. A(C 0,C 1,C 2) 125.61 0.000137 -0.04 125.57 + 31. A(C 2,C 1,H 12) 114.87 -0.000241 0.08 114.95 + 32. A(C 1,C 2,H 13) 106.94 -0.000117 0.05 107.00 + 33. A(C 1,C 2,C 3) 109.00 0.000173 -0.09 108.92 + 34. A(C 3,C 2,C 5) 113.99 -0.000130 0.03 114.02 + 35. A(C 5,C 2,H 13) 108.86 -0.000004 0.04 108.90 + 36. A(C 1,C 2,C 5) 111.38 0.000085 -0.07 111.31 + 37. A(C 3,C 2,H 13) 106.31 -0.000016 0.03 106.34 + 38. A(C 2,C 3,C 4) 127.29 0.000318 -0.11 127.19 + 39. A(C 4,C 3,H 14) 118.75 -0.000060 0.01 118.75 + 40. A(C 2,C 3,H 14) 113.95 -0.000257 0.10 114.05 + 41. A(H 15,C 4,H 16) 116.69 0.000069 -0.06 116.63 + 42. A(C 3,C 4,H 16) 120.84 -0.000019 0.02 120.86 + 43. A(C 3,C 4,H 15) 122.47 -0.000051 0.04 122.51 + 44. A(H 17,C 5,H 18) 105.58 -0.000191 0.07 105.64 + 45. A(C 6,C 5,H 18) 108.56 0.000052 -0.02 108.54 + 46. A(C 2,C 5,H 18) 108.75 0.000049 -0.05 108.71 + 47. A(C 6,C 5,H 17) 110.14 0.000129 -0.03 110.10 + 48. A(C 2,C 5,C 6) 114.85 0.000159 -0.05 114.80 + 49. A(C 2,C 5,H 17) 108.56 -0.000227 0.08 108.64 + 50. A(C 5,C 6,H 20) 108.29 -0.000088 0.10 108.39 + 51. A(C 7,C 6,H 19) 108.13 -0.000003 -0.04 108.10 + 52. A(C 5,C 6,H 19) 109.33 0.000101 -0.05 109.28 + 53. A(C 5,C 6,C 7) 115.64 -0.000068 0.02 115.66 + 54. A(H 19,C 6,H 20) 106.51 0.000186 -0.11 106.40 + 55. A(C 7,C 6,H 20) 108.56 -0.000106 0.07 108.63 + 56. A(H 21,C 7,H 22) 105.94 0.000027 0.03 105.97 + 57. A(C 8,C 7,H 22) 109.15 -0.000048 0.03 109.18 + 58. A(C 6,C 7,H 22) 108.72 -0.000077 0.05 108.76 + 59. A(C 8,C 7,H 21) 109.42 -0.000084 0.04 109.46 + 60. A(C 6,C 7,H 21) 108.87 0.000083 -0.05 108.81 + 61. A(C 6,C 7,C 8) 114.40 0.000095 -0.08 114.32 + 62. A(C 9,C 8,H 23) 118.29 -0.000075 -0.02 118.27 + 63. A(C 7,C 8,H 23) 116.33 -0.000238 0.09 116.42 + 64. A(C 7,C 8,C 9) 125.38 0.000312 -0.07 125.31 + 65. A(H 24,C 9,H 25) 117.02 0.000108 -0.11 116.91 + 66. A(C 8,C 9,H 25) 121.77 0.000056 0.01 121.78 + 67. A(C 8,C 9,H 24) 121.21 -0.000164 0.10 121.31 + 68. D(C 2,C 1,C 0,H 10) 179.46 0.000022 -0.05 179.42 + 69. D(H 12,C 1,C 0,H 11) -179.51 0.000014 -0.03 -179.54 + 70. D(H 12,C 1,C 0,H 10) 0.29 0.000008 -0.01 0.28 + 71. D(C 2,C 1,C 0,H 11) -0.34 0.000028 -0.07 -0.40 + 72. D(C 3,C 2,C 1,H 12) 67.28 0.000020 0.03 67.31 + 73. D(C 5,C 2,C 1,C 0) 121.44 -0.000018 0.13 121.57 + 74. D(C 3,C 2,C 1,C 0) -111.93 0.000005 0.07 -111.86 + 75. D(H 13,C 2,C 1,C 0) 2.62 0.000011 0.09 2.71 + 76. D(C 5,C 2,C 1,H 12) -59.35 -0.000002 0.09 -59.26 + 77. D(H 14,C 3,C 2,C 5) -176.34 0.000062 0.14 -176.20 + 78. D(H 14,C 3,C 2,C 1) 58.53 -0.000091 0.27 58.80 + 79. D(C 4,C 3,C 2,H 13) 124.61 -0.000050 0.28 124.89 + 80. D(C 4,C 3,C 2,C 5) 4.69 0.000043 0.19 4.88 + 81. D(C 4,C 3,C 2,C 1) -120.43 -0.000110 0.31 -120.12 + 82. D(H 15,C 4,C 3,C 2) -0.65 0.000026 -0.03 -0.67 + 83. D(H 16,C 4,C 3,H 14) 0.76 0.000023 -0.01 0.76 + 84. D(H 16,C 4,C 3,C 2) 179.69 0.000041 -0.05 179.63 + 85. D(H 15,C 4,C 3,H 14) -179.57 0.000007 0.02 -179.55 + 86. D(H 17,C 5,C 2,H 13) -63.68 -0.000058 -0.08 -63.76 + 87. D(H 17,C 5,C 2,C 3) 54.80 -0.000162 0.00 54.80 + 88. D(H 17,C 5,C 2,C 1) 178.65 0.000038 -0.13 178.52 + 89. D(C 6,C 5,C 2,H 13) 60.08 0.000049 -0.10 59.98 + 90. D(C 6,C 5,C 2,C 3) 178.56 -0.000056 -0.01 178.55 + 91. D(C 6,C 5,C 2,C 1) -57.59 0.000144 -0.15 -57.74 + 92. D(H 19,C 6,C 5,H 18) -57.88 -0.000086 -0.06 -57.94 + 93. D(H 19,C 6,C 5,H 17) -173.02 0.000043 -0.11 -173.13 + 94. D(H 19,C 6,C 5,C 2) 64.07 0.000124 -0.16 63.90 + 95. D(C 7,C 6,C 5,H 18) 179.82 -0.000114 0.02 179.84 + 96. D(C 7,C 6,C 5,H 17) 64.69 0.000016 -0.04 64.65 + 97. D(C 7,C 6,C 5,C 2) -58.23 0.000097 -0.09 -58.31 + 98. D(C 8,C 7,C 6,C 5) -56.01 0.000119 -0.09 -56.10 + 99. D(H 21,C 7,C 6,H 20) -56.86 -0.000147 0.15 -56.71 + 100. D(H 21,C 7,C 6,H 19) 58.32 0.000016 0.04 58.35 + 101. D(H 21,C 7,C 6,C 5) -178.75 0.000099 -0.05 -178.80 + 102. D(C 8,C 7,C 6,H 20) 65.89 -0.000126 0.11 66.00 + 103. D(C 8,C 7,C 6,H 19) -178.94 0.000036 -0.01 -178.95 + 104. D(H 23,C 8,C 7,H 21) -172.64 -0.000020 0.62 -172.01 + 105. D(H 23,C 8,C 7,C 6) 64.92 -0.000131 0.72 65.64 + 106. D(C 9,C 8,C 7,H 22) 123.24 -0.000094 0.82 124.06 + 107. D(C 9,C 8,C 7,H 21) 7.72 -0.000053 0.75 8.48 + 108. D(C 9,C 8,C 7,C 6) -114.72 -0.000165 0.85 -113.87 + 109. D(H 25,C 9,C 8,H 23) 0.18 0.000021 -0.02 0.16 + 110. D(H 25,C 9,C 8,C 7) 179.82 0.000055 -0.16 179.66 + 111. D(H 24,C 9,C 8,H 23) 179.97 0.000035 -0.05 179.92 + 112. D(H 24,C 9,C 8,C 7) -0.40 0.000069 -0.18 -0.58 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.636 %) +Internal coordinates : 0.000 s ( 0.757 %) +B/P matrices and projection : 0.001 s (40.448 %) +Hessian update/contruction : 0.000 s ( 8.992 %) +Making the step : 0.001 s (31.608 %) +Converting the step to Cartesian: 0.000 s ( 2.695 %) +Storing new data : 0.000 s ( 0.878 %) +Checking convergence : 0.000 s ( 1.060 %) +Final printing : 0.000 s (12.928 %) +Total time : 0.003 s + +Time for energy+gradient : 11.904 s +Time for complete geometry iter : 12.467 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 7 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.148340 2.070477 -0.285748 + C -2.011737 0.913755 0.384454 + C -1.179389 -0.269091 -0.061573 + C -2.104653 -1.417252 -0.410896 + C -2.133657 -2.637465 0.152060 + C -0.106317 -0.624555 0.984091 + C 0.862649 0.515704 1.325298 + C 1.661406 1.091720 0.137606 + C 2.462698 0.072319 -0.621872 + C 3.804899 0.027062 -0.682362 + H -2.780206 2.888050 0.095185 + H -1.633409 2.242904 -1.246355 + H -2.548952 0.772154 1.341210 + H -0.674604 0.026989 -1.010690 + H -2.832323 -1.182472 -1.208828 + H -1.442791 -2.934695 0.956301 + H -2.858713 -3.396053 -0.181071 + H 0.458763 -1.511569 0.625706 + H -0.613201 -0.949580 1.919135 + H 0.297901 1.348109 1.797618 + H 1.579679 0.149168 2.090730 + H 2.337520 1.888537 0.513501 + H 0.953528 1.594393 -0.560087 + H 1.887459 -0.701624 -1.163702 + H 4.428014 0.774685 -0.162017 + H 4.333779 -0.751672 -1.253904 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.059774 3.912634 -0.539985 + 1 C 6.0000 0 12.011 -3.801632 1.726746 0.726513 + 2 C 6.0000 0 12.011 -2.228723 -0.508509 -0.116356 + 3 C 6.0000 0 12.011 -3.977217 -2.678218 -0.776481 + 4 C 6.0000 0 12.011 -4.032027 -4.984087 0.287351 + 5 C 6.0000 0 12.011 -0.200910 -1.180238 1.859663 + 6 C 6.0000 0 12.011 1.630171 0.974539 2.504451 + 7 C 6.0000 0 12.011 3.139602 2.063052 0.260037 + 8 C 6.0000 0 12.011 4.653826 0.136664 -1.175168 + 9 C 6.0000 0 12.011 7.190217 0.051139 -1.289476 + 10 H 1.0000 0 1.008 -5.253828 5.457624 0.179874 + 11 H 1.0000 0 1.008 -3.086695 4.238475 -2.355269 + 12 H 1.0000 0 1.008 -4.816821 1.459160 2.534519 + 13 H 1.0000 0 1.008 -1.274817 0.051002 -1.909927 + 14 H 1.0000 0 1.008 -5.352316 -2.234547 -2.284354 + 15 H 1.0000 0 1.008 -2.726479 -5.545770 1.807146 + 16 H 1.0000 0 1.008 -5.402185 -6.417610 -0.342175 + 17 H 1.0000 0 1.008 0.866937 -2.856452 1.182414 + 18 H 1.0000 0 1.008 -1.158782 -1.794446 3.626639 + 19 H 1.0000 0 1.008 0.562952 2.547556 3.397005 + 20 H 1.0000 0 1.008 2.985160 0.281886 3.950907 + 21 H 1.0000 0 1.008 4.417273 3.568818 0.970377 + 22 H 1.0000 0 1.008 1.801907 3.012967 -1.058411 + 23 H 1.0000 0 1.008 3.566781 -1.325877 -2.199077 + 24 H 1.0000 0 1.008 8.367733 1.463943 -0.306167 + 25 H 1.0000 0 1.008 8.189655 -1.420454 -2.369534 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.343814342568 0.00000000 0.00000000 + C 2 1 0 1.513561373309 125.56503237 0.00000000 + C 3 2 1 1.515391367568 108.92151302 248.13791803 + C 4 3 2 1.344128234499 127.18896326 239.88063278 + C 3 2 1 1.539887008809 111.31578638 121.57284995 + C 6 3 2 1.534766456115 114.79784281 302.26010076 + C 7 6 3 1.542861039480 115.66379393 301.68608928 + C 8 7 6 1.502682330492 114.32183677 303.89842540 + C 9 8 7 1.344324773482 125.30853098 246.13018081 + H 1 2 3 1.101268044395 121.65780853 179.41596649 + H 1 2 3 1.103472524182 121.41472027 359.59848789 + H 2 1 3 1.106359345973 119.47875552 180.86626967 + H 3 2 1 1.115031294407 106.99448286 2.70815755 + H 4 3 2 1.105134460336 114.04836514 58.80045391 + H 5 4 3 1.101110802651 122.50809099 359.32910320 + H 5 4 3 1.100971597120 120.86247028 179.63139221 + H 6 3 2 1.111103090428 108.64212295 178.51628499 + H 6 3 2 1.112150677895 108.70971563 64.01384158 + H 7 6 3 1.111271013612 109.27821008 63.90533678 + H 7 6 3 1.111020335042 108.39188302 179.46473524 + H 8 7 6 1.110561291867 108.81406936 181.19827163 + H 8 7 6 1.113797894666 108.76397722 66.19135161 + H 9 8 7 1.106104531924 116.41892327 65.63827866 + H 10 9 8 1.103617722867 121.31195035 359.41842641 + H 10 9 8 1.101271965627 121.77895997 179.65743980 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.539441082289 0.00000000 0.00000000 + C 2 1 0 2.860216482435 125.56503237 0.00000000 + C 3 2 1 2.863674670413 108.92151302 248.13791803 + C 4 3 2 2.540034252074 127.18896326 239.88063278 + C 3 2 1 2.909964723833 111.31578638 121.57284995 + C 6 3 2 2.900288281586 114.79784281 302.26010076 + C 7 6 3 2.915584827315 115.66379393 301.68608928 + C 8 7 6 2.839658070913 114.32183677 303.89842540 + C 9 8 7 2.540405656926 125.30853098 246.13018081 + H 1 2 3 2.081095003945 121.65780853 179.41596649 + H 1 2 3 2.085260867010 121.41472027 359.59848789 + H 2 1 3 2.090716169593 119.47875552 180.86626967 + H 3 2 1 2.107103777181 106.99448286 2.70815755 + H 4 3 2 2.088401471193 114.04836514 58.80045391 + H 5 4 3 2.080797860112 122.50809099 359.32910320 + H 5 4 3 2.080534799782 120.86247028 179.63139221 + H 6 3 2 2.099680547463 108.64212295 178.51628499 + H 6 3 2 2.101660200877 108.70971563 64.01384158 + H 7 6 3 2.099997876291 109.27821008 63.90533678 + H 7 6 3 2.099524162447 108.39188302 179.46473524 + H 8 7 6 2.098656696563 108.81406936 181.19827163 + H 8 7 6 2.104772989458 108.76397722 66.19135161 + H 9 8 7 2.090234640826 116.41892327 65.63827866 + H 10 9 8 2.085535252761 121.31195035 359.41842641 + H 10 9 8 2.081102414001 121.77895997 179.65743980 + + + + ************************************************************ + * 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 ... 26 +Number of basis functions ... 220 +Number of shells ... 108 +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 ... 666 + # of shells in Aux-J ... 230 + 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 = 108 + => 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 ... 5886 +Shell pairs after pre-screening ... 5276 +Total number of primitive shell pairs ... 20278 +Primitive shell pairs kept ... 12935 + la=0 lb=0: 1790 shell pairs + la=1 lb=0: 2004 shell pairs + la=1 lb=1: 585 shell pairs + la=2 lb=0: 544 shell pairs + la=2 lb=1: 306 shell pairs + la=2 lb=2: 47 shell pairs + +Checking whether 4 symmetric matrices of dimension 220 fit in memory +:Max Core in MB = 4096.00 + MB in use = 10.33 + MB left = 4085.67 + MB needed = 0.74 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 503.155130362376 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.006e-03 +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 ... 111141 +Total number of batches ... 1749 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4275 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.7 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 29.0 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 0.6 sec +Maximum memory used throughout the entire GUESS-calculation: 13.3 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 -389.7950466696107696 0.00e+00 8.97e-05 1.36e-03 4.77e-03 0.700 0.3 + 2 -389.7950739860906424 -2.73e-05 8.85e-05 1.30e-03 3.74e-03 0.700 0.2 + ***Turning on AO-DIIS*** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 3 -389.7950956323252285 -2.16e-05 2.39e-04 3.40e-03 2.75e-03 0.2 + *** Restarting incremental Fock matrix formation *** + 4 -389.7951472113395539 -5.16e-05 3.14e-05 2.23e-04 9.60e-05 0.2 + 5 -389.7951473012680026 -8.99e-08 2.31e-05 1.77e-04 1.24e-04 0.2 + 6 -389.7951473351165532 -3.38e-08 1.79e-05 1.26e-04 7.58e-05 0.2 + 7 -389.7951474474211864 -1.12e-07 6.02e-06 7.82e-05 9.75e-06 0.2 + 8 -389.7951474459541714 1.47e-09 3.63e-06 4.26e-05 8.71e-06 0.9 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.79514745226004 Eh -10606.86520 eV + +Components: +Nuclear Repulsion : 503.15513036237633 Eh 13691.54716 eV +Electronic Energy : -892.95027781463637 Eh -24298.41237 eV +One Electron Energy: -1521.59105991023830 Eh -41404.59771 eV +Two Electron Energy: 628.64078209560193 Eh 17106.18534 eV + +Virial components: +Potential Energy : -774.72691370168536 Eh -21081.39108 eV +Kinetic Energy : 384.93176624942527 Eh 10474.52587 eV +Virial Ratio : 2.01263439816937 + +DFT components: +N(Alpha) : 37.999953039754 electrons +N(Beta) : 37.999953039754 electrons +N(Total) : 75.999906079508 electrons +E(X) : -56.960526400569 Eh +E(C) : -2.470760657589 Eh +E(XC) : -59.431287058158 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.4670e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.2563e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.6326e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.7504e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 8.7130e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.7116e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 3 sec +Finished LeanSCF after 3.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 14.6 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.024460578 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.819608030598 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) +XC gradient ... done ( 1.0 sec) +Dispersion correction ... done ( 0.1 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000404923 0.000533784 -0.000157978 + 2 C : -0.000433106 0.000301047 0.000028182 + 3 C : -0.000251561 -0.000085951 -0.000078527 + 4 C : -0.000305356 -0.000357184 -0.000186988 + 5 C : -0.000219681 -0.000509974 -0.000030029 + 6 C : 0.000050909 -0.000227017 0.000316998 + 7 C : 0.000235638 0.000112394 0.000426808 + 8 C : 0.000355869 0.000267547 0.000004506 + 9 C : 0.000429257 -0.000004309 -0.000231694 + 10 C : 0.000425671 -0.000054727 -0.000178383 + 11 H : -0.000060615 0.000091191 -0.000009163 + 12 H : -0.000094352 0.000134301 -0.000069153 + 13 H : -0.000119891 0.000090814 0.000046648 + 14 H : -0.000095130 -0.000013766 -0.000067162 + 15 H : -0.000078007 -0.000088613 -0.000067939 + 16 H : -0.000056681 -0.000133839 0.000008140 + 17 H : -0.000044659 -0.000082893 -0.000009947 + 18 H : 0.000027966 -0.000084910 0.000063804 + 19 H : 0.000017556 -0.000044052 0.000118289 + 20 H : 0.000071640 0.000046787 0.000124282 + 21 H : 0.000040312 0.000010654 0.000124305 + 22 H : 0.000069895 0.000069518 0.000011212 + 23 H : 0.000129151 0.000090263 -0.000032737 + 24 H : 0.000153127 -0.000026398 -0.000098000 + 25 H : 0.000089699 -0.000009565 -0.000026355 + 26 H : 0.000067272 -0.000025103 -0.000029115 + +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 ... 0.0016539362 +RMS gradient ... 0.0001872714 +MAX gradient ... 0.0005337839 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000080847 -0.000174772 0.000016405 + 2 C : 0.000064961 0.000060701 -0.000085975 + 3 C : -0.000391092 -0.000260666 0.000151902 + 4 C : 0.000193187 -0.000054395 0.000197565 + 5 C : 0.000081704 0.000324224 -0.000170134 + 6 C : 0.000113937 0.000402212 -0.000205710 + 7 C : 0.000085512 -0.000065330 -0.000222163 + 8 C : 0.000018124 -0.000190333 0.000111149 + 9 C : 0.000090370 0.000123485 0.000191940 + 10 C : -0.000316790 -0.000018281 -0.000155651 + 11 H : 0.000021149 -0.000002956 -0.000005319 + 12 H : -0.000035303 0.000019254 0.000050121 + 13 H : 0.000059088 -0.000024449 -0.000052437 + 14 H : 0.000016777 -0.000009454 -0.000023664 + 15 H : 0.000018809 0.000006445 0.000060423 + 16 H : -0.000106106 0.000016051 -0.000052861 + 17 H : 0.000055212 0.000021577 -0.000001726 + 18 H : -0.000123549 -0.000067049 0.000069060 + 19 H : 0.000034244 -0.000091844 0.000020327 + 20 H : -0.000014251 0.000034385 -0.000000500 + 21 H : -0.000034723 -0.000033230 -0.000011277 + 22 H : -0.000013724 -0.000009793 0.000050520 + 23 H : 0.000003154 -0.000006833 -0.000052860 + 24 H : 0.000054164 0.000000143 0.000100078 + 25 H : 0.000020661 -0.000072117 -0.000012332 + 26 H : 0.000023637 0.000073024 0.000033118 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0002368783 -0.0000644053 -0.0006346340 + +Norm of the Cartesian gradient ... 0.0010643318 +RMS gradient ... 0.0001205118 +MAX gradient ... 0.0004022121 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.460 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.121 sec ( 8.3%) +RI-J Coulomb gradient .... 0.320 sec ( 21.9%) +XC gradient .... 0.951 sec ( 65.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.0 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 .... 26 +Number of internal coordinates .... 112 +Current Energy .... -389.819608031 Eh +Current gradient norm .... 0.001064332 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 .... 0.999472189 +Lowest eigenvalues of augmented Hessian: + -0.000008028 0.005037839 0.011720954 0.012560642 0.013826274 +Length of the computed step .... 0.032503216 +The final length of the internal step .... 0.032503216 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0030712652 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0082480564 RMS(Int)= 0.0030703178 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000004018 +Previously predicted energy change .... -0.000007841 +Actually observed energy change .... -0.000010826 +Ratio of predicted to observed change .... 1.380645518 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000108260 0.0000050000 NO + RMS gradient 0.0000881178 0.0001000000 YES + MAX gradient 0.0004081882 0.0003000000 NO + RMS step 0.0030712652 0.0020000000 NO + MAX step 0.0148030238 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0006 Max(Angles) 0.08 + Max(Dihed) 0.85 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3438 -0.000180 0.0002 1.3440 + 2. B(C 2,C 1) 1.5136 -0.000234 0.0003 1.5139 + 3. B(C 3,C 2) 1.5154 -0.000394 0.0006 1.5159 + 4. B(C 4,C 3) 1.3441 -0.000408 0.0003 1.3444 + 5. B(C 5,C 2) 1.5399 -0.000135 0.0001 1.5400 + 6. B(C 6,C 5) 1.5348 -0.000145 0.0002 1.5349 + 7. B(C 7,C 6) 1.5429 -0.000291 0.0002 1.5430 + 8. B(C 8,C 7) 1.5027 -0.000235 0.0004 1.5031 + 9. B(C 9,C 8) 1.3443 -0.000266 0.0002 1.3445 + 10. B(H 10,C 0) 1.1013 -0.000018 0.0001 1.1013 + 11. B(H 11,C 0) 1.1035 -0.000057 0.0001 1.1035 + 12. B(H 12,C 1) 1.1064 -0.000071 0.0000 1.1064 + 13. B(H 13,C 2) 1.1150 0.000024 -0.0001 1.1149 + 14. B(H 14,C 3) 1.1051 -0.000059 0.0000 1.1051 + 15. B(H 15,C 4) 1.1011 -0.000103 0.0001 1.1012 + 16. B(H 16,C 4) 1.1010 -0.000052 0.0001 1.1011 + 17. B(H 17,C 5) 1.1111 -0.000032 0.0000 1.1111 + 18. B(H 18,C 5) 1.1122 0.000028 -0.0001 1.1121 + 19. B(H 19,C 6) 1.1113 0.000035 0.0001 1.1113 + 20. B(H 20,C 6) 1.1110 -0.000021 0.0000 1.1110 + 21. B(H 21,C 7) 1.1106 0.000002 -0.0000 1.1105 + 22. B(H 22,C 7) 1.1138 0.000032 -0.0001 1.1137 + 23. B(H 23,C 8) 1.1061 -0.000079 0.0001 1.1062 + 24. B(H 24,C 9) 1.1036 -0.000039 0.0000 1.1037 + 25. B(H 25,C 9) 1.1013 -0.000061 0.0001 1.1014 + 26. A(H 10,C 0,H 11) 116.93 -0.000023 -0.02 116.91 + 27. A(C 1,C 0,H 11) 121.41 0.000032 0.03 121.45 + 28. A(C 1,C 0,H 10) 121.66 -0.000009 -0.01 121.65 + 29. A(C 0,C 1,H 12) 119.48 0.000063 -0.03 119.45 + 30. A(C 0,C 1,C 2) 125.57 -0.000037 -0.02 125.55 + 31. A(C 2,C 1,H 12) 114.95 -0.000026 0.05 115.00 + 32. A(C 1,C 2,H 13) 106.99 -0.000007 0.04 107.03 + 33. A(C 1,C 2,C 3) 108.92 0.000085 -0.08 108.84 + 34. A(C 3,C 2,C 5) 114.02 0.000020 -0.00 114.02 + 35. A(C 5,C 2,H 13) 108.90 -0.000004 0.04 108.93 + 36. A(C 1,C 2,C 5) 111.32 -0.000048 -0.03 111.29 + 37. A(C 3,C 2,H 13) 106.34 -0.000049 0.04 106.38 + 38. A(C 2,C 3,C 4) 127.19 0.000022 -0.06 127.13 + 39. A(C 4,C 3,H 14) 118.75 -0.000008 0.01 118.76 + 40. A(C 2,C 3,H 14) 114.05 -0.000014 0.05 114.10 + 41. A(H 15,C 4,H 16) 116.63 -0.000030 -0.02 116.61 + 42. A(C 3,C 4,H 16) 120.86 0.000001 0.01 120.87 + 43. A(C 3,C 4,H 15) 122.51 0.000029 0.01 122.52 + 44. A(H 17,C 5,H 18) 105.64 -0.000099 0.08 105.73 + 45. A(C 6,C 5,H 18) 108.54 0.000022 -0.01 108.53 + 46. A(C 2,C 5,H 18) 108.71 0.000002 -0.03 108.68 + 47. A(C 6,C 5,H 17) 110.10 0.000056 -0.04 110.06 + 48. A(C 2,C 5,C 6) 114.80 0.000085 -0.05 114.74 + 49. A(C 2,C 5,H 17) 108.64 -0.000082 0.05 108.70 + 50. A(C 5,C 6,H 20) 108.39 -0.000019 0.05 108.45 + 51. A(C 7,C 6,H 19) 108.10 -0.000008 -0.01 108.09 + 52. A(C 5,C 6,H 19) 109.28 0.000017 -0.02 109.26 + 53. A(C 5,C 6,C 7) 115.66 -0.000039 0.01 115.68 + 54. A(H 19,C 6,H 20) 106.40 0.000004 -0.06 106.34 + 55. A(C 7,C 6,H 20) 108.63 0.000048 0.02 108.64 + 56. A(H 21,C 7,H 22) 105.97 0.000041 0.01 105.98 + 57. A(C 8,C 7,H 22) 109.18 -0.000067 0.04 109.22 + 58. A(C 6,C 7,H 22) 108.76 0.000016 0.03 108.80 + 59. A(C 8,C 7,H 21) 109.46 0.000038 0.00 109.46 + 60. A(C 6,C 7,H 21) 108.81 0.000035 -0.04 108.77 + 61. A(C 6,C 7,C 8) 114.32 -0.000055 -0.04 114.28 + 62. A(C 9,C 8,H 23) 118.27 -0.000081 0.01 118.28 + 63. A(C 7,C 8,H 23) 116.42 -0.000051 0.06 116.47 + 64. A(C 7,C 8,C 9) 125.31 0.000131 -0.06 125.25 + 65. A(H 24,C 9,H 25) 116.91 -0.000078 -0.04 116.87 + 66. A(C 8,C 9,H 25) 121.78 0.000052 -0.01 121.77 + 67. A(C 8,C 9,H 24) 121.31 0.000026 0.04 121.36 + 68. D(C 2,C 1,C 0,H 10) 179.42 0.000009 -0.03 179.38 + 69. D(H 12,C 1,C 0,H 11) -179.54 -0.000002 -0.00 -179.54 + 70. D(H 12,C 1,C 0,H 10) 0.28 0.000000 0.00 0.28 + 71. D(C 2,C 1,C 0,H 11) -0.40 0.000007 -0.04 -0.44 + 72. D(C 3,C 2,C 1,H 12) 67.31 0.000035 -0.03 67.28 + 73. D(C 5,C 2,C 1,C 0) 121.57 -0.000029 0.08 121.66 + 74. D(C 3,C 2,C 1,C 0) -111.86 0.000026 0.00 -111.86 + 75. D(H 13,C 2,C 1,C 0) 2.71 0.000007 0.03 2.74 + 76. D(C 5,C 2,C 1,H 12) -59.26 -0.000020 0.05 -59.21 + 77. D(H 14,C 3,C 2,C 5) -176.20 0.000005 0.13 -176.07 + 78. D(H 14,C 3,C 2,C 1) 58.80 -0.000014 0.23 59.03 + 79. D(C 4,C 3,C 2,H 13) 124.89 -0.000039 0.27 125.16 + 80. D(C 4,C 3,C 2,C 5) 4.88 -0.000012 0.20 5.07 + 81. D(C 4,C 3,C 2,C 1) -120.12 -0.000031 0.29 -119.83 + 82. D(H 15,C 4,C 3,C 2) -0.67 0.000042 -0.09 -0.76 + 83. D(H 16,C 4,C 3,H 14) 0.76 0.000020 -0.02 0.74 + 84. D(H 16,C 4,C 3,C 2) 179.63 0.000038 -0.09 179.54 + 85. D(H 15,C 4,C 3,H 14) -179.55 0.000024 -0.02 -179.56 + 86. D(H 17,C 5,C 2,H 13) -63.76 -0.000042 0.04 -63.72 + 87. D(H 17,C 5,C 2,C 3) 54.80 -0.000094 0.12 54.92 + 88. D(H 17,C 5,C 2,C 1) 178.52 -0.000003 -0.01 178.51 + 89. D(C 6,C 5,C 2,H 13) 59.98 0.000028 -0.01 59.97 + 90. D(C 6,C 5,C 2,C 3) 178.55 -0.000024 0.07 178.62 + 91. D(C 6,C 5,C 2,C 1) -57.74 0.000067 -0.06 -57.80 + 92. D(H 19,C 6,C 5,H 18) -57.94 -0.000059 -0.02 -57.96 + 93. D(H 19,C 6,C 5,H 17) -173.13 0.000016 -0.09 -173.22 + 94. D(H 19,C 6,C 5,C 2) 63.91 0.000018 -0.09 63.82 + 95. D(C 7,C 6,C 5,H 18) 179.84 -0.000035 0.01 179.85 + 96. D(C 7,C 6,C 5,H 17) 64.65 0.000041 -0.06 64.58 + 97. D(C 7,C 6,C 5,C 2) -58.31 0.000043 -0.07 -58.38 + 98. D(C 8,C 7,C 6,C 5) -56.10 0.000013 -0.01 -56.11 + 99. D(H 21,C 7,C 6,H 20) -56.71 -0.000039 0.14 -56.56 + 100. D(H 21,C 7,C 6,H 19) 58.35 -0.000013 0.08 58.43 + 101. D(H 21,C 7,C 6,C 5) -178.80 -0.000024 0.05 -178.75 + 102. D(C 8,C 7,C 6,H 20) 65.99 -0.000002 0.09 66.08 + 103. D(C 8,C 7,C 6,H 19) -178.95 0.000023 0.02 -178.92 + 104. D(H 23,C 8,C 7,H 21) -172.01 -0.000049 0.67 -171.34 + 105. D(H 23,C 8,C 7,C 6) 65.64 -0.000084 0.75 66.39 + 106. D(C 9,C 8,C 7,H 22) 124.06 -0.000036 0.80 124.87 + 107. D(C 9,C 8,C 7,H 21) 8.48 -0.000068 0.77 9.25 + 108. D(C 9,C 8,C 7,C 6) -113.87 -0.000103 0.85 -113.02 + 109. D(H 25,C 9,C 8,H 23) 0.16 0.000006 -0.02 0.14 + 110. D(H 25,C 9,C 8,C 7) 179.66 0.000025 -0.12 179.54 + 111. D(H 24,C 9,C 8,H 23) 179.92 0.000014 -0.04 179.87 + 112. D(H 24,C 9,C 8,C 7) -0.58 0.000034 -0.14 -0.72 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.667 %) +Internal coordinates : 0.000 s ( 0.762 %) +B/P matrices and projection : 0.001 s (42.172 %) +Hessian update/contruction : 0.000 s ( 8.828 %) +Making the step : 0.001 s (30.422 %) +Converting the step to Cartesian: 0.000 s ( 2.699 %) +Storing new data : 0.000 s ( 0.794 %) +Checking convergence : 0.000 s ( 0.953 %) +Final printing : 0.000 s (12.671 %) +Total time : 0.003 s + +Time for energy+gradient : 8.235 s +Time for complete geometry iter : 8.824 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 8 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.152258 2.069606 -0.282132 + C -2.012239 0.912200 0.386520 + C -1.178845 -0.268888 -0.063299 + C -2.105027 -1.417352 -0.411597 + C -2.134507 -2.636384 0.154539 + C -0.104041 -0.624720 0.980601 + C 0.863936 0.516882 1.320927 + C 1.661365 1.093939 0.132625 + C 2.463495 0.074574 -0.626832 + C 3.806138 0.022071 -0.673952 + H -2.784996 2.885464 0.101178 + H -1.639619 2.244724 -1.243544 + H -2.547655 0.769013 1.344089 + H -0.676248 0.028851 -1.012932 + H -2.832875 -1.184006 -1.209801 + H -1.443305 -2.932346 0.959102 + H -2.860368 -3.395462 -0.176035 + H 0.462447 -1.510353 0.620925 + H -0.609840 -0.949979 1.916063 + H 0.298080 1.348670 1.793137 + H 1.581610 0.152673 2.086878 + H 2.337061 1.890841 0.508985 + H 0.953085 1.596485 -0.564566 + H 1.889377 -0.693050 -1.178848 + H 4.428816 0.763302 -0.143939 + H 4.336417 -0.756757 -1.244305 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.067177 3.910989 -0.533151 + 1 C 6.0000 0 12.011 -3.802581 1.723808 0.730417 + 2 C 6.0000 0 12.011 -2.227695 -0.508125 -0.119617 + 3 C 6.0000 0 12.011 -3.977925 -2.678407 -0.777805 + 4 C 6.0000 0 12.011 -4.033634 -4.982044 0.292036 + 5 C 6.0000 0 12.011 -0.196608 -1.180550 1.853068 + 6 C 6.0000 0 12.011 1.632603 0.976765 2.496191 + 7 C 6.0000 0 12.011 3.139525 2.067244 0.250625 + 8 C 6.0000 0 12.011 4.655331 0.140925 -1.184541 + 9 C 6.0000 0 12.011 7.192559 0.041708 -1.273585 + 10 H 1.0000 0 1.008 -5.262880 5.452737 0.191199 + 11 H 1.0000 0 1.008 -3.098431 4.241913 -2.349957 + 12 H 1.0000 0 1.008 -4.814371 1.453225 2.539960 + 13 H 1.0000 0 1.008 -1.277923 0.054520 -1.914164 + 14 H 1.0000 0 1.008 -5.353359 -2.237447 -2.286192 + 15 H 1.0000 0 1.008 -2.727452 -5.541331 1.812441 + 16 H 1.0000 0 1.008 -5.405311 -6.416493 -0.332657 + 17 H 1.0000 0 1.008 0.873899 -2.854153 1.173379 + 18 H 1.0000 0 1.008 -1.152430 -1.795199 3.620833 + 19 H 1.0000 0 1.008 0.563289 2.548617 3.388538 + 20 H 1.0000 0 1.008 2.988809 0.288511 3.943629 + 21 H 1.0000 0 1.008 4.416405 3.573172 0.961843 + 22 H 1.0000 0 1.008 1.801069 3.016920 -1.066874 + 23 H 1.0000 0 1.008 3.570405 -1.309675 -2.227700 + 24 H 1.0000 0 1.008 8.369250 1.442432 -0.272006 + 25 H 1.0000 0 1.008 8.194640 -1.430063 -2.351396 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.343982971871 0.00000000 0.00000000 + C 2 1 0 1.513886136808 125.54834687 0.00000000 + C 3 2 1 1.515946327872 108.84334249 248.14220804 + C 4 3 2 1.344402619772 127.12717085 240.17594355 + C 3 2 1 1.539983422791 111.28865830 121.65546484 + C 6 3 2 1.534945091484 114.74491783 302.20091229 + C 7 6 3 1.543032611414 115.67699139 301.61983956 + C 8 7 6 1.503093952957 114.28484185 303.89113610 + C 9 8 7 1.344495512734 125.24744558 246.97854702 + H 1 2 3 1.101321124654 121.64508175 179.38159952 + H 1 2 3 1.103529447916 121.44666409 359.55911497 + H 2 1 3 1.106395397788 119.44754736 180.90193033 + H 3 2 1 1.114924187348 107.03136722 2.73810349 + H 4 3 2 1.105143702882 114.10193388 59.02812195 + H 5 4 3 1.101215408418 122.52032922 359.24199471 + H 5 4 3 1.101068215835 120.87314195 179.54174104 + H 6 3 2 1.111134725641 108.69733790 178.50584952 + H 6 3 2 1.112076126101 108.68427948 63.89047048 + H 7 6 3 1.111326674262 109.25519581 63.81625308 + H 7 6 3 1.111028553426 108.44552070 179.32463903 + H 8 7 6 1.110524844980 108.77247364 181.24622781 + H 8 7 6 1.113682407232 108.79546546 66.23243442 + H 9 8 7 1.106155796131 116.47423058 66.39058660 + H 10 9 8 1.103660034504 121.35630348 359.27631935 + H 10 9 8 1.101394376359 121.77334735 179.53819260 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.539759745489 0.00000000 0.00000000 + C 2 1 0 2.860830196506 125.54834687 0.00000000 + C 3 2 1 2.864723393402 108.84334249 248.14220804 + C 4 3 2 2.540552765096 127.12717085 240.17594355 + C 3 2 1 2.910146919854 111.28865830 121.65546484 + C 6 3 2 2.900625853511 114.74491783 302.20091229 + C 7 6 3 2.915909051282 115.67699139 301.61983956 + C 8 7 6 2.840435924641 114.28484185 303.89113610 + C 9 8 7 2.540728307352 125.24744558 246.97854702 + H 1 2 3 2.081195311097 121.64508175 179.38159952 + H 1 2 3 2.085368437278 121.44666409 359.55911497 + H 2 1 3 2.090784297651 119.44754736 180.90193033 + H 3 2 1 2.106901374173 107.03136722 2.73810349 + H 4 3 2 2.088418937074 114.10193388 59.02812195 + H 5 4 3 2.080995536364 122.52032922 359.24199471 + H 5 4 3 2.080717382694 120.87314195 179.54174104 + H 6 3 2 2.099740329350 108.69733790 178.50584952 + H 6 3 2 2.101519318404 108.68427948 63.89047048 + H 7 6 3 2.100103059677 109.25519581 63.81625308 + H 7 6 3 2.099539692942 108.44552070 179.32463903 + H 8 7 6 2.098587821928 108.77247364 181.24622781 + H 8 7 6 2.104554749834 108.79546546 66.23243442 + H 9 8 7 2.090331516138 116.47423058 66.39058660 + H 10 9 8 2.085615210167 121.35630348 359.27631935 + H 10 9 8 2.081333736759 121.77334735 179.53819260 + + + + ************************************************************ + * 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 ... 26 +Number of basis functions ... 220 +Number of shells ... 108 +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 ... 666 + # of shells in Aux-J ... 230 + 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 = 108 + => 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 ... 5886 +Shell pairs after pre-screening ... 5276 +Total number of primitive shell pairs ... 20278 +Primitive shell pairs kept ... 12932 + la=0 lb=0: 1790 shell pairs + la=1 lb=0: 2004 shell pairs + la=1 lb=1: 585 shell pairs + la=2 lb=0: 544 shell pairs + la=2 lb=1: 306 shell pairs + la=2 lb=2: 47 shell pairs + +Checking whether 4 symmetric matrices of dimension 220 fit in memory +:Max Core in MB = 4096.00 + MB in use = 10.33 + MB left = 4085.67 + MB needed = 0.74 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 503.121661266624 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.008e-03 +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 ... 111145 +Total number of batches ... 1750 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4275 +Grids setup in 0.7 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.9 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 29.0 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: 13.3 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 -389.7950556925491696 0.00e+00 8.71e-05 1.30e-03 4.45e-03 0.700 0.5 + 2 -389.7950817474546170 -2.61e-05 8.66e-05 1.25e-03 3.50e-03 0.700 0.5 + ***Turning on AO-DIIS*** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 3 -389.7951025214115930 -2.08e-05 2.35e-04 3.26e-03 2.58e-03 1.2 + *** Restarting incremental Fock matrix formation *** + 4 -389.7951521172847720 -4.96e-05 2.85e-05 2.16e-04 9.18e-05 0.4 + 5 -389.7951523326104848 -2.15e-07 1.35e-05 1.12e-04 3.05e-05 0.3 + 6 -389.7951522995302298 3.31e-08 9.46e-06 9.50e-05 6.28e-05 0.3 + 7 -389.7951523582874529 -5.88e-08 5.88e-06 5.79e-05 1.25e-05 0.2 + 8 -389.7951523544740553 3.81e-09 3.66e-06 3.85e-05 9.60e-06 0.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.79515236410242 Eh -10606.86534 eV + +Components: +Nuclear Repulsion : 503.12166126662368 Eh 13690.63642 eV +Electronic Energy : -892.91681363072610 Eh -24297.50176 eV +One Electron Energy: -1521.52682772850926 Eh -41402.84986 eV +Two Electron Energy: 628.61001409778316 Eh 17105.34810 eV + +Virial components: +Potential Energy : -774.72211074409995 Eh -21081.26038 eV +Kinetic Energy : 384.92695837999753 Eh 10474.39505 eV +Virial Ratio : 2.01264705907997 + +DFT components: +N(Alpha) : 37.999957500554 electrons +N(Beta) : 37.999957500554 electrons +N(Total) : 75.999915001108 electrons +E(X) : -56.959416795882 Eh +E(C) : -2.470669913624 Eh +E(XC) : -59.430086709506 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -3.8134e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.8469e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.6643e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.5763e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 9.5966e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.6006e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 5 sec +Finished LeanSCF after 5.3 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 14.6 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.024460740 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.819613104086 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) +XC gradient ... done ( 1.2 sec) +Dispersion correction ... done ( 0.1 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000405619 0.000533565 -0.000156532 + 2 C : -0.000432834 0.000300618 0.000029257 + 3 C : -0.000251326 -0.000086148 -0.000078536 + 4 C : -0.000305056 -0.000357189 -0.000187002 + 5 C : -0.000219705 -0.000510012 -0.000029335 + 6 C : 0.000050871 -0.000227210 0.000316536 + 7 C : 0.000235265 0.000113016 0.000425990 + 8 C : 0.000355373 0.000268327 0.000003125 + 9 C : 0.000428691 -0.000003532 -0.000232736 + 10 C : 0.000427084 -0.000055572 -0.000177128 + 11 H : -0.000060720 0.000091117 -0.000008939 + 12 H : -0.000094512 0.000134206 -0.000068773 + 13 H : -0.000119856 0.000090767 0.000046935 + 14 H : -0.000095020 -0.000013819 -0.000067242 + 15 H : -0.000077972 -0.000088634 -0.000068035 + 16 H : -0.000056629 -0.000133875 0.000008341 + 17 H : -0.000044717 -0.000082947 -0.000009799 + 18 H : 0.000028065 -0.000084925 0.000063555 + 19 H : 0.000017794 -0.000044204 0.000117989 + 20 H : 0.000071625 0.000046846 0.000123993 + 21 H : 0.000040100 0.000010754 0.000124319 + 22 H : 0.000069736 0.000069720 0.000010910 + 23 H : 0.000129141 0.000090561 -0.000033328 + 24 H : 0.000152523 -0.000026246 -0.000098675 + 25 H : 0.000090229 -0.000009814 -0.000026018 + 26 H : 0.000067468 -0.000025369 -0.000028872 + +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 ... 0.0016536696 +RMS gradient ... 0.0001872412 +MAX gradient ... 0.0005335650 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000087027 -0.000103851 -0.000061173 + 2 C : -0.000018907 -0.000093375 0.000171319 + 3 C : -0.000037441 -0.000100468 0.000028972 + 4 C : -0.000050463 0.000119055 -0.000064336 + 5 C : 0.000113416 0.000177763 -0.000040403 + 6 C : -0.000026387 0.000187538 -0.000113846 + 7 C : 0.000240881 -0.000184894 -0.000269518 + 8 C : -0.000031779 0.000005037 0.000134958 + 9 C : -0.000070420 -0.000043300 0.000019909 + 10 C : -0.000245329 0.000074753 -0.000013654 + 11 H : 0.000001845 0.000015862 -0.000003833 + 12 H : -0.000026020 0.000065465 0.000017117 + 13 H : 0.000005698 0.000048160 -0.000024972 + 14 H : 0.000007997 -0.000036179 -0.000016067 + 15 H : -0.000010145 -0.000035105 0.000032719 + 16 H : -0.000068098 -0.000040700 -0.000003187 + 17 H : 0.000018180 -0.000027657 0.000014514 + 18 H : -0.000013246 -0.000024990 0.000051478 + 19 H : -0.000014392 -0.000015010 0.000001615 + 20 H : -0.000006793 0.000023788 0.000034968 + 21 H : -0.000060272 0.000062330 0.000076605 + 22 H : -0.000045002 -0.000002375 0.000055093 + 23 H : 0.000023520 0.000000150 -0.000042550 + 24 H : 0.000053236 -0.000026904 0.000035009 + 25 H : 0.000101238 -0.000071912 -0.000041574 + 26 H : 0.000071656 0.000026819 0.000020836 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0002124458 -0.0000215196 -0.0006751387 + +Norm of the Cartesian gradient ... 0.0007216912 +RMS gradient ... 0.0000817154 +MAX gradient ... 0.0002695183 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.706 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.097 sec ( 5.7%) +RI-J Coulomb gradient .... 0.322 sec ( 18.9%) +XC gradient .... 1.220 sec ( 71.5%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.0 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 .... 26 +Number of internal coordinates .... 112 +Current Energy .... -389.819613104 Eh +Current gradient norm .... 0.000721691 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 .... 0.999820751 +Lowest eigenvalues of augmented Hessian: + -0.000002560 0.003742710 0.011345266 0.012576839 0.013735267 +Length of the computed step .... 0.018936608 +The final length of the internal step .... 0.018936608 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0017893413 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0044563517 RMS(Int)= 0.0017890387 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000001281 +Previously predicted energy change .... -0.000004018 +Actually observed energy change .... -0.000005073 +Ratio of predicted to observed change .... 1.262687761 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000050735 0.0000050000 NO + RMS gradient 0.0000509396 0.0001000000 YES + MAX gradient 0.0002049687 0.0003000000 YES + RMS step 0.0017893413 0.0020000000 YES + MAX step 0.0084951895 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0003 Max(Angles) 0.04 + Max(Dihed) 0.49 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3440 -0.000008 0.0001 1.3440 + 2. B(C 2,C 1) 1.5139 -0.000062 0.0002 1.5141 + 3. B(C 3,C 2) 1.5159 -0.000134 0.0003 1.5163 + 4. B(C 4,C 3) 1.3444 -0.000098 0.0001 1.3445 + 5. B(C 5,C 2) 1.5400 -0.000070 0.0001 1.5401 + 6. B(C 6,C 5) 1.5349 -0.000054 0.0001 1.5351 + 7. B(C 7,C 6) 1.5430 -0.000205 0.0003 1.5433 + 8. B(C 8,C 7) 1.5031 -0.000048 0.0002 1.5033 + 9. B(C 9,C 8) 1.3445 -0.000073 0.0001 1.3446 + 10. B(H 10,C 0) 1.1013 0.000007 0.0000 1.1013 + 11. B(H 11,C 0) 1.1035 -0.000017 0.0000 1.1036 + 12. B(H 12,C 1) 1.1064 -0.000031 0.0000 1.1064 + 13. B(H 13,C 2) 1.1149 0.000007 -0.0001 1.1149 + 14. B(H 14,C 3) 1.1051 -0.000028 0.0000 1.1052 + 15. B(H 15,C 4) 1.1012 -0.000027 0.0001 1.1013 + 16. B(H 16,C 4) 1.1011 0.000001 0.0000 1.1011 + 17. B(H 17,C 5) 1.1111 -0.000004 0.0000 1.1111 + 18. B(H 18,C 5) 1.1121 0.000012 -0.0000 1.1120 + 19. B(H 19,C 6) 1.1113 0.000039 -0.0000 1.1113 + 20. B(H 20,C 6) 1.1110 -0.000009 0.0000 1.1110 + 21. B(H 21,C 7) 1.1105 -0.000010 0.0000 1.1105 + 22. B(H 22,C 7) 1.1137 0.000015 -0.0001 1.1136 + 23. B(H 23,C 8) 1.1062 -0.000029 0.0000 1.1062 + 24. B(H 24,C 9) 1.1037 -0.000007 0.0000 1.1037 + 25. B(H 25,C 9) 1.1014 0.000000 0.0000 1.1014 + 26. A(H 10,C 0,H 11) 116.91 -0.000054 0.01 116.91 + 27. A(C 1,C 0,H 11) 121.45 0.000085 -0.01 121.44 + 28. A(C 1,C 0,H 10) 121.65 -0.000031 0.00 121.65 + 29. A(C 0,C 1,H 12) 119.45 0.000004 -0.01 119.44 + 30. A(C 0,C 1,C 2) 125.55 -0.000095 0.01 125.56 + 31. A(C 2,C 1,H 12) 115.00 0.000091 0.00 115.00 + 32. A(C 1,C 2,H 13) 107.03 0.000045 0.00 107.03 + 33. A(C 1,C 2,C 3) 108.84 0.000016 -0.03 108.81 + 34. A(C 3,C 2,C 5) 114.02 0.000061 -0.01 114.01 + 35. A(C 5,C 2,H 13) 108.93 0.000004 0.01 108.95 + 36. A(C 1,C 2,C 5) 111.29 -0.000082 0.01 111.30 + 37. A(C 3,C 2,H 13) 106.38 -0.000043 0.02 106.41 + 38. A(C 2,C 3,C 4) 127.13 -0.000129 -0.00 127.13 + 39. A(C 4,C 3,H 14) 118.76 0.000018 0.00 118.76 + 40. A(C 2,C 3,H 14) 114.10 0.000111 -0.00 114.10 + 41. A(H 15,C 4,H 16) 116.61 -0.000075 0.01 116.62 + 42. A(C 3,C 4,H 16) 120.87 0.000015 -0.00 120.87 + 43. A(C 3,C 4,H 15) 122.52 0.000060 -0.01 122.51 + 44. A(H 17,C 5,H 18) 105.73 -0.000019 0.04 105.77 + 45. A(C 6,C 5,H 18) 108.53 0.000006 0.00 108.53 + 46. A(C 2,C 5,H 18) 108.68 -0.000026 0.00 108.69 + 47. A(C 6,C 5,H 17) 110.06 -0.000007 -0.02 110.04 + 48. A(C 2,C 5,C 6) 114.74 0.000010 -0.02 114.72 + 49. A(C 2,C 5,H 17) 108.70 0.000033 0.00 108.70 + 50. A(C 5,C 6,H 20) 108.45 0.000006 -0.00 108.44 + 51. A(C 7,C 6,H 19) 108.09 -0.000009 0.01 108.10 + 52. A(C 5,C 6,H 19) 109.26 -0.000049 0.01 109.27 + 53. A(C 5,C 6,C 7) 115.68 0.000028 -0.01 115.67 + 54. A(H 19,C 6,H 20) 106.34 -0.000097 0.01 106.35 + 55. A(C 7,C 6,H 20) 108.64 0.000111 -0.02 108.62 + 56. A(H 21,C 7,H 22) 105.98 0.000015 0.00 105.98 + 57. A(C 8,C 7,H 22) 109.21 -0.000050 0.03 109.24 + 58. A(C 6,C 7,H 22) 108.80 0.000048 0.01 108.80 + 59. A(C 8,C 7,H 21) 109.46 0.000064 -0.02 109.44 + 60. A(C 6,C 7,H 21) 108.77 -0.000011 -0.01 108.76 + 61. A(C 6,C 7,C 8) 114.28 -0.000060 -0.01 114.28 + 62. A(C 9,C 8,H 23) 118.28 -0.000048 0.01 118.29 + 63. A(C 7,C 8,H 23) 116.47 0.000048 0.01 116.48 + 64. A(C 7,C 8,C 9) 125.25 -0.000000 -0.02 125.23 + 65. A(H 24,C 9,H 25) 116.87 -0.000145 0.02 116.89 + 66. A(C 8,C 9,H 25) 121.77 0.000028 -0.01 121.76 + 67. A(C 8,C 9,H 24) 121.36 0.000117 -0.01 121.35 + 68. D(C 2,C 1,C 0,H 10) 179.38 -0.000002 -0.01 179.37 + 69. D(H 12,C 1,C 0,H 11) -179.54 -0.000006 0.01 -179.53 + 70. D(H 12,C 1,C 0,H 10) 0.28 -0.000003 0.00 0.29 + 71. D(C 2,C 1,C 0,H 11) -0.44 -0.000005 -0.01 -0.45 + 72. D(C 3,C 2,C 1,H 12) 67.28 0.000019 -0.03 67.25 + 73. D(C 5,C 2,C 1,C 0) 121.66 -0.000014 0.02 121.67 + 74. D(C 3,C 2,C 1,C 0) -111.86 0.000019 -0.02 -111.87 + 75. D(H 13,C 2,C 1,C 0) 2.74 -0.000001 -0.00 2.73 + 76. D(C 5,C 2,C 1,H 12) -59.21 -0.000014 0.01 -59.20 + 77. D(H 14,C 3,C 2,C 5) -176.07 -0.000025 0.07 -176.00 + 78. D(H 14,C 3,C 2,C 1) 59.03 0.000025 0.10 59.12 + 79. D(C 4,C 3,C 2,H 13) 125.16 -0.000021 0.14 125.30 + 80. D(C 4,C 3,C 2,C 5) 5.07 -0.000033 0.12 5.19 + 81. D(C 4,C 3,C 2,C 1) -119.82 0.000017 0.14 -119.68 + 82. D(H 15,C 4,C 3,C 2) -0.76 0.000029 -0.07 -0.83 + 83. D(H 16,C 4,C 3,H 14) 0.74 0.000008 -0.01 0.72 + 84. D(H 16,C 4,C 3,C 2) 179.54 0.000017 -0.06 179.48 + 85. D(H 15,C 4,C 3,H 14) -179.56 0.000020 -0.03 -179.59 + 86. D(H 17,C 5,C 2,H 13) -63.72 -0.000011 0.07 -63.66 + 87. D(H 17,C 5,C 2,C 3) 54.92 -0.000024 0.10 55.02 + 88. D(H 17,C 5,C 2,C 1) 178.51 -0.000021 0.05 178.55 + 89. D(C 6,C 5,C 2,H 13) 59.97 0.000012 0.03 60.00 + 90. D(C 6,C 5,C 2,C 3) 178.62 -0.000001 0.06 178.67 + 91. D(C 6,C 5,C 2,C 1) -57.80 0.000003 0.01 -57.79 + 92. D(H 19,C 6,C 5,H 18) -57.96 -0.000018 0.02 -57.94 + 93. D(H 19,C 6,C 5,H 17) -173.22 0.000005 -0.02 -173.24 + 94. D(H 19,C 6,C 5,C 2) 63.82 -0.000040 0.01 63.82 + 95. D(C 7,C 6,C 5,H 18) 179.85 0.000013 0.00 179.85 + 96. D(C 7,C 6,C 5,H 17) 64.58 0.000035 -0.04 64.55 + 97. D(C 7,C 6,C 5,C 2) -58.38 -0.000010 -0.01 -58.39 + 98. D(C 8,C 7,C 6,C 5) -56.11 -0.000047 0.05 -56.05 + 99. D(H 21,C 7,C 6,H 20) -56.56 0.000034 0.06 -56.50 + 100. D(H 21,C 7,C 6,H 19) 58.43 -0.000028 0.07 58.50 + 101. D(H 21,C 7,C 6,C 5) -178.75 -0.000080 0.09 -178.66 + 102. D(C 8,C 7,C 6,H 20) 66.08 0.000067 0.03 66.11 + 103. D(C 8,C 7,C 6,H 19) -178.93 0.000006 0.03 -178.89 + 104. D(H 23,C 8,C 7,H 21) -171.34 -0.000045 0.42 -170.92 + 105. D(H 23,C 8,C 7,C 6) 66.39 -0.000037 0.45 66.84 + 106. D(C 9,C 8,C 7,H 22) 124.87 -0.000023 0.46 125.33 + 107. D(C 9,C 8,C 7,H 21) 9.25 -0.000048 0.45 9.70 + 108. D(C 9,C 8,C 7,C 6) -113.02 -0.000040 0.49 -112.53 + 109. D(H 25,C 9,C 8,H 23) 0.14 -0.000001 -0.01 0.13 + 110. D(H 25,C 9,C 8,C 7) 179.54 0.000002 -0.04 179.49 + 111. D(H 24,C 9,C 8,H 23) 179.87 0.000002 -0.02 179.85 + 112. D(H 24,C 9,C 8,C 7) -0.72 0.000005 -0.06 -0.78 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.786 %) +Internal coordinates : 0.000 s ( 0.760 %) +B/P matrices and projection : 0.002 s (40.749 %) +Hessian update/contruction : 0.000 s (10.954 %) +Making the step : 0.001 s (29.874 %) +Converting the step to Cartesian: 0.000 s ( 2.804 %) +Storing new data : 0.000 s ( 0.917 %) +Checking convergence : 0.000 s ( 1.127 %) +Final printing : 0.000 s (12.002 %) +Total time : 0.004 s + +Time for energy+gradient : 9.993 s +Time for complete geometry iter : 10.612 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 9 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.153527 2.069131 -0.281479 + C -2.012187 0.911527 0.386659 + C -1.178128 -0.268984 -0.063998 + C -2.104571 -1.417910 -0.411571 + C -2.134907 -2.636254 0.156333 + C -0.102625 -0.624841 0.979356 + C 0.864517 0.517627 1.319718 + C 1.661102 1.095713 0.130947 + C 2.462843 0.076751 -0.629832 + C 3.805599 0.019237 -0.670213 + H -2.786752 2.884308 0.102480 + H -1.641488 2.244953 -1.243124 + H -2.547140 0.767633 1.344436 + H -0.676332 0.029286 -1.013829 + H -2.832158 -1.185195 -1.210248 + H -1.443627 -2.931533 0.961159 + H -2.861341 -3.395278 -0.173171 + H 0.464829 -1.509432 0.618618 + H -0.607822 -0.950811 1.914837 + H 0.298358 1.348724 1.792677 + H 1.583212 0.153573 2.084805 + H 2.337381 1.891962 0.507657 + H 0.952424 1.599195 -0.565055 + H 1.888435 -0.686071 -1.188263 + H 4.428227 0.755928 -0.133815 + H 4.335679 -0.759237 -1.241290 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.069575 3.910092 -0.531919 + 1 C 6.0000 0 12.011 -3.802483 1.722536 0.730679 + 2 C 6.0000 0 12.011 -2.226338 -0.508306 -0.120939 + 3 C 6.0000 0 12.011 -3.977063 -2.679462 -0.777756 + 4 C 6.0000 0 12.011 -4.034389 -4.981797 0.295427 + 5 C 6.0000 0 12.011 -0.193933 -1.180779 1.850714 + 6 C 6.0000 0 12.011 1.633701 0.978173 2.493907 + 7 C 6.0000 0 12.011 3.139029 2.070597 0.247453 + 8 C 6.0000 0 12.011 4.654098 0.145038 -1.190209 + 9 C 6.0000 0 12.011 7.191540 0.036352 -1.266519 + 10 H 1.0000 0 1.008 -5.266198 5.450552 0.193658 + 11 H 1.0000 0 1.008 -3.101962 4.242347 -2.349165 + 12 H 1.0000 0 1.008 -4.813397 1.450615 2.540615 + 13 H 1.0000 0 1.008 -1.278083 0.055342 -1.915859 + 14 H 1.0000 0 1.008 -5.352003 -2.239694 -2.287038 + 15 H 1.0000 0 1.008 -2.728060 -5.539795 1.816328 + 16 H 1.0000 0 1.008 -5.407150 -6.416146 -0.327246 + 17 H 1.0000 0 1.008 0.878399 -2.852414 1.169018 + 18 H 1.0000 0 1.008 -1.148616 -1.796773 3.618517 + 19 H 1.0000 0 1.008 0.563816 2.548719 3.387668 + 20 H 1.0000 0 1.008 2.991838 0.290210 3.939710 + 21 H 1.0000 0 1.008 4.417011 3.575291 0.959332 + 22 H 1.0000 0 1.008 1.799821 3.022040 -1.067800 + 23 H 1.0000 0 1.008 3.568624 -1.296487 -2.245491 + 24 H 1.0000 0 1.008 8.368135 1.428497 -0.252874 + 25 H 1.0000 0 1.008 8.193247 -1.434750 -2.345699 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.344036417311 0.00000000 0.00000000 + C 2 1 0 1.514051888113 125.55718435 0.00000000 + C 3 2 1 1.516290295863 108.81074966 248.12587890 + C 4 3 2 1.344542996893 127.12579724 240.31590492 + C 3 2 1 1.540106282398 111.29742709 121.67434124 + C 6 3 2 1.535071509243 114.72179773 302.21056592 + C 7 6 3 1.543343741055 115.66890804 301.60753796 + C 8 7 6 1.503280927025 114.27976458 303.94569496 + C 9 8 7 1.344594269939 125.22509757 247.46536333 + H 1 2 3 1.101322757009 121.64549424 179.37430830 + H 1 2 3 1.103566111832 121.44046226 359.55369501 + H 2 1 3 1.106443121275 119.43834290 180.91350661 + H 3 2 1 1.114872984018 107.03366178 2.73447460 + H 4 3 2 1.105180738636 114.10089496 59.12496537 + H 5 4 3 1.101272860473 122.51201035 359.16991520 + H 5 4 3 1.101089481497 120.87221829 179.48471689 + H 6 3 2 1.111142154007 108.70180585 178.55488308 + H 6 3 2 1.112027392783 108.68592494 63.88686701 + H 7 6 3 1.111282025712 109.26797049 63.82366252 + H 7 6 3 1.111042245035 108.44313860 179.35257709 + H 8 7 6 1.110530399224 108.75942838 181.33764029 + H 8 7 6 1.113614722308 108.80160239 66.32295113 + H 9 8 7 1.106203992465 116.48476789 66.84327715 + H 10 9 8 1.103676351922 121.34708060 359.22107476 + H 10 9 8 1.101424260036 121.76348283 179.49490959 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.539860742735 0.00000000 0.00000000 + C 2 1 0 2.861143421079 125.55718435 0.00000000 + C 3 2 1 2.865373398704 108.81074966 248.12587890 + C 4 3 2 2.540818039409 127.12579724 240.31590492 + C 3 2 1 2.910379090864 111.29742709 121.67434124 + C 6 3 2 2.900864748454 114.72179773 302.21056592 + C 7 6 3 2.916497001095 115.66890804 301.60753796 + C 8 7 6 2.840789254424 114.27976458 303.94569496 + C 9 8 7 2.540914931424 125.22509757 247.46536333 + H 1 2 3 2.081198395801 121.64549424 179.37430830 + H 1 2 3 2.085437722038 121.44046226 359.55369501 + H 2 1 3 2.090874481972 119.43834290 180.91350661 + H 3 2 1 2.106804613901 107.03366178 2.73447460 + H 4 3 2 2.088488924507 114.10089496 59.12496537 + H 5 4 3 2.081104105014 122.51201035 359.16991520 + H 5 4 3 2.080757568970 120.87221829 179.48471689 + H 6 3 2 2.099754366928 108.70180585 178.55488308 + H 6 3 2 2.101427225778 108.68592494 63.88686701 + H 7 6 3 2.100018686145 109.26797049 63.82366252 + H 7 6 3 2.099565566332 108.44313860 179.35257709 + H 8 7 6 2.098598317927 108.75942838 181.33764029 + H 8 7 6 2.104426843865 108.80160239 66.32295113 + H 9 8 7 2.090422594009 116.48476789 66.84327715 + H 10 9 8 2.085646045617 121.34708060 359.22107476 + H 10 9 8 2.081390208725 121.76348283 179.49490959 + + + + ************************************************************ + * 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 ... 26 +Number of basis functions ... 220 +Number of shells ... 108 +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 ... 666 + # of shells in Aux-J ... 230 + 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 = 108 + => 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 ... 5886 +Shell pairs after pre-screening ... 5275 +Total number of primitive shell pairs ... 20278 +Primitive shell pairs kept ... 12931 + la=0 lb=0: 1789 shell pairs + la=1 lb=0: 2004 shell pairs + la=1 lb=1: 585 shell pairs + la=2 lb=0: 544 shell pairs + la=2 lb=1: 306 shell pairs + la=2 lb=2: 47 shell pairs + +Checking whether 4 symmetric matrices of dimension 220 fit in memory +:Max Core in MB = 4096.00 + MB in use = 10.33 + MB left = 4085.67 + MB needed = 0.74 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 503.110465028276 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.009e-03 +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 ... 111139 +Total number of batches ... 1749 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4275 +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: 29.0 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 0.7 sec +Maximum memory used throughout the entire GUESS-calculation: 13.3 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 -389.7951205096749732 0.00e+00 1.70e-04 2.27e-03 2.98e-04 0.6 + *** Restarting incremental Fock matrix formation *** + 2 -389.7951497473594031 -2.92e-05 9.74e-05 9.13e-04 2.93e-04 0.3 + 3 -389.7951531545751891 -3.41e-06 2.11e-05 1.56e-04 3.69e-05 0.2 + 4 -389.7951530021584290 1.52e-07 1.40e-05 1.32e-04 9.92e-05 0.2 + 5 -389.7951531912996757 -1.89e-07 6.42e-06 6.65e-05 8.82e-06 0.6 + 6 -389.7951531874245461 3.88e-09 3.31e-06 3.16e-05 1.30e-05 0.9 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.79515319904141 Eh -10606.86536 eV + +Components: +Nuclear Repulsion : 503.11046502827588 Eh 13690.33176 eV +Electronic Energy : -892.90561822731729 Eh -24297.19712 eV +One Electron Energy: -1521.50608067212170 Eh -41402.28531 eV +Two Electron Energy: 628.60046244480441 Eh 17105.08819 eV + +Virial components: +Potential Energy : -774.71933368739826 Eh -21081.18482 eV +Kinetic Energy : 384.92418048835685 Eh 10474.31946 eV +Virial Ratio : 2.01265436924359 + +DFT components: +N(Alpha) : 37.999958692714 electrons +N(Beta) : 37.999958692714 electrons +N(Total) : 75.999917385428 electrons +E(X) : -56.958754623290 Eh +E(C) : -2.470611330805 Eh +E(XC) : -59.429365954095 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -3.8751e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.1606e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.3055e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.3128e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.3034e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.3574e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 4 sec +Finished LeanSCF after 4.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 14.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.024461714 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.819614912886 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.4 sec) +XC gradient ... done ( 1.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000405993 0.000533405 -0.000156154 + 2 C : -0.000432920 0.000300437 0.000029458 + 3 C : -0.000251257 -0.000086363 -0.000078513 + 4 C : -0.000304899 -0.000357296 -0.000186887 + 5 C : -0.000219767 -0.000510017 -0.000028877 + 6 C : 0.000050893 -0.000227381 0.000316464 + 7 C : 0.000235082 0.000113255 0.000425903 + 8 C : 0.000355256 0.000268843 0.000002737 + 9 C : 0.000428549 -0.000002913 -0.000233487 + 10 C : 0.000427921 -0.000056065 -0.000176707 + 11 H : -0.000060770 0.000091065 -0.000008874 + 12 H : -0.000094623 0.000134151 -0.000068658 + 13 H : -0.000119866 0.000090753 0.000046985 + 14 H : -0.000094955 -0.000013884 -0.000067241 + 15 H : -0.000077949 -0.000088673 -0.000068050 + 16 H : -0.000056610 -0.000133870 0.000008463 + 17 H : -0.000044738 -0.000082950 -0.000009706 + 18 H : 0.000028116 -0.000084929 0.000063473 + 19 H : 0.000017911 -0.000044307 0.000117874 + 20 H : 0.000071592 0.000046894 0.000124003 + 21 H : 0.000039936 0.000010794 0.000124323 + 22 H : 0.000069656 0.000069823 0.000010791 + 23 H : 0.000129074 0.000090806 -0.000033458 + 24 H : 0.000152264 -0.000026068 -0.000099167 + 25 H : 0.000090526 -0.000009986 -0.000025893 + 26 H : 0.000067572 -0.000025524 -0.000028802 + +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 ... 0.0016539623 +RMS gradient ... 0.0001872744 +MAX gradient ... 0.0005334052 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000049924 -0.000033269 -0.000053433 + 2 C : -0.000039564 -0.000084583 0.000168805 + 3 C : 0.000117372 0.000018900 -0.000028695 + 4 C : -0.000115786 0.000118531 -0.000129358 + 5 C : 0.000063190 0.000040072 0.000021001 + 6 C : -0.000053661 0.000013265 -0.000022319 + 7 C : 0.000156357 -0.000114606 -0.000158499 + 8 C : -0.000027995 0.000050350 0.000076533 + 9 C : -0.000081742 -0.000080528 -0.000037458 + 10 C : -0.000123098 0.000081377 0.000026329 + 11 H : -0.000000542 0.000016841 -0.000001516 + 12 H : -0.000012314 0.000057417 0.000000076 + 13 H : -0.000018143 0.000053842 -0.000000761 + 14 H : -0.000002237 -0.000023164 -0.000004866 + 15 H : -0.000018564 -0.000031373 0.000006057 + 16 H : -0.000027165 -0.000048068 0.000012299 + 17 H : -0.000003255 -0.000032224 0.000016672 + 18 H : 0.000024552 -0.000004156 0.000026483 + 19 H : -0.000022165 0.000012513 -0.000007833 + 20 H : 0.000001312 0.000002873 0.000034777 + 21 H : -0.000040125 0.000056078 0.000069596 + 22 H : -0.000029684 -0.000001200 0.000031214 + 23 H : 0.000023690 0.000010635 -0.000021160 + 24 H : 0.000024180 -0.000029973 0.000003863 + 25 H : 0.000093945 -0.000049379 -0.000032401 + 26 H : 0.000061518 -0.000000173 0.000004594 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0002023363 0.0000043718 -0.0006965955 + +Norm of the Cartesian gradient ... 0.0005178728 +RMS gradient ... 0.0000586375 +MAX gradient ... 0.0001688052 + +------- +TIMINGS +------- + +Total SCF gradient time .... 2.144 sec + +Densities .... 0.002 sec ( 0.1%) +One electron gradient .... 0.146 sec ( 6.8%) +RI-J Coulomb gradient .... 0.413 sec ( 19.3%) +XC gradient .... 1.518 sec ( 70.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.0 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 .... 26 +Number of internal coordinates .... 112 +Current Energy .... -389.819614913 Eh +Current gradient norm .... 0.000517873 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 .... 0.999881942 +Lowest eigenvalues of augmented Hessian: + -0.000001453 0.002845281 0.011154303 0.012557762 0.013653585 +Length of the computed step .... 0.015367421 +The final length of the internal step .... 0.015367421 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0014520848 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0037465760 RMS(Int)= 0.0014520073 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000727 +Previously predicted energy change .... -0.000001281 +Actually observed energy change .... -0.000001809 +Ratio of predicted to observed change .... 1.412436687 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000018088 0.0000050000 YES + RMS gradient 0.0000361846 0.0001000000 YES + MAX gradient 0.0001151010 0.0003000000 YES + RMS step 0.0014520848 0.0020000000 YES + MAX step 0.0068628761 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0003 Max(Angles) 0.04 + Max(Dihed) 0.39 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3440 0.000052 -0.0000 1.3440 + 2. B(C 2,C 1) 1.5141 0.000041 0.0000 1.5141 + 3. B(C 3,C 2) 1.5163 0.000044 0.0001 1.5164 + 4. B(C 4,C 3) 1.3445 0.000072 0.0000 1.3446 + 5. B(C 5,C 2) 1.5401 -0.000003 0.0001 1.5402 + 6. B(C 6,C 5) 1.5351 0.000008 0.0001 1.5351 + 7. B(C 7,C 6) 1.5433 -0.000066 0.0003 1.5436 + 8. B(C 8,C 7) 1.5033 0.000039 0.0000 1.5033 + 9. B(C 9,C 8) 1.3446 0.000030 0.0000 1.3446 + 10. B(H 10,C 0) 1.1013 0.000010 -0.0000 1.1013 + 11. B(H 11,C 0) 1.1036 0.000003 0.0000 1.1036 + 12. B(H 12,C 1) 1.1064 0.000001 0.0000 1.1065 + 13. B(H 13,C 2) 1.1149 -0.000004 -0.0000 1.1149 + 14. B(H 14,C 3) 1.1052 -0.000003 0.0000 1.1052 + 15. B(H 15,C 4) 1.1013 0.000011 0.0000 1.1013 + 16. B(H 16,C 4) 1.1011 0.000018 -0.0000 1.1011 + 17. B(H 17,C 5) 1.1111 0.000007 -0.0000 1.1111 + 18. B(H 18,C 5) 1.1120 -0.000000 -0.0000 1.1120 + 19. B(H 19,C 6) 1.1113 0.000019 -0.0001 1.1112 + 20. B(H 20,C 6) 1.1110 0.000001 0.0000 1.1110 + 21. B(H 21,C 7) 1.1105 -0.000008 0.0000 1.1105 + 22. B(H 22,C 7) 1.1136 0.000007 -0.0001 1.1136 + 23. B(H 23,C 8) 1.1062 0.000003 0.0000 1.1062 + 24. B(H 24,C 9) 1.1037 0.000009 -0.0000 1.1037 + 25. B(H 25,C 9) 1.1014 0.000023 -0.0000 1.1014 + 26. A(H 10,C 0,H 11) 116.91 -0.000045 0.01 116.93 + 27. A(C 1,C 0,H 11) 121.44 0.000069 -0.02 121.42 + 28. A(C 1,C 0,H 10) 121.65 -0.000025 0.00 121.65 + 29. A(C 0,C 1,H 12) 119.44 -0.000025 0.00 119.44 + 30. A(C 0,C 1,C 2) 125.56 -0.000064 0.02 125.57 + 31. A(C 2,C 1,H 12) 115.00 0.000089 -0.02 114.98 + 32. A(C 1,C 2,H 13) 107.03 0.000034 -0.01 107.02 + 33. A(C 1,C 2,C 3) 108.81 -0.000011 -0.01 108.80 + 34. A(C 3,C 2,C 5) 114.01 0.000037 -0.01 114.00 + 35. A(C 5,C 2,H 13) 108.95 0.000008 0.00 108.95 + 36. A(C 1,C 2,C 5) 111.30 -0.000047 0.02 111.32 + 37. A(C 3,C 2,H 13) 106.41 -0.000019 0.01 106.42 + 38. A(C 2,C 3,C 4) 127.13 -0.000112 0.02 127.14 + 39. A(C 4,C 3,H 14) 118.76 0.000012 0.00 118.76 + 40. A(C 2,C 3,H 14) 114.10 0.000100 -0.02 114.08 + 41. A(H 15,C 4,H 16) 116.62 -0.000066 0.02 116.63 + 42. A(C 3,C 4,H 16) 120.87 0.000017 -0.00 120.87 + 43. A(C 3,C 4,H 15) 122.51 0.000048 -0.01 122.50 + 44. A(H 17,C 5,H 18) 105.77 0.000010 0.02 105.79 + 45. A(C 6,C 5,H 18) 108.53 0.000003 0.00 108.54 + 46. A(C 2,C 5,H 18) 108.69 -0.000019 0.01 108.70 + 47. A(C 6,C 5,H 17) 110.04 -0.000018 -0.01 110.03 + 48. A(C 2,C 5,C 6) 114.72 -0.000031 -0.00 114.72 + 49. A(C 2,C 5,H 17) 108.70 0.000057 -0.02 108.69 + 50. A(C 5,C 6,H 20) 108.44 0.000008 -0.02 108.42 + 51. A(C 7,C 6,H 19) 108.10 -0.000002 0.02 108.12 + 52. A(C 5,C 6,H 19) 109.27 -0.000048 0.02 109.29 + 53. A(C 5,C 6,C 7) 115.67 0.000035 -0.02 115.65 + 54. A(H 19,C 6,H 20) 106.35 -0.000084 0.04 106.39 + 55. A(C 7,C 6,H 20) 108.62 0.000081 -0.04 108.58 + 56. A(H 21,C 7,H 22) 105.98 -0.000006 0.01 105.99 + 57. A(C 8,C 7,H 22) 109.24 -0.000024 0.02 109.26 + 58. A(C 6,C 7,H 22) 108.80 0.000028 -0.00 108.80 + 59. A(C 8,C 7,H 21) 109.44 0.000032 -0.02 109.42 + 60. A(C 6,C 7,H 21) 108.76 -0.000020 -0.00 108.76 + 61. A(C 6,C 7,C 8) 114.28 -0.000009 -0.00 114.28 + 62. A(C 9,C 8,H 23) 118.29 -0.000017 0.01 118.30 + 63. A(C 7,C 8,H 23) 116.48 0.000050 -0.00 116.48 + 64. A(C 7,C 8,C 9) 125.23 -0.000032 -0.01 125.22 + 65. A(H 24,C 9,H 25) 116.89 -0.000115 0.04 116.92 + 66. A(C 8,C 9,H 25) 121.76 0.000009 -0.01 121.75 + 67. A(C 8,C 9,H 24) 121.35 0.000106 -0.03 121.32 + 68. D(C 2,C 1,C 0,H 10) 179.37 -0.000004 0.00 179.38 + 69. D(H 12,C 1,C 0,H 11) -179.53 -0.000003 0.01 -179.53 + 70. D(H 12,C 1,C 0,H 10) 0.29 -0.000002 0.00 0.29 + 71. D(C 2,C 1,C 0,H 11) -0.45 -0.000006 0.01 -0.44 + 72. D(C 3,C 2,C 1,H 12) 67.25 0.000003 -0.01 67.24 + 73. D(C 5,C 2,C 1,C 0) 121.67 -0.000000 0.00 121.68 + 74. D(C 3,C 2,C 1,C 0) -111.87 0.000006 -0.01 -111.88 + 75. D(H 13,C 2,C 1,C 0) 2.73 -0.000004 -0.00 2.73 + 76. D(C 5,C 2,C 1,H 12) -59.20 -0.000004 0.00 -59.20 + 77. D(H 14,C 3,C 2,C 5) -176.00 -0.000022 0.05 -175.95 + 78. D(H 14,C 3,C 2,C 1) 59.12 0.000022 0.05 59.17 + 79. D(C 4,C 3,C 2,H 13) 125.30 -0.000004 0.09 125.39 + 80. D(C 4,C 3,C 2,C 5) 5.19 -0.000023 0.08 5.27 + 81. D(C 4,C 3,C 2,C 1) -119.68 0.000020 0.08 -119.61 + 82. D(H 15,C 4,C 3,C 2) -0.83 0.000009 -0.05 -0.88 + 83. D(H 16,C 4,C 3,H 14) 0.72 -0.000001 -0.00 0.72 + 84. D(H 16,C 4,C 3,C 2) 179.48 0.000002 -0.03 179.45 + 85. D(H 15,C 4,C 3,H 14) -179.59 0.000006 -0.02 -179.61 + 86. D(H 17,C 5,C 2,H 13) -63.66 0.000003 0.05 -63.61 + 87. D(H 17,C 5,C 2,C 3) 55.02 0.000008 0.06 55.07 + 88. D(H 17,C 5,C 2,C 1) 178.55 -0.000015 0.05 178.60 + 89. D(C 6,C 5,C 2,H 13) 60.00 0.000002 0.02 60.02 + 90. D(C 6,C 5,C 2,C 3) 178.67 0.000008 0.03 178.70 + 91. D(C 6,C 5,C 2,C 1) -57.79 -0.000016 0.02 -57.77 + 92. D(H 19,C 6,C 5,H 18) -57.94 0.000006 0.02 -57.92 + 93. D(H 19,C 6,C 5,H 17) -173.24 0.000003 -0.00 -173.24 + 94. D(H 19,C 6,C 5,C 2) 63.82 -0.000036 0.03 63.85 + 95. D(C 7,C 6,C 5,H 18) 179.85 0.000022 -0.01 179.83 + 96. D(C 7,C 6,C 5,H 17) 64.54 0.000018 -0.04 64.51 + 97. D(C 7,C 6,C 5,C 2) -58.39 -0.000021 -0.00 -58.40 + 98. D(C 8,C 7,C 6,C 5) -56.05 -0.000041 0.07 -55.98 + 99. D(H 21,C 7,C 6,H 20) -56.50 0.000037 0.03 -56.47 + 100. D(H 21,C 7,C 6,H 19) 58.50 -0.000020 0.07 58.57 + 101. D(H 21,C 7,C 6,C 5) -178.66 -0.000060 0.10 -178.56 + 102. D(C 8,C 7,C 6,H 20) 66.11 0.000057 0.00 66.11 + 103. D(C 8,C 7,C 6,H 19) -178.89 -0.000001 0.04 -178.85 + 104. D(H 23,C 8,C 7,H 21) -170.92 -0.000025 0.35 -170.57 + 105. D(H 23,C 8,C 7,C 6) 66.84 -0.000016 0.37 67.21 + 106. D(C 9,C 8,C 7,H 22) 125.33 -0.000027 0.38 125.71 + 107. D(C 9,C 8,C 7,H 21) 9.70 -0.000024 0.37 10.07 + 108. D(C 9,C 8,C 7,C 6) -112.53 -0.000015 0.39 -112.14 + 109. D(H 25,C 9,C 8,H 23) 0.13 -0.000001 -0.00 0.12 + 110. D(H 25,C 9,C 8,C 7) 179.49 -0.000002 -0.03 179.47 + 111. D(H 24,C 9,C 8,H 23) 179.85 -0.000002 -0.01 179.85 + 112. D(H 24,C 9,C 8,C 7) -0.78 -0.000002 -0.03 -0.81 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.801 %) +Internal coordinates : 0.000 s ( 0.925 %) +B/P matrices and projection : 0.001 s (38.748 %) +Hessian update/contruction : 0.000 s (10.419 %) +Making the step : 0.001 s (31.289 %) +Converting the step to Cartesian: 0.000 s ( 2.713 %) +Storing new data : 0.000 s ( 1.079 %) +Checking convergence : 0.000 s ( 1.017 %) +Final printing : 0.000 s (12.978 %) +Total time : 0.003 s + +Time for energy+gradient : 9.455 s +Time for complete geometry iter : 10.185 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 10 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.154511 2.068703 -0.281449 + C -2.012182 0.911105 0.386464 + C -1.177482 -0.268959 -0.064238 + C -2.103588 -1.418435 -0.411348 + C -2.134482 -2.636356 0.157465 + C -0.101459 -0.624516 0.978774 + C 0.864967 0.518586 1.319281 + C 1.660821 1.097410 0.130041 + C 2.461593 0.078669 -0.632134 + C 3.804302 0.016327 -0.667588 + H -2.788170 2.883414 0.102744 + H -1.642769 2.244705 -1.243239 + H -2.546816 0.766640 1.344361 + H -0.676132 0.029701 -1.014161 + H -2.830848 -1.186089 -1.210467 + H -1.443215 -2.931100 0.962517 + H -2.861101 -3.395314 -0.171730 + H 0.466656 -1.508281 0.617076 + H -0.606031 -0.951333 1.914269 + H 0.298837 1.349115 1.793124 + H 1.584785 0.154033 2.083080 + H 2.338047 1.892810 0.506893 + H 0.951749 1.601957 -0.564705 + H 1.886353 -0.679764 -1.195706 + H 4.427139 0.748915 -0.125850 + H 4.333541 -0.761944 -1.239681 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.071436 3.909282 -0.531861 + 1 C 6.0000 0 12.011 -3.802472 1.721739 0.730311 + 2 C 6.0000 0 12.011 -2.225119 -0.508259 -0.121393 + 3 C 6.0000 0 12.011 -3.975206 -2.680454 -0.777336 + 4 C 6.0000 0 12.011 -4.033587 -4.981991 0.297567 + 5 C 6.0000 0 12.011 -0.191730 -1.180164 1.849615 + 6 C 6.0000 0 12.011 1.634551 0.979985 2.493079 + 7 C 6.0000 0 12.011 3.138496 2.073804 0.245742 + 8 C 6.0000 0 12.011 4.651737 0.148662 -1.194560 + 9 C 6.0000 0 12.011 7.189089 0.030853 -1.261558 + 10 H 1.0000 0 1.008 -5.268878 5.448864 0.194158 + 11 H 1.0000 0 1.008 -3.104384 4.241877 -2.349382 + 12 H 1.0000 0 1.008 -4.812784 1.448740 2.540473 + 13 H 1.0000 0 1.008 -1.277704 0.056127 -1.916486 + 14 H 1.0000 0 1.008 -5.349527 -2.241383 -2.287452 + 15 H 1.0000 0 1.008 -2.727281 -5.538976 1.818893 + 16 H 1.0000 0 1.008 -5.406698 -6.416214 -0.324523 + 17 H 1.0000 0 1.008 0.881851 -2.850238 1.166104 + 18 H 1.0000 0 1.008 -1.145232 -1.797758 3.617445 + 19 H 1.0000 0 1.008 0.564720 2.549458 3.388514 + 20 H 1.0000 0 1.008 2.994809 0.291080 3.936450 + 21 H 1.0000 0 1.008 4.418269 3.576893 0.957888 + 22 H 1.0000 0 1.008 1.798545 3.027260 -1.067138 + 23 H 1.0000 0 1.008 3.564691 -1.284568 -2.259558 + 24 H 1.0000 0 1.008 8.366080 1.415244 -0.237823 + 25 H 1.0000 0 1.008 8.189205 -1.439865 -2.342658 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.344022936376 0.00000000 0.00000000 + C 2 1 0 1.514070008055 125.57314712 0.00000000 + C 3 2 1 1.516394435742 108.79947515 248.11647994 + C 4 3 2 1.344557545533 127.14484595 240.39288938 + C 3 2 1 1.540169240963 111.31511761 121.67574563 + C 6 3 2 1.535123846905 114.71674961 302.22985344 + C 7 6 3 1.543603358846 115.65269158 301.60421376 + C 8 7 6 1.503323478797 114.27565720 304.01716230 + C 9 8 7 1.344622662587 125.21853973 247.85862017 + H 1 2 3 1.101309336060 121.64970101 179.37700327 + H 1 2 3 1.103583898215 121.42317445 359.56030420 + H 2 1 3 1.106467035641 119.43973245 180.91440519 + H 3 2 1 1.114855501923 107.02328884 2.73120377 + H 4 3 2 1.105207055177 114.08098079 59.17408845 + H 5 4 3 1.101286607680 122.49726514 359.11975810 + H 5 4 3 1.101073238542 120.86722408 179.45129488 + H 6 3 2 1.111135130923 108.68588296 178.60204679 + H 6 3 2 1.112003913340 108.69641207 63.91345875 + H 7 6 3 1.111220035297 109.29260429 63.85096776 + H 7 6 3 1.111046879389 108.42262132 179.42626599 + H 8 7 6 1.110546843347 108.75627164 181.43959652 + H 8 7 6 1.113563293980 108.80013944 66.41855165 + H 9 8 7 1.106225336605 116.48142567 67.21289696 + H 10 9 8 1.103671663060 121.31958583 359.18918741 + H 10 9 8 1.101403262277 121.75486595 179.46848315 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.539835267460 0.00000000 0.00000000 + C 2 1 0 2.861177662807 125.57314712 0.00000000 + C 3 2 1 2.865570194555 108.79947515 248.11647994 + C 4 3 2 2.540845532355 127.14484595 240.39288938 + C 3 2 1 2.910498065309 111.31511761 121.67574563 + C 6 3 2 2.900963652301 114.71674961 302.22985344 + C 7 6 3 2.916987607620 115.65269158 301.60421376 + C 8 7 6 2.840869665621 114.27565720 304.01716230 + C 9 8 7 2.540968585754 125.21853973 247.85862017 + H 1 2 3 2.081173033884 121.64970101 179.37700327 + H 1 2 3 2.085471333431 121.42317445 359.56030420 + H 2 1 3 2.090919673574 119.43973245 180.91440519 + H 3 2 1 2.106771577530 107.02328884 2.73120377 + H 4 3 2 2.088538655563 114.08098079 59.17408845 + H 5 4 3 2.081130083470 122.49726514 359.11975810 + H 5 4 3 2.080726874235 120.86722408 179.45129488 + H 6 3 2 2.099741095223 108.68588296 178.60204679 + H 6 3 2 2.101382856062 108.69641207 63.91345875 + H 7 6 3 2.099901541238 109.29260429 63.85096776 + H 7 6 3 2.099574323993 108.42262132 179.42626599 + H 8 7 6 2.098629392817 108.75627164 181.43959652 + H 8 7 6 2.104329658410 108.80013944 66.41855165 + H 9 8 7 2.090462928589 116.48142567 67.21289696 + H 10 9 8 2.085637184952 121.31958583 359.18918741 + H 10 9 8 2.081350528710 121.75486595 179.46848315 + + + + ************************************************************ + * 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 ... 26 +Number of basis functions ... 220 +Number of shells ... 108 +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 ... 666 + # of shells in Aux-J ... 230 + 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 = 108 + => 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 ... 5886 +Shell pairs after pre-screening ... 5277 +Total number of primitive shell pairs ... 20278 +Primitive shell pairs kept ... 12930 + la=0 lb=0: 1789 shell pairs + la=1 lb=0: 2005 shell pairs + la=1 lb=1: 586 shell pairs + la=2 lb=0: 544 shell pairs + la=2 lb=1: 306 shell pairs + la=2 lb=2: 47 shell pairs + +Checking whether 4 symmetric matrices of dimension 220 fit in memory +:Max Core in MB = 4096.00 + MB in use = 10.33 + MB left = 4085.67 + MB needed = 0.74 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 503.125436048943 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.009e-03 +Time for diagonalization ... 0.005 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 ... 0.008 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 ... 111140 +Total number of batches ... 1749 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4275 +Grids setup in 0.7 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.9 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 29.0 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 0.7 sec +Maximum memory used throughout the entire GUESS-calculation: 13.3 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 -389.7951295277898680 0.00e+00 1.41e-04 1.73e-03 2.44e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 2 -389.7951495152882444 -2.00e-05 8.00e-05 7.16e-04 2.40e-04 0.2 + 3 -389.7951518252342566 -2.31e-06 1.95e-05 1.62e-04 4.74e-05 0.1 + 4 -389.7951516684768194 1.57e-07 1.37e-05 1.20e-04 1.31e-04 0.1 + 5 -389.7951518552049492 -1.87e-07 4.39e-06 5.37e-05 7.01e-06 0.2 + 6 -389.7951518523099139 2.90e-09 2.05e-06 1.88e-05 5.07e-06 0.5 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.79515186100900 Eh -10606.86532 eV + +Components: +Nuclear Repulsion : 503.12543604894302 Eh 13690.73914 eV +Electronic Energy : -892.92058790995202 Eh -24297.60446 eV +One Electron Energy: -1521.53638397730310 Eh -41403.10990 eV +Two Electron Energy: 628.61579606735108 Eh 17105.50544 eV + +Virial components: +Potential Energy : -774.71851585331342 Eh -21081.16256 eV +Kinetic Energy : 384.92336399230436 Eh 10474.29724 eV +Virial Ratio : 2.01265651380102 + +DFT components: +N(Alpha) : 37.999958881218 electrons +N(Beta) : 37.999958881218 electrons +N(Total) : 75.999917762435 electrons +E(X) : -56.958559320117 Eh +E(C) : -2.470590665052 Eh +E(XC) : -59.429149985169 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -2.8950e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.8808e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.0513e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.7443e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 5.0702e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 7.5926e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 14.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.024463966 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.819615827233 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) +XC gradient ... done ( 1.7 sec) +Dispersion correction ... done ( 0.1 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000406334 0.000533211 -0.000156021 + 2 C : -0.000433157 0.000300274 0.000029485 + 3 C : -0.000251297 -0.000086542 -0.000078430 + 4 C : -0.000304787 -0.000357473 -0.000186737 + 5 C : -0.000219749 -0.000510086 -0.000028590 + 6 C : 0.000050889 -0.000227437 0.000316527 + 7 C : 0.000234995 0.000113517 0.000425972 + 8 C : 0.000355244 0.000269329 0.000002544 + 9 C : 0.000428529 -0.000002376 -0.000234123 + 10 C : 0.000428654 -0.000056577 -0.000176529 + 11 H : -0.000060811 0.000091015 -0.000008847 + 12 H : -0.000094729 0.000134105 -0.000068602 + 13 H : -0.000119891 0.000090720 0.000046987 + 14 H : -0.000094930 -0.000013923 -0.000067181 + 15 H : -0.000077920 -0.000088728 -0.000068040 + 16 H : -0.000056585 -0.000133875 0.000008538 + 17 H : -0.000044731 -0.000082953 -0.000009653 + 18 H : 0.000028103 -0.000084901 0.000063444 + 19 H : 0.000017976 -0.000044368 0.000117854 + 20 H : 0.000071570 0.000046975 0.000124083 + 21 H : 0.000039788 0.000010851 0.000124313 + 22 H : 0.000069587 0.000069906 0.000010702 + 23 H : 0.000129025 0.000091047 -0.000033486 + 24 H : 0.000152137 -0.000025879 -0.000099596 + 25 H : 0.000090765 -0.000010160 -0.000025830 + 26 H : 0.000067663 -0.000025672 -0.000028784 + +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 ... 0.0016544584 +RMS gradient ... 0.0001873305 +MAX gradient ... 0.0005332111 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000013307 -0.000000729 -0.000012949 + 2 C : -0.000027511 -0.000038583 0.000075171 + 3 C : 0.000133519 0.000075647 -0.000039384 + 4 C : -0.000086360 0.000045200 -0.000084519 + 5 C : 0.000002832 -0.000018599 0.000029369 + 6 C : -0.000036325 -0.000087893 0.000028473 + 7 C : 0.000021600 -0.000005432 -0.000024215 + 8 C : -0.000007053 0.000026759 0.000008623 + 9 C : -0.000032369 -0.000057159 -0.000038271 + 10 C : -0.000029989 0.000051271 0.000027049 + 11 H : 0.000000462 0.000014616 0.000002620 + 12 H : -0.000000167 0.000032933 -0.000008546 + 13 H : -0.000017164 0.000035902 0.000004838 + 14 H : -0.000010570 0.000000768 0.000005832 + 15 H : -0.000012502 -0.000013260 -0.000008433 + 16 H : -0.000001423 -0.000030798 0.000006378 + 17 H : -0.000011213 -0.000015467 0.000012000 + 18 H : 0.000024646 0.000007458 0.000001687 + 19 H : -0.000014469 0.000018809 -0.000009172 + 20 H : 0.000007314 -0.000012341 0.000019074 + 21 H : -0.000007661 0.000017496 0.000025918 + 22 H : -0.000000593 -0.000004202 0.000003835 + 23 H : 0.000013706 0.000012700 0.000000817 + 24 H : -0.000000864 -0.000017772 -0.000007113 + 25 H : 0.000050946 -0.000027596 -0.000014551 + 26 H : 0.000027901 -0.000009729 -0.000004533 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0001991157 0.0000232135 -0.0007089030 + +Norm of the Cartesian gradient ... 0.0002935767 +RMS gradient ... 0.0000332410 +MAX gradient ... 0.0001335193 + +------- +TIMINGS +------- + +Total SCF gradient time .... 2.191 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.109 sec ( 5.0%) +RI-J Coulomb gradient .... 0.273 sec ( 12.5%) +XC gradient .... 1.663 sec ( 75.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.0 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 .... 26 +Number of internal coordinates .... 112 +Current Energy .... -389.819615827 Eh +Current gradient norm .... 0.000293577 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 .... 0.999986187 +Lowest eigenvalues of augmented Hessian: + -0.000000323 0.002636204 0.011227504 0.012590425 0.013543707 +Length of the computed step .... 0.005256126 +The final length of the internal step .... 0.005256126 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0004966572 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0014275714 RMS(Int)= 0.0004966512 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000161 +Previously predicted energy change .... -0.000000727 +Actually observed energy change .... -0.000000914 +Ratio of predicted to observed change .... 1.258059159 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000009143 0.0000050000 YES + RMS gradient 0.0000238411 0.0001000000 YES + MAX gradient 0.0001029346 0.0003000000 YES + RMS step 0.0004966572 0.0020000000 YES + MAX step 0.0023987450 0.0040000000 YES + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0001 Max(Angles) 0.02 + Max(Dihed) 0.14 Max(Improp) 0.00 + --------------------------------------------------------------------- + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3440 0.000042 -0.0000 1.3440 + 2. B(C 2,C 1) 1.5141 0.000058 -0.0001 1.5140 + 3. B(C 3,C 2) 1.5164 0.000103 -0.0001 1.5163 + 4. B(C 4,C 3) 1.3446 0.000094 -0.0001 1.3445 + 5. B(C 5,C 2) 1.5402 0.000028 -0.0000 1.5401 + 6. B(C 6,C 5) 1.5351 0.000035 -0.0000 1.5351 + 7. B(C 7,C 6) 1.5436 0.000031 0.0000 1.5436 + 8. B(C 8,C 7) 1.5033 0.000049 -0.0000 1.5033 + 9. B(C 9,C 8) 1.3446 0.000047 -0.0000 1.3446 + 10. B(H 10,C 0) 1.1013 0.000009 -0.0000 1.1013 + 11. B(H 11,C 0) 1.1036 0.000013 -0.0000 1.1036 + 12. B(H 12,C 1) 1.1065 0.000008 0.0000 1.1065 + 13. B(H 13,C 2) 1.1149 -0.000010 0.0000 1.1149 + 14. B(H 14,C 3) 1.1052 0.000008 0.0000 1.1052 + 15. B(H 15,C 4) 1.1013 0.000019 -0.0000 1.1013 + 16. B(H 16,C 4) 1.1011 0.000013 -0.0000 1.1011 + 17. B(H 17,C 5) 1.1111 0.000006 -0.0000 1.1111 + 18. B(H 18,C 5) 1.1120 -0.000007 0.0000 1.1120 + 19. B(H 19,C 6) 1.1112 -0.000002 -0.0000 1.1112 + 20. B(H 20,C 6) 1.1110 0.000005 -0.0000 1.1110 + 21. B(H 21,C 7) 1.1105 -0.000001 0.0000 1.1106 + 22. B(H 22,C 7) 1.1136 0.000000 -0.0000 1.1136 + 23. B(H 23,C 8) 1.1062 0.000013 -0.0000 1.1062 + 24. B(H 24,C 9) 1.1037 0.000008 -0.0000 1.1037 + 25. B(H 25,C 9) 1.1014 0.000018 -0.0000 1.1014 + 26. A(H 10,C 0,H 11) 116.93 -0.000023 0.01 116.94 + 27. A(C 1,C 0,H 11) 121.42 0.000035 -0.01 121.41 + 28. A(C 1,C 0,H 10) 121.65 -0.000012 0.00 121.65 + 29. A(C 0,C 1,H 12) 119.44 -0.000032 0.01 119.45 + 30. A(C 0,C 1,C 2) 125.57 -0.000012 0.01 125.58 + 31. A(C 2,C 1,H 12) 114.98 0.000045 -0.01 114.97 + 32. A(C 1,C 2,H 13) 107.02 0.000006 -0.01 107.02 + 33. A(C 1,C 2,C 3) 108.80 -0.000021 0.01 108.81 + 34. A(C 3,C 2,C 5) 114.00 0.000001 0.00 114.00 + 35. A(C 5,C 2,H 13) 108.95 0.000008 -0.01 108.94 + 36. A(C 1,C 2,C 5) 111.32 0.000001 0.01 111.32 + 37. A(C 3,C 2,H 13) 106.42 0.000006 -0.00 106.42 + 38. A(C 2,C 3,C 4) 127.14 -0.000044 0.01 127.16 + 39. A(C 4,C 3,H 14) 118.76 -0.000001 0.00 118.76 + 40. A(C 2,C 3,H 14) 114.08 0.000045 -0.01 114.07 + 41. A(H 15,C 4,H 16) 116.63 -0.000035 0.01 116.65 + 42. A(C 3,C 4,H 16) 120.87 0.000012 -0.00 120.86 + 43. A(C 3,C 4,H 15) 122.50 0.000023 -0.01 122.49 + 44. A(H 17,C 5,H 18) 105.79 0.000017 -0.00 105.79 + 45. A(C 6,C 5,H 18) 108.54 -0.000000 0.00 108.54 + 46. A(C 2,C 5,H 18) 108.70 -0.000004 0.01 108.70 + 47. A(C 6,C 5,H 17) 110.03 -0.000011 0.00 110.04 + 48. A(C 2,C 5,C 6) 114.72 -0.000036 0.01 114.72 + 49. A(C 2,C 5,H 17) 108.69 0.000038 -0.01 108.67 + 50. A(C 5,C 6,H 20) 108.42 0.000004 -0.01 108.41 + 51. A(C 7,C 6,H 19) 108.12 0.000004 0.01 108.12 + 52. A(C 5,C 6,H 19) 109.29 -0.000019 0.01 109.30 + 53. A(C 5,C 6,C 7) 115.65 0.000016 -0.01 115.64 + 54. A(H 19,C 6,H 20) 106.39 -0.000030 0.02 106.41 + 55. A(C 7,C 6,H 20) 108.58 0.000021 -0.02 108.57 + 56. A(H 21,C 7,H 22) 105.99 -0.000013 0.01 106.00 + 57. A(C 8,C 7,H 22) 109.26 0.000000 0.01 109.27 + 58. A(C 6,C 7,H 22) 108.80 -0.000000 -0.00 108.80 + 59. A(C 8,C 7,H 21) 109.42 -0.000008 -0.00 109.42 + 60. A(C 6,C 7,H 21) 108.76 -0.000011 0.00 108.76 + 61. A(C 6,C 7,C 8) 114.28 0.000030 -0.01 114.27 + 62. A(C 9,C 8,H 23) 118.30 0.000004 0.00 118.30 + 63. A(C 7,C 8,H 23) 116.48 0.000023 -0.01 116.48 + 64. A(C 7,C 8,C 9) 125.22 -0.000027 0.00 125.22 + 65. A(H 24,C 9,H 25) 116.92 -0.000055 0.02 116.95 + 66. A(C 8,C 9,H 25) 121.75 -0.000004 -0.00 121.75 + 67. A(C 8,C 9,H 24) 121.32 0.000059 -0.02 121.30 + 68. D(C 2,C 1,C 0,H 10) 179.38 -0.000003 0.00 179.38 + 69. D(H 12,C 1,C 0,H 11) -179.53 0.000000 0.00 -179.52 + 70. D(H 12,C 1,C 0,H 10) 0.29 0.000000 -0.00 0.29 + 71. D(C 2,C 1,C 0,H 11) -0.44 -0.000003 0.01 -0.43 + 72. D(C 3,C 2,C 1,H 12) 67.24 -0.000008 0.00 67.24 + 73. D(C 5,C 2,C 1,C 0) 121.68 0.000010 -0.01 121.67 + 74. D(C 3,C 2,C 1,C 0) -111.88 -0.000004 -0.00 -111.88 + 75. D(H 13,C 2,C 1,C 0) 2.73 -0.000004 -0.00 2.73 + 76. D(C 5,C 2,C 1,H 12) -59.20 0.000006 -0.00 -59.21 + 77. D(H 14,C 3,C 2,C 5) -175.95 -0.000008 0.01 -175.94 + 78. D(H 14,C 3,C 2,C 1) 59.17 0.000007 -0.00 59.17 + 79. D(C 4,C 3,C 2,H 13) 125.39 0.000009 0.00 125.39 + 80. D(C 4,C 3,C 2,C 5) 5.27 -0.000005 0.01 5.28 + 81. D(C 4,C 3,C 2,C 1) -119.61 0.000009 -0.00 -119.61 + 82. D(H 15,C 4,C 3,C 2) -0.88 -0.000007 -0.00 -0.88 + 83. D(H 16,C 4,C 3,H 14) 0.72 -0.000005 0.00 0.72 + 84. D(H 16,C 4,C 3,C 2) 179.45 -0.000007 0.00 179.45 + 85. D(H 15,C 4,C 3,H 14) -179.61 -0.000005 -0.00 -179.61 + 86. D(H 17,C 5,C 2,H 13) -63.61 0.000007 -0.00 -63.61 + 87. D(H 17,C 5,C 2,C 3) 55.07 0.000021 -0.01 55.07 + 88. D(H 17,C 5,C 2,C 1) 178.60 -0.000006 0.01 178.61 + 89. D(C 6,C 5,C 2,H 13) 60.02 -0.000003 -0.00 60.01 + 90. D(C 6,C 5,C 2,C 3) 178.70 0.000010 -0.01 178.69 + 91. D(C 6,C 5,C 2,C 1) -57.77 -0.000016 0.00 -57.77 + 92. D(H 19,C 6,C 5,H 18) -57.92 0.000016 -0.01 -57.93 + 93. D(H 19,C 6,C 5,H 17) -173.24 0.000002 -0.00 -173.25 + 94. D(H 19,C 6,C 5,C 2) 63.85 -0.000013 0.01 63.86 + 95. D(C 7,C 6,C 5,H 18) 179.83 0.000014 -0.02 179.82 + 96. D(C 7,C 6,C 5,H 17) 64.51 0.000000 -0.02 64.49 + 97. D(C 7,C 6,C 5,C 2) -58.40 -0.000015 -0.00 -58.40 + 98. D(C 8,C 7,C 6,C 5) -55.98 -0.000014 0.03 -55.96 + 99. D(H 21,C 7,C 6,H 20) -56.47 0.000017 0.00 -56.47 + 100. D(H 21,C 7,C 6,H 19) 58.57 -0.000006 0.02 58.59 + 101. D(H 21,C 7,C 6,C 5) -178.56 -0.000016 0.03 -178.53 + 102. D(C 8,C 7,C 6,H 20) 66.11 0.000019 -0.01 66.10 + 103. D(C 8,C 7,C 6,H 19) -178.85 -0.000004 0.01 -178.84 + 104. D(H 23,C 8,C 7,H 21) -170.57 -0.000004 0.12 -170.46 + 105. D(H 23,C 8,C 7,C 6) 67.21 -0.000004 0.12 67.34 + 106. D(C 9,C 8,C 7,H 22) 125.71 -0.000023 0.14 125.85 + 107. D(C 9,C 8,C 7,H 21) 10.07 -0.000003 0.13 10.20 + 108. D(C 9,C 8,C 7,C 6) -112.14 -0.000003 0.13 -112.01 + 109. D(H 25,C 9,C 8,H 23) 0.12 0.000001 0.00 0.13 + 110. D(H 25,C 9,C 8,C 7) 179.47 -0.000000 -0.01 179.46 + 111. D(H 24,C 9,C 8,H 23) 179.85 -0.000000 0.00 179.85 + 112. D(H 24,C 9,C 8,C 7) -0.81 -0.000001 -0.01 -0.82 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.828 %) +Internal coordinates : 0.000 s ( 0.828 %) +B/P matrices and projection : 0.001 s (40.531 %) +Hessian update/contruction : 0.000 s (11.740 %) +Making the step : 0.001 s (29.534 %) +Converting the step to Cartesian: 0.000 s ( 3.542 %) +Storing new data : 0.000 s ( 1.057 %) +Checking convergence : 0.000 s ( 1.285 %) +Final printing : 0.000 s (10.654 %) +Total time : 0.004 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 10 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.155003 2.068591 -0.281367 + C -2.012333 0.911034 0.386484 + C -1.177386 -0.268817 -0.064114 + C -2.103017 -1.418550 -0.411195 + C -2.133723 -2.636506 0.157432 + C -0.101109 -0.624046 0.978718 + C 0.865128 0.519193 1.319153 + C 1.660710 1.098040 0.129692 + C 2.460931 0.079158 -0.632783 + C 3.803567 0.014834 -0.666671 + H -2.788804 2.883156 0.102854 + H -1.643322 2.244539 -1.243186 + H -2.546794 0.766291 1.344438 + H -0.676146 0.030024 -1.014058 + H -2.830249 -1.186226 -1.210349 + H -1.442404 -2.931075 0.962482 + H -2.860147 -3.395516 -0.172009 + H 0.467088 -1.507621 0.616702 + H -0.605325 -0.951193 1.914297 + H 0.299118 1.349646 1.793236 + H 1.585359 0.154360 2.082421 + H 2.338352 1.893149 0.506431 + H 0.951483 1.602837 -0.564694 + H 1.885208 -0.677758 -1.197886 + H 4.426540 0.746034 -0.123234 + H 4.332283 -0.763579 -1.239001 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.072366 3.909071 -0.531706 + 1 C 6.0000 0 12.011 -3.802758 1.721605 0.730349 + 2 C 6.0000 0 12.011 -2.224938 -0.507990 -0.121159 + 3 C 6.0000 0 12.011 -3.974127 -2.680672 -0.777046 + 4 C 6.0000 0 12.011 -4.032153 -4.982274 0.297504 + 5 C 6.0000 0 12.011 -0.191068 -1.179277 1.849509 + 6 C 6.0000 0 12.011 1.634854 0.981133 2.492838 + 7 C 6.0000 0 12.011 3.138287 2.074995 0.245082 + 8 C 6.0000 0 12.011 4.650485 0.149586 -1.195787 + 9 C 6.0000 0 12.011 7.187700 0.028032 -1.259826 + 10 H 1.0000 0 1.008 -5.270076 5.448375 0.194365 + 11 H 1.0000 0 1.008 -3.105428 4.241564 -2.349282 + 12 H 1.0000 0 1.008 -4.812744 1.448081 2.540620 + 13 H 1.0000 0 1.008 -1.277731 0.056737 -1.916291 + 14 H 1.0000 0 1.008 -5.348395 -2.241642 -2.287228 + 15 H 1.0000 0 1.008 -2.725749 -5.538929 1.818828 + 16 H 1.0000 0 1.008 -5.404895 -6.416595 -0.325050 + 17 H 1.0000 0 1.008 0.882668 -2.848990 1.165397 + 18 H 1.0000 0 1.008 -1.143899 -1.797494 3.617498 + 19 H 1.0000 0 1.008 0.565251 2.550462 3.388724 + 20 H 1.0000 0 1.008 2.995894 0.291698 3.935205 + 21 H 1.0000 0 1.008 4.418844 3.577534 0.957015 + 22 H 1.0000 0 1.008 1.798043 3.028922 -1.067118 + 23 H 1.0000 0 1.008 3.562528 -1.280777 -2.263676 + 24 H 1.0000 0 1.008 8.364949 1.409799 -0.232879 + 25 H 1.0000 0 1.008 8.186828 -1.442956 -2.341373 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.343993417585 0.00000000 0.00000000 + C 2 1 0 1.514008729659 125.57994097 0.00000000 + C 3 2 1 1.516293254758 108.80623316 248.11617773 + C 4 3 2 1.344505445042 127.15809666 240.38992056 + C 3 2 1 1.540149558906 111.32174658 121.66604099 + C 6 3 2 1.535091254713 114.72379627 302.23396599 + C 7 6 3 1.543642512128 115.64460505 301.60055622 + C 8 7 6 1.503277401212 114.26938766 304.04357724 + C 9 8 7 1.344603399830 125.22195286 247.99311831 + H 1 2 3 1.101292054013 121.65278588 179.38169355 + H 1 2 3 1.103572675148 121.41181849 359.56603703 + H 2 1 3 1.106470076418 119.44640646 180.90965965 + H 3 2 1 1.114872082615 107.01640669 2.73026248 + H 4 3 2 1.105209154113 114.06699685 59.17068693 + H 5 4 3 1.101271721179 122.48886860 359.11871356 + H 5 4 3 1.101054002690 120.86321953 179.45395289 + H 6 3 2 1.111128626754 108.67243228 178.61015826 + H 6 3 2 1.112010944505 108.70302408 63.92870091 + H 7 6 3 1.111203520709 109.30394449 63.85788816 + H 7 6 3 1.111042221727 108.41094651 179.45748454 + H 8 7 6 1.110553185133 108.75733112 181.47433289 + H 8 7 6 1.113550515988 108.79811613 66.44605242 + H 9 8 7 1.106217841283 116.47593082 67.33640900 + H 10 9 8 1.103663478442 121.30071565 359.17871121 + H 10 9 8 1.101375854921 121.75280763 179.45844743 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.539779485028 0.00000000 0.00000000 + C 2 1 0 2.861061863421 125.57994097 0.00000000 + C 3 2 1 2.865378990205 108.80623316 248.11617773 + C 4 3 2 2.540747076695 127.15809666 240.38992056 + C 3 2 1 2.910460871613 111.32174658 121.66604099 + C 6 3 2 2.900902061986 114.72379627 302.23396599 + C 7 6 3 2.917061596600 115.64460505 301.60055622 + C 8 7 6 2.840782591604 114.26938766 304.04357724 + C 9 8 7 2.540932184417 125.22195286 247.99311831 + H 1 2 3 2.081140375549 121.65278588 179.38169355 + H 1 2 3 2.085450124908 121.41181849 359.56603703 + H 2 1 3 2.090925419809 119.44640646 180.90965965 + H 3 2 1 2.106802910497 107.01640669 2.73026248 + H 4 3 2 2.088542621976 114.06699685 59.17068693 + H 5 4 3 2.081101952061 122.48886860 359.11871356 + H 5 4 3 2.080690523741 120.86321953 179.45395289 + H 6 3 2 2.099728804126 108.67243228 178.61015826 + H 6 3 2 2.101396143038 108.70302408 63.92870091 + H 7 6 3 2.099870333189 109.30394449 63.85788816 + H 7 6 3 2.099565522287 108.41094651 179.45748454 + H 8 7 6 2.098641377056 108.75733112 181.47433289 + H 8 7 6 2.104305511505 108.79811613 66.44605242 + H 9 8 7 2.090448764482 116.47593082 67.33640900 + H 10 9 8 2.085621718267 121.30071565 359.17871121 + H 10 9 8 2.081298736315 121.75280763 179.45844743 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +Atom 24H basis set group => 2 +Atom 25H basis set group => 2 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +Atom 24H basis set group => 2 +Atom 25H basis set group => 2 + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS + -- RI-GTO INTEGRALS CHOSEN -- +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 26 +Number of basis functions ... 220 +Number of shells ... 108 +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 ... 666 + # of shells in Aux-J ... 230 + 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 = 108 + => 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 ... 5886 +Shell pairs after pre-screening ... 5277 +Total number of primitive shell pairs ... 20278 +Primitive shell pairs kept ... 12930 + la=0 lb=0: 1789 shell pairs + la=1 lb=0: 2005 shell pairs + la=1 lb=1: 586 shell pairs + la=2 lb=0: 544 shell pairs + la=2 lb=1: 306 shell pairs + la=2 lb=2: 47 shell pairs + +Checking whether 4 symmetric matrices of dimension 220 fit in memory +:Max Core in MB = 4096.00 + MB in use = 10.33 + MB left = 4085.67 + MB needed = 0.74 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 503.144761897961 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.009e-03 +Time for diagonalization ... 0.014 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.020 sec +Total time needed ... 0.060 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 ... 111138 +Total number of batches ... 1748 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4275 +Grids setup in 0.8 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.1 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 29.0 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 .... 666 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 76 + Basis Dimension Dim .... 220 + Nuclear Repulsion ENuc .... 503.1447618980 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 ( 0.1 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.9 sec +Maximum memory used throughout the entire GUESS-calculation: 13.3 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 -389.7951477942719407 0.00e+00 4.96e-05 6.03e-04 8.85e-05 1.3 + *** Restarting incremental Fock matrix formation *** + 2 -389.7951502362045062 -2.44e-06 2.77e-05 2.44e-04 8.72e-05 0.7 + 3 -389.7951505083037205 -2.72e-07 4.23e-06 4.51e-05 6.67e-06 0.8 + 4 -389.7951505096074811 -1.30e-09 2.26e-06 2.84e-05 1.54e-05 0.4 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 4 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.79515051146149 Eh -10606.86529 eV + +Components: +Nuclear Repulsion : 503.14476189796090 Eh 13691.26502 eV +Electronic Energy : -892.93991240942239 Eh -24298.13031 eV +One Electron Energy: -1521.57510502084597 Eh -41404.16355 eV +Two Electron Energy: 628.63519261142358 Eh 17106.03324 eV + +Virial components: +Potential Energy : -774.71937699569889 Eh -21081.18599 eV +Kinetic Energy : 384.92422648423747 Eh 10474.32071 eV +Virial Ratio : 2.01265424125603 + +DFT components: +N(Alpha) : 37.999958826517 electrons +N(Beta) : 37.999958826517 electrons +N(Total) : 75.999917653034 electrons +E(X) : -56.958751344527 Eh +E(C) : -2.470604801048 Eh +E(XC) : -59.429356145575 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.3038e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.8377e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.2606e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 6.6928e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.5430e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.3496e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.911536 -269.7066 + 1 2.0000 -9.906114 -269.5591 + 2 2.0000 -9.903370 -269.4844 + 3 2.0000 -9.898995 -269.3654 + 4 2.0000 -9.898099 -269.3410 + 5 2.0000 -9.897924 -269.3362 + 6 2.0000 -9.897193 -269.3163 + 7 2.0000 -9.896551 -269.2989 + 8 2.0000 -9.893468 -269.2150 + 9 2.0000 -9.890461 -269.1331 + 10 2.0000 -0.750174 -20.4133 + 11 2.0000 -0.714696 -19.4479 + 12 2.0000 -0.674474 -18.3534 + 13 2.0000 -0.667606 -18.1665 + 14 2.0000 -0.620272 -16.8785 + 15 2.0000 -0.582499 -15.8506 + 16 2.0000 -0.529039 -14.3959 + 17 2.0000 -0.505445 -13.7539 + 18 2.0000 -0.483490 -13.1564 + 19 2.0000 -0.469244 -12.7688 + 20 2.0000 -0.426116 -11.5952 + 21 2.0000 -0.417747 -11.3675 + 22 2.0000 -0.410772 -11.1777 + 23 2.0000 -0.391657 -10.6575 + 24 2.0000 -0.383635 -10.4392 + 25 2.0000 -0.378928 -10.3112 + 26 2.0000 -0.364274 -9.9124 + 27 2.0000 -0.341710 -9.2984 + 28 2.0000 -0.328781 -8.9466 + 29 2.0000 -0.324067 -8.8183 + 30 2.0000 -0.307141 -8.3577 + 31 2.0000 -0.300418 -8.1748 + 32 2.0000 -0.290296 -7.8993 + 33 2.0000 -0.281085 -7.6487 + 34 2.0000 -0.274856 -7.4792 + 35 2.0000 -0.238822 -6.4987 + 36 2.0000 -0.226774 -6.1708 + 37 2.0000 -0.221860 -6.0371 + 38 0.0000 -0.040937 -1.1140 + 39 0.0000 -0.022048 -0.6000 + 40 0.0000 -0.004096 -0.1115 + 41 0.0000 0.039266 1.0685 + 42 0.0000 0.047331 1.2879 + 43 0.0000 0.055428 1.5083 + 44 0.0000 0.063674 1.7327 + 45 0.0000 0.071501 1.9456 + 46 0.0000 0.080778 2.1981 + 47 0.0000 0.085328 2.3219 + 48 0.0000 0.098589 2.6828 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.053152 + 1 C : -0.051229 + 2 C : -0.018921 + 3 C : -0.044696 + 4 C : -0.051121 + 5 C : -0.027604 + 6 C : 0.016244 + 7 C : 0.023817 + 8 C : -0.094167 + 9 C : -0.055459 + 10 H : 0.034384 + 11 H : 0.029833 + 12 H : 0.013160 + 13 H : 0.014718 + 14 H : 0.011327 + 15 H : 0.028637 + 16 H : 0.029928 + 17 H : 0.027555 + 18 H : 0.022480 + 19 H : 0.019399 + 20 H : 0.016228 + 21 H : 0.010172 + 22 H : 0.027003 + 23 H : 0.018048 + 24 H : 0.022973 + 25 H : 0.030444 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.128930 s : 3.128930 + pz : 0.951356 p : 2.901412 + px : 0.978148 + py : 0.971907 + dz2 : 0.005182 d : 0.022810 + dxz : 0.003012 + dyz : 0.005687 + dx2y2 : 0.003490 + dxy : 0.005439 + + 1 C s : 3.186518 s : 3.186518 + pz : 0.943067 p : 2.832425 + px : 0.951571 + py : 0.937786 + dz2 : 0.006522 d : 0.032286 + dxz : 0.004872 + dyz : 0.007013 + dx2y2 : 0.006431 + dxy : 0.007446 + + 2 C s : 3.028513 s : 3.028513 + pz : 1.008317 p : 2.949470 + px : 0.972879 + py : 0.968274 + dz2 : 0.007676 d : 0.040937 + dxz : 0.008548 + dyz : 0.006962 + dx2y2 : 0.007213 + dxy : 0.010537 + + 3 C s : 3.169320 s : 3.169320 + pz : 0.941461 p : 2.843313 + px : 0.955964 + py : 0.945888 + dz2 : 0.004303 d : 0.032064 + dxz : 0.004907 + dyz : 0.007024 + dx2y2 : 0.007271 + dxy : 0.008558 + + 4 C s : 3.129194 s : 3.129194 + pz : 0.970479 p : 2.899218 + px : 0.950747 + py : 0.977992 + dz2 : 0.003345 d : 0.022709 + dxz : 0.002945 + dyz : 0.005495 + dx2y2 : 0.004126 + dxy : 0.006799 + + 5 C s : 3.033316 s : 3.033316 + pz : 0.980884 p : 2.962197 + px : 0.963945 + py : 1.017368 + dz2 : 0.005722 d : 0.032092 + dxz : 0.008060 + dyz : 0.005198 + dx2y2 : 0.005194 + dxy : 0.007917 + + 6 C s : 2.996264 s : 2.996264 + pz : 1.002416 p : 2.954855 + px : 0.974808 + py : 0.977631 + dz2 : 0.004545 d : 0.032637 + dxz : 0.008400 + dyz : 0.006892 + dx2y2 : 0.004290 + dxy : 0.008509 + + 7 C s : 3.001237 s : 3.001237 + pz : 0.971652 p : 2.942276 + px : 0.977902 + py : 0.992722 + dz2 : 0.005084 d : 0.032670 + dxz : 0.008635 + dyz : 0.007431 + dx2y2 : 0.003236 + dxy : 0.008285 + + 8 C s : 3.173798 s : 3.173798 + pz : 0.959813 p : 2.887939 + px : 0.963550 + py : 0.964576 + dz2 : 0.002820 d : 0.032430 + dxz : 0.008545 + dyz : 0.003450 + dx2y2 : 0.006971 + dxy : 0.010644 + + 9 C s : 3.125948 s : 3.125948 + pz : 0.980674 p : 2.906667 + px : 0.976727 + py : 0.949265 + dz2 : 0.001185 d : 0.022844 + dxz : 0.006685 + dyz : 0.001644 + dx2y2 : 0.004845 + dxy : 0.008486 + + 10 H s : 0.942578 s : 0.942578 + pz : 0.005627 p : 0.023038 + px : 0.007916 + py : 0.009494 + + 11 H s : 0.947090 s : 0.947090 + pz : 0.011588 p : 0.023077 + px : 0.006857 + py : 0.004631 + + 12 H s : 0.964758 s : 0.964758 + pz : 0.011451 p : 0.022083 + px : 0.006745 + py : 0.003887 + + 13 H s : 0.963898 s : 0.963898 + pz : 0.010374 p : 0.021383 + px : 0.006014 + py : 0.004995 + + 14 H s : 0.966658 s : 0.966658 + pz : 0.009359 p : 0.022015 + px : 0.008500 + py : 0.004157 + + 15 H s : 0.947971 s : 0.947971 + pz : 0.009731 p : 0.023391 + px : 0.008563 + py : 0.005098 + + 16 H s : 0.946980 s : 0.946980 + pz : 0.005516 p : 0.023092 + px : 0.008780 + py : 0.008796 + + 17 H s : 0.950633 s : 0.950633 + pz : 0.005576 p : 0.021811 + px : 0.006629 + py : 0.009607 + + 18 H s : 0.955810 s : 0.955810 + pz : 0.010342 p : 0.021710 + px : 0.005973 + py : 0.005394 + + 19 H s : 0.958705 s : 0.958705 + pz : 0.005993 p : 0.021896 + px : 0.006858 + py : 0.009045 + + 20 H s : 0.962276 s : 0.962276 + pz : 0.008129 p : 0.021496 + px : 0.007948 + py : 0.005419 + + 21 H s : 0.968069 s : 0.968069 + pz : 0.005332 p : 0.021760 + px : 0.007711 + py : 0.008716 + + 22 H s : 0.950586 s : 0.950586 + pz : 0.007552 p : 0.022411 + px : 0.008313 + py : 0.006545 + + 23 H s : 0.959742 s : 0.959742 + pz : 0.006982 p : 0.022210 + px : 0.006499 + py : 0.008729 + + 24 H s : 0.954074 s : 0.954074 + pz : 0.007051 p : 0.022953 + px : 0.007206 + py : 0.008696 + + 25 H s : 0.946571 s : 0.946571 + pz : 0.007357 p : 0.022985 + px : 0.006339 + py : 0.009290 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.072577 + 1 C : -0.016040 + 2 C : -0.047605 + 3 C : -0.021205 + 4 C : -0.074421 + 5 C : -0.038592 + 6 C : -0.038397 + 7 C : -0.049300 + 8 C : -0.034791 + 9 C : -0.073481 + 10 H : 0.029718 + 11 H : 0.024584 + 12 H : 0.030204 + 13 H : 0.037934 + 14 H : 0.030403 + 15 H : 0.024951 + 16 H : 0.030006 + 17 H : 0.028005 + 18 H : 0.029067 + 19 H : 0.028094 + 20 H : 0.029128 + 21 H : 0.032976 + 22 H : 0.033300 + 23 H : 0.027003 + 24 H : 0.023871 + 25 H : 0.027164 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.898963 s : 2.898963 + pz : 1.039238 p : 3.109025 + px : 1.013966 + py : 1.055821 + dz2 : 0.014478 d : 0.064589 + dxz : 0.008008 + dyz : 0.017373 + dx2y2 : 0.010303 + dxy : 0.014427 + + 1 C s : 2.892410 s : 2.892410 + pz : 1.028050 p : 3.038752 + px : 0.970366 + py : 1.040336 + dz2 : 0.017490 d : 0.084879 + dxz : 0.011384 + dyz : 0.020454 + dx2y2 : 0.016691 + dxy : 0.018860 + + 2 C s : 2.843174 s : 2.843174 + pz : 1.046337 p : 3.101021 + px : 1.028737 + py : 1.025947 + dz2 : 0.018001 d : 0.103409 + dxz : 0.024657 + dyz : 0.016401 + dx2y2 : 0.015255 + dxy : 0.029094 + + 3 C s : 2.889047 s : 2.889047 + pz : 1.004740 p : 3.047247 + px : 0.993071 + py : 1.049435 + dz2 : 0.011141 d : 0.084912 + dxz : 0.012091 + dyz : 0.018870 + dx2y2 : 0.020080 + dxy : 0.022729 + + 4 C s : 2.895508 s : 2.895508 + pz : 1.029947 p : 3.114612 + px : 1.022910 + py : 1.061755 + dz2 : 0.008912 d : 0.064301 + dxz : 0.008104 + dyz : 0.015953 + dx2y2 : 0.012787 + dxy : 0.018545 + + 5 C s : 2.848524 s : 2.848524 + pz : 1.042202 p : 3.106278 + px : 1.021416 + py : 1.042659 + dz2 : 0.014305 d : 0.083791 + dxz : 0.022569 + dyz : 0.012859 + dx2y2 : 0.011157 + dxy : 0.022900 + + 6 C s : 2.849560 s : 2.849560 + pz : 1.030539 p : 3.104866 + px : 1.032811 + py : 1.041515 + dz2 : 0.010809 d : 0.083971 + dxz : 0.023290 + dyz : 0.017375 + dx2y2 : 0.008806 + dxy : 0.023691 + + 7 C s : 2.844747 s : 2.844747 + pz : 1.038538 p : 3.119220 + px : 1.039159 + py : 1.041523 + dz2 : 0.011184 d : 0.085334 + dxz : 0.023791 + dyz : 0.020405 + dx2y2 : 0.006205 + dxy : 0.023748 + + 8 C s : 2.887698 s : 2.887698 + pz : 0.974157 p : 3.062148 + px : 1.084888 + py : 1.003103 + dz2 : 0.006889 d : 0.084945 + dxz : 0.021153 + dyz : 0.008455 + dx2y2 : 0.020660 + dxy : 0.027787 + + 9 C s : 2.898947 s : 2.898947 + pz : 1.014415 p : 3.109960 + px : 1.070324 + py : 1.025220 + dz2 : 0.003804 d : 0.064574 + dxz : 0.016897 + dyz : 0.004888 + dx2y2 : 0.015655 + dxy : 0.023331 + + 10 H s : 0.903396 s : 0.903396 + pz : 0.015879 p : 0.066886 + px : 0.023644 + py : 0.027363 + + 11 H s : 0.908537 s : 0.908537 + pz : 0.035167 p : 0.066879 + px : 0.020163 + py : 0.011549 + + 12 H s : 0.903753 s : 0.903753 + pz : 0.034432 p : 0.066043 + px : 0.020292 + py : 0.011320 + + 13 H s : 0.896718 s : 0.896718 + pz : 0.032625 p : 0.065347 + px : 0.018194 + py : 0.014528 + + 14 H s : 0.903635 s : 0.903635 + pz : 0.027818 p : 0.065962 + px : 0.026214 + py : 0.011929 + + 15 H s : 0.906620 s : 0.906620 + pz : 0.029553 p : 0.068429 + px : 0.025717 + py : 0.013159 + + 16 H s : 0.903010 s : 0.903010 + pz : 0.015790 p : 0.066984 + px : 0.026277 + py : 0.024916 + + 17 H s : 0.905889 s : 0.905889 + pz : 0.015565 p : 0.066106 + px : 0.020023 + py : 0.030518 + + 18 H s : 0.905700 s : 0.905700 + pz : 0.031849 p : 0.065233 + px : 0.017990 + py : 0.015394 + + 19 H s : 0.906359 s : 0.906359 + pz : 0.017349 p : 0.065546 + px : 0.020193 + py : 0.028005 + + 20 H s : 0.906397 s : 0.906397 + pz : 0.025228 p : 0.064475 + px : 0.023591 + py : 0.015655 + + 21 H s : 0.903319 s : 0.903319 + pz : 0.015491 p : 0.063705 + px : 0.021950 + py : 0.026264 + + 22 H s : 0.901374 s : 0.901374 + pz : 0.023116 p : 0.065327 + px : 0.024019 + py : 0.018191 + + 23 H s : 0.906872 s : 0.906872 + pz : 0.020974 p : 0.066125 + px : 0.018433 + py : 0.026717 + + 24 H s : 0.909631 s : 0.909631 + pz : 0.021092 p : 0.066498 + px : 0.019285 + py : 0.026122 + + 25 H s : 0.906058 s : 0.906058 + pz : 0.021922 p : 0.066778 + px : 0.016840 + py : 0.028017 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.0532 6.0000 -0.0532 3.9343 3.9343 -0.0000 + 1 C 6.0512 6.0000 -0.0512 4.0374 4.0374 0.0000 + 2 C 6.0189 6.0000 -0.0189 3.9582 3.9582 0.0000 + 3 C 6.0447 6.0000 -0.0447 4.0387 4.0387 -0.0000 + 4 C 6.0511 6.0000 -0.0511 3.9549 3.9549 0.0000 + 5 C 6.0276 6.0000 -0.0276 4.0802 4.0802 -0.0000 + 6 C 5.9838 6.0000 0.0162 4.0580 4.0580 0.0000 + 7 C 5.9762 6.0000 0.0238 4.0075 4.0075 0.0000 + 8 C 6.0942 6.0000 -0.0942 4.1055 4.1055 0.0000 + 9 C 6.0555 6.0000 -0.0555 3.9387 3.9387 0.0000 + 10 H 0.9656 1.0000 0.0344 0.9746 0.9746 -0.0000 + 11 H 0.9702 1.0000 0.0298 0.9859 0.9859 -0.0000 + 12 H 0.9868 1.0000 0.0132 0.9875 0.9875 0.0000 + 13 H 0.9853 1.0000 0.0147 0.9882 0.9882 -0.0000 + 14 H 0.9887 1.0000 0.0113 0.9831 0.9831 -0.0000 + 15 H 0.9714 1.0000 0.0286 0.9893 0.9893 -0.0000 + 16 H 0.9701 1.0000 0.0299 0.9729 0.9729 -0.0000 + 17 H 0.9724 1.0000 0.0276 0.9905 0.9905 -0.0000 + 18 H 0.9775 1.0000 0.0225 0.9820 0.9820 0.0000 + 19 H 0.9806 1.0000 0.0194 0.9925 0.9925 0.0000 + 20 H 0.9838 1.0000 0.0162 0.9798 0.9798 0.0000 + 21 H 0.9898 1.0000 0.0102 0.9882 0.9882 0.0000 + 22 H 0.9730 1.0000 0.0270 0.9889 0.9889 0.0000 + 23 H 0.9820 1.0000 0.0180 0.9834 0.9834 0.0000 + 24 H 0.9770 1.0000 0.0230 0.9852 0.9852 0.0000 + 25 H 0.9696 1.0000 0.0304 0.9741 0.9741 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.9823 B( 0-C , 10-H ) : 0.9422 B( 0-C , 11-H ) : 0.9420 +B( 1-C , 2-C ) : 1.0028 B( 1-C , 12-H ) : 0.9505 B( 2-C , 3-C ) : 0.9984 +B( 2-C , 5-C ) : 1.0622 B( 2-C , 13-H ) : 0.8788 B( 3-C , 4-C ) : 2.0043 +B( 3-C , 14-H ) : 0.9502 B( 4-C , 15-H ) : 0.9316 B( 4-C , 16-H ) : 0.9388 +B( 5-C , 6-C ) : 1.1003 B( 5-C , 17-H ) : 0.9168 B( 5-C , 18-H ) : 0.9154 +B( 6-C , 7-C ) : 1.0813 B( 6-C , 19-H ) : 0.9153 B( 6-C , 20-H ) : 0.9277 +B( 7-C , 8-C ) : 1.0699 B( 7-C , 21-H ) : 0.9236 B( 7-C , 22-H ) : 0.9088 +B( 8-C , 9-C ) : 2.0056 B( 8-C , 23-H ) : 0.9467 B( 9-C , 24-H ) : 0.9434 +B( 9-C , 25-H ) : 0.9444 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 4 sec + +Total time .... 4.714 sec +Sum of individual times .... 4.093 sec ( 86.8%) + +SCF preparation .... 0.637 sec ( 13.5%) +Fock matrix formation .... 1.925 sec ( 40.8%) + Startup .... 0.076 sec ( 3.9% of F) + Split-RI-J .... 0.694 sec ( 36.0% of F) + XC integration .... 1.380 sec ( 71.7% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.223 sec ( 16.2% of XC) + Density eval. .... 0.167 sec ( 12.1% of XC) + XC-Functional eval. .... 0.026 sec ( 1.9% of XC) + XC-Potential eval. .... 0.215 sec ( 15.6% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.298 sec ( 6.3%) +Total Energy calculation .... 0.278 sec ( 5.9%) +Population analysis .... 0.244 sec ( 5.2%) +Orbital Transformation .... 0.025 sec ( 0.5%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.201 sec ( 4.3%) +SOSCF solution .... 0.484 sec ( 10.3%) +Finished LeanSCF after 4.8 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 14.8 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.024465522 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.819616033257 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca.gbw +Number of atoms ... 26 +Number of basis functions ... 220 +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 ... -0.136173 -0.039234 0.188270 + +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 : -389.7951505114614861 Eh +Basis : AO + X Y Z +Electronic contribution: -2.006713175 -0.488208068 -0.830935805 +Nuclear contribution : 1.918754375 0.552825263 0.904769181 + ----------------------------------------- +Total Dipole Moment : -0.087958801 0.064617195 0.073833375 + ----------------------------------------- +Magnitude (a.u.) : 0.131770633 +Magnitude (Debye) : 0.334934333 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.057249 0.024550 0.019888 +Rotational constants in MHz : 1716.290005 735.994585 596.213109 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 0.078420 0.082618 0.066243 +x,y,z [Debye]: 0.199328 0.209998 0.168376 + + + +Dipole moment calculation done in 0.0 sec + +Maximum memory used throughout the entire PROP-calculation: 11.7 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 ... 106.763 sec (= 1.779 min) +Startup calculation ... 15.276 sec (= 0.255 min) 14.3 % +SCF iterations ... 65.745 sec (= 1.096 min) 61.6 % +Property calculations ... 0.733 sec (= 0.012 min) 0.7 % +SCF Gradient evaluation ... 24.960 sec (= 0.416 min) 23.4 % +Geometry relaxation ... 0.048 sec (= 0.001 min) 0.0 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 1 minutes 54 seconds 296 msec diff --git a/Butadien/p_{0,14}/orca_sscc.out b/Butadien/p_{0,14}/orca_sscc.out new file mode 100644 index 0000000..a65f181 --- /dev/null +++ b/Butadien/p_{0,14}/orca_sscc.out @@ -0,0 +1,6093 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ,####, ,#, + ## ## ## ,#' ## #' '# #' ,# # + ## ## ####### ## ,######, #####, # + '#, ,#' ## ## '#, ,#' ,# #, #, # # + '#######' ## ## '#######' #' '# '####' # # + + + + ######################################################### + # -***- # + # Department of theory and spectroscopy # + # # + # Frank Neese # + # # + # Directorship, Architecture, Infrastructure # + # SHARK, DRIVERS # + # Core code/Algorithms in most modules # + # # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ######################################################### + + + Program Version 6.1.0 - RELEASE - + (GIT: $679e74b$) + ($2025-06-10 18:02:51 +0200$) + + + With contributions from (in alphabetic order): +[Max-Planck-Institut fuer Kohlenforschung] + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Dmytro Bykov : pre 5.0 version of the SCF Hessian + Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Pauline Colinet : FMM embedding + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme + Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Ingolf Harden : AUTO-CI MPn and infrastructure + Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT + Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 + Axel Koslowski : Symmetry handling + Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) + Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Spencer Leger : CASSCF response + Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON + Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file + Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS + Petra Pikulova : Analytic Raman intensities + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Shashank Vittal Rao : ES-AILFT, MagRelax + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path + Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants + Bernardo de Souza : ESD, SOC TD-DFT + Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C + Van Anh Tran : RI-MP2 g-tensors + Willem Van den Heuvel : Paramagnetic NMR + Zikuan Wang : NOTCH, Electric field optimization + Frank Wennmohs : Technical directorship and infrastructure + Hang Xu : AUTO-CI-Response properties + +[FACCTs GmbH] + Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, + Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev + + APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, + DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, + MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, + Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR + +[Other institutions] + V. Asgeirsson : NEB + Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 + Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED + Martin Brehm : Molecular dynamics + Ronald Cardenas : ETS/NOCV + Martina Colucci : COVALED + Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets + Marvin Friede : D4 for Fr, Ra, Ac-Lr + Lars Goerigk : TD-DFT with DH, B97 family of functionals + Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF + Waldemar Hujo : DFT-NL + H. Jonsson : NEB + Holger Kruse : gCP + Marcel Mueller : wB97X-3c, vDZP basis set + Hagen Neugebauer : wr2SCAN, Native XTB + Gianluca Regni : ADLD/ADEX + Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis + Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN + +We gratefully acknowledge several colleagues who have allowed us to +interface, adapt or use parts of their codes: + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Frank Weinhold : gennbo (NPA and NBO analysis) + Simon Mueller : openCOSMO-RS + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 7.0.0 + For citations please refer to: https://libxc.gitlab.io + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED + Core in use : SapphireRapids + Copyright (c) 2011-2014, The OpenBLAS Project + + + *********************************** + * Starting time: Thu Aug 27 14:03:21 2026 + * Host name: algochem-pc1 + * Process ID: 64744 + * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,14} + *********************************** + + + +*************************************** +The coordinates will be read from file: orca_opt.xyz +*************************************** + + +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: pcJ-3 + F. Jensen, Theor. Chem. Acc. 126, 371 (2010). + +----- AuxJ basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxC basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxJK basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxX basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +================================================================================ + INPUT FILE +================================================================================ +NAME = orca_sscc.inp +| 1> ! PBE pcJ-3 autoaux tightscf +| 2> +| 3> *xyzfile 0 1 orca_opt.xyz +| 4> +| 5> %PAL NPROCS 10 END +| 6> +| 7> %eprnmr +| 8> Nuclei = all H {ssall} +| 9> end +| 10> +| 11> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.155003 2.068591 -0.281367 + C -2.012333 0.911034 0.386484 + C -1.177386 -0.268817 -0.064114 + C -2.103017 -1.418550 -0.411195 + C -2.133723 -2.636506 0.157432 + C -0.101109 -0.624046 0.978718 + C 0.865128 0.519193 1.319153 + C 1.660710 1.098040 0.129692 + C 2.460931 0.079158 -0.632783 + C 3.803567 0.014834 -0.666671 + H -2.788804 2.883156 0.102854 + H -1.643322 2.244539 -1.243186 + H -2.546794 0.766291 1.344438 + H -0.676146 0.030024 -1.014058 + H -2.830249 -1.186226 -1.210349 + H -1.442404 -2.931075 0.962482 + H -2.860147 -3.395516 -0.172009 + H 0.467088 -1.507621 0.616702 + H -0.605325 -0.951193 1.914297 + H 0.299118 1.349646 1.793236 + H 1.585359 0.154360 2.082421 + H 2.338352 1.893149 0.506431 + H 0.951483 1.602837 -0.564694 + H 1.885208 -0.677758 -1.197886 + H 4.426540 0.746034 -0.123234 + H 4.332283 -0.763579 -1.239001 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.072365 3.909070 -0.531707 + 1 C 6.0000 0 12.011 -3.802758 1.721605 0.730349 + 2 C 6.0000 0 12.011 -2.224937 -0.507991 -0.121158 + 3 C 6.0000 0 12.011 -3.974126 -2.680671 -0.777046 + 4 C 6.0000 0 12.011 -4.032152 -4.982274 0.297503 + 5 C 6.0000 0 12.011 -0.191068 -1.179276 1.849509 + 6 C 6.0000 0 12.011 1.634855 0.981133 2.492838 + 7 C 6.0000 0 12.011 3.138287 2.074995 0.245082 + 8 C 6.0000 0 12.011 4.650486 0.149587 -1.195787 + 9 C 6.0000 0 12.011 7.187700 0.028032 -1.259826 + 10 H 1.0000 0 1.008 -5.270076 5.448375 0.194366 + 11 H 1.0000 0 1.008 -3.105429 4.241564 -2.349281 + 12 H 1.0000 0 1.008 -4.812743 1.448080 2.540620 + 13 H 1.0000 0 1.008 -1.277731 0.056737 -1.916292 + 14 H 1.0000 0 1.008 -5.348396 -2.241642 -2.287228 + 15 H 1.0000 0 1.008 -2.725749 -5.538929 1.818827 + 16 H 1.0000 0 1.008 -5.404895 -6.416595 -0.325050 + 17 H 1.0000 0 1.008 0.882668 -2.848991 1.165398 + 18 H 1.0000 0 1.008 -1.143898 -1.797494 3.617497 + 19 H 1.0000 0 1.008 0.565251 2.550461 3.388725 + 20 H 1.0000 0 1.008 2.995894 0.291698 3.935205 + 21 H 1.0000 0 1.008 4.418845 3.577533 0.957016 + 22 H 1.0000 0 1.008 1.798042 3.028923 -1.067117 + 23 H 1.0000 0 1.008 3.562527 -1.280777 -2.263676 + 24 H 1.0000 0 1.008 8.364948 1.409800 -0.232879 + 25 H 1.0000 0 1.008 8.186828 -1.442955 -2.341373 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.343993264622 0.00000000 0.00000000 + C 2 1 0 1.514009059621 125.57991926 0.00000000 + C 3 2 1 1.516292827923 108.80621028 248.11617685 + C 4 3 2 1.344505984182 127.15809741 240.38986469 + C 3 2 1 1.540148825080 111.32174810 121.66602437 + C 6 3 2 1.535091313413 114.72383122 302.23394230 + C 7 6 3 1.543642458166 115.64458999 301.60060687 + C 8 7 6 1.503277188143 114.26940661 304.04349302 + C 9 8 7 1.344603064854 125.22198858 247.99318110 + H 1 2 3 1.101292705718 121.65274370 179.38170439 + H 1 2 3 1.103571897624 121.41186514 359.56606894 + H 2 1 3 1.106469594108 119.44646093 180.90963371 + H 3 2 1 1.114872676146 107.01638742 2.73022658 + H 4 3 2 1.105209454590 114.06705385 59.17068139 + H 5 4 3 1.101271246343 122.48882683 359.11877214 + H 5 4 3 1.101053759068 120.86322421 179.45394653 + H 6 3 2 1.111129243468 108.67245075 178.61014519 + H 6 3 2 1.112010341456 108.70304583 63.92872696 + H 7 6 3 1.111203939967 109.30390087 63.85789808 + H 7 6 3 1.111041786376 108.41098489 179.45747812 + H 8 7 6 1.110553589957 108.75730496 181.47432687 + H 8 7 6 1.113550567210 108.79812830 66.44604975 + H 9 8 7 1.106218877254 116.47586748 67.33645566 + H 10 9 8 1.103663251041 121.30070639 359.17865718 + H 10 9 8 1.101375974009 121.75280198 179.45844345 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.539779195971 0.00000000 0.00000000 + C 2 1 0 2.861062486959 125.57991926 0.00000000 + C 3 2 1 2.865378183604 108.80621028 248.11617685 + C 4 3 2 2.540748095522 127.15809741 240.38986469 + C 3 2 1 2.910459484881 111.32174810 121.66602437 + C 6 3 2 2.900902172911 114.72383122 302.23394230 + C 7 6 3 2.917061494627 115.64458999 301.60060687 + C 8 7 6 2.840782188961 114.26940661 304.04349302 + C 9 8 7 2.540931551406 125.22198858 247.99318110 + H 1 2 3 2.081141607092 121.65274370 179.38170439 + H 1 2 3 2.085448655602 121.41186514 359.56606894 + H 2 1 3 2.090924508376 119.44646093 180.90963371 + H 3 2 1 2.106804032108 107.01638742 2.73022658 + H 4 3 2 2.088543189796 114.06705385 59.17068139 + H 5 4 3 2.081101054751 122.48882683 359.11877214 + H 5 4 3 2.080690063362 120.86322421 179.45394653 + H 6 3 2 2.099729969546 108.67245075 178.61014519 + H 6 3 2 2.101395003441 108.70304583 63.92872696 + H 7 6 3 2.099871125472 109.30390087 63.85789808 + H 7 6 3 2.099564699594 108.41098489 179.45747812 + H 8 7 6 2.098642142061 108.75730496 181.47432687 + H 8 7 6 2.104305608300 108.79812830 66.44604975 + H 9 8 7 2.090450722185 116.47586748 67.33645566 + H 10 9 8 2.085621288540 121.30070639 359.17865718 + H 10 9 8 2.081298961358 121.75280198 179.45844345 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} + Group 2 Type H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +Atom 24H basis set group => 2 +Atom 25H basis set group => 2 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +Atom 24H basis set group => 2 +Atom 25H basis set group => 2 +--------------------------------- +AUXILIARY/C BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +Atom 24H basis set group => 2 +Atom 25H basis set group => 2 +---------------------------------- +AUXILIARY/JK BASIS SET INFORMATION +---------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +Atom 24H basis set group => 2 +Atom 25H basis set group => 2 +--------------------------------- +AUXILIARY/X BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +Atom 24H basis set group => 2 +Atom 25H basis set group => 2 + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS + -- RI-GTO INTEGRALS CHOSEN -- +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 26 +Number of basis functions ... 1538 +Number of shells ... 490 +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 ... 7778 + # of shells in Aux-J ... 1814 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 7778 + # of shells in Aux-JK ... 1814 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 7778 + # of shells in Aux-C ... 1814 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 490 + => 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 ... 120295 +Shell pairs after pre-screening ... 77147 +Total number of primitive shell pairs ... 225149 +Primitive shell pairs kept ... 112640 + la=0 lb=0: 11922 shell pairs + la=1 lb=0: 18951 shell pairs + la=1 lb=1: 7682 shell pairs + la=2 lb=0: 11390 shell pairs + la=2 lb=1: 9095 shell pairs + la=2 lb=2: 2705 shell pairs + la=3 lb=0: 5173 shell pairs + la=3 lb=1: 4121 shell pairs + la=3 lb=2: 2391 shell pairs + la=3 lb=3: 574 shell pairs + la=4 lb=0: 1235 shell pairs + la=4 lb=1: 993 shell pairs + la=4 lb=2: 600 shell pairs + la=4 lb=3: 276 shell pairs + la=4 lb=4: 39 shell pairs + +Checking whether 4 symmetric matrices of dimension 1538 fit in memory +:Max Core in MB = 4096.00 + MB in use = 99.91 + MB left = 3996.09 + MB needed = 36.12 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 2.2 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 2.2 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 2.1 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 503.144776028400 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 8.334e-06 +Time for diagonalization ... 0.171 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.124 sec +Total time needed ... 0.307 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 ... 116395 +Total number of batches ... 1833 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4477 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 8.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 213.3 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... PBE + PBE kappa parameter XKappa .... 0.804000 + PBE mue parameter XMuePBE .... 0.219520 + Correlation Functional Correlation .... PBE + PBE beta parameter CBetaPBE .... 0.066725 + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 6.400000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 7778 + + +General Settings: + Integral files IntName .... orca_sscc + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 76 + Basis Dimension Dim .... 1538 + Nuclear Repulsion ENuc .... 503.1447760284 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 ( 0.3 sec) +Making the grid ... done ( 0.1 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.3 sec) + promolecular density results + # of electrons = 76.001762973 + EX = -55.734100391 + EC = -2.452461157 + EX+EC = -58.186561548 +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 ( 1.2 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** +Finished Guess after 2.1 sec +Maximum memory used throughout the entire GUESS-calculation: 180.0 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 -389.9649341841815726 0.00e+00 6.71e-04 3.11e-02 1.54e-01 0.700 6.9 + 2 -390.1038355587458568 -1.39e-01 5.06e-04 1.89e-02 7.50e-02 0.700 6.4 + ***Turning on AO-DIIS*** + 3 -390.1537785401600900 -4.99e-02 2.25e-04 9.04e-03 2.37e-02 0.700 6.7 + 4 -390.1823427805719007 -2.86e-02 4.10e-04 1.51e-02 9.61e-03 0.000 7.8 + 5 -390.2466774019461013 -6.43e-02 9.38e-05 2.70e-03 6.86e-03 0.000 7.8 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -390.2473938795831714 -7.16e-04 3.76e-05 9.53e-04 1.76e-03 8.3 + *** Restarting incremental Fock matrix formation *** + 7 -390.2474505773275837 -5.67e-05 4.85e-05 1.06e-03 4.41e-04 8.8 + 8 -390.2474390143094638 1.16e-05 1.43e-05 4.95e-04 1.26e-03 7.4 + 9 -390.2474577783002019 -1.88e-05 1.63e-05 3.70e-04 2.36e-04 6.6 + 10 -390.2474558072436253 1.97e-06 5.69e-06 1.70e-04 1.26e-04 6.9 + 11 -390.2474594044644505 -3.60e-06 2.30e-06 5.48e-05 1.97e-05 6.0 + 12 -390.2474596269047993 -2.22e-07 8.52e-07 2.53e-05 4.17e-05 5.5 + 13 -390.2474593144775667 3.12e-07 1.47e-06 3.72e-05 1.69e-05 5.4 + 14 -390.2474591821489298 1.32e-07 8.79e-07 2.42e-05 9.20e-06 6.1 + 15 -390.2474595368683481 -3.55e-07 1.34e-06 6.42e-05 2.65e-06 5.8 + 16 -390.2474594379046380 9.90e-08 7.43e-07 2.92e-05 4.78e-06 7.3 + 17 -390.2474595851787740 -1.47e-07 1.03e-06 3.36e-05 1.84e-06 6.5 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 17 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -390.24745961584512 Eh -10619.17324 eV + +Components: +Nuclear Repulsion : 503.14477602839958 Eh 13691.26541 eV +Electronic Energy : -893.39223564424469 Eh -24310.43865 eV +One Electron Energy: -1522.23285323255277 Eh -41422.06179 eV +Two Electron Energy: 628.84061758830808 Eh 17111.62314 eV + +Virial components: +Potential Energy : -778.18592900479189 Eh -21175.51567 eV +Kinetic Energy : 387.93846938894671 Eh 10556.34243 eV +Virial Ratio : 2.00595194962370 + +DFT components: +N(Alpha) : 37.999954134476 electrons +N(Beta) : 37.999954134476 electrons +N(Total) : 75.999908268953 electrons +E(X) : -57.090335757338 Eh +E(C) : -2.448093651332 Eh +E(XC) : -59.538429408670 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.4727e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.3609e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.0315e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.7563e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.8385e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 7.0310e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.905217 -269.5346 + 1 2.0000 -9.898199 -269.3437 + 2 2.0000 -9.896207 -269.2895 + 3 2.0000 -9.891908 -269.1725 + 4 2.0000 -9.889579 -269.1091 + 5 2.0000 -9.888959 -269.0923 + 6 2.0000 -9.887548 -269.0539 + 7 2.0000 -9.886670 -269.0300 + 8 2.0000 -9.883495 -268.9436 + 9 2.0000 -9.880428 -268.8601 + 10 2.0000 -0.759761 -20.6742 + 11 2.0000 -0.724866 -19.7246 + 12 2.0000 -0.685329 -18.6488 + 13 2.0000 -0.678100 -18.4520 + 14 2.0000 -0.630295 -17.1512 + 15 2.0000 -0.591681 -16.1005 + 16 2.0000 -0.537538 -14.6271 + 17 2.0000 -0.513688 -13.9781 + 18 2.0000 -0.491469 -13.3735 + 19 2.0000 -0.476307 -12.9610 + 20 2.0000 -0.430954 -11.7269 + 21 2.0000 -0.422050 -11.4846 + 22 2.0000 -0.415014 -11.2931 + 23 2.0000 -0.396067 -10.7775 + 24 2.0000 -0.387814 -10.5529 + 25 2.0000 -0.382813 -10.4169 + 26 2.0000 -0.368120 -10.0171 + 27 2.0000 -0.345648 -9.4056 + 28 2.0000 -0.332373 -9.0443 + 29 2.0000 -0.328070 -8.9272 + 30 2.0000 -0.310952 -8.4614 + 31 2.0000 -0.303946 -8.2708 + 32 2.0000 -0.293872 -7.9967 + 33 2.0000 -0.284614 -7.7447 + 34 2.0000 -0.278533 -7.5793 + 35 2.0000 -0.243475 -6.6253 + 36 2.0000 -0.231659 -6.3038 + 37 2.0000 -0.226638 -6.1671 + 38 0.0000 -0.050275 -1.3681 + 39 0.0000 -0.033311 -0.9064 + 40 0.0000 -0.017832 -0.4852 + 41 0.0000 -0.007285 -0.1982 + 42 0.0000 -0.004377 -0.1191 + 43 0.0000 0.000367 0.0100 + 44 0.0000 0.004527 0.1232 + 45 0.0000 0.017969 0.4890 + 46 0.0000 0.021911 0.5962 + 47 0.0000 0.028341 0.7712 + 48 0.0000 0.034012 0.9255 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.236723 + 1 C : -0.124876 + 2 C : 0.061200 + 3 C : -0.121292 + 4 C : -0.237872 + 5 C : -0.228515 + 6 C : -0.211017 + 7 C : -0.170910 + 8 C : -0.107482 + 9 C : -0.224942 + 10 H : 0.098254 + 11 H : 0.091518 + 12 H : 0.097887 + 13 H : 0.066685 + 14 H : 0.096409 + 15 H : 0.094436 + 16 H : 0.107568 + 17 H : 0.117917 + 18 H : 0.125554 + 19 H : 0.125368 + 20 H : 0.110800 + 21 H : 0.099606 + 22 H : 0.099310 + 23 H : 0.082362 + 24 H : 0.086961 + 25 H : 0.101795 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.251880 s : 3.251880 + pz : 0.980748 p : 2.921375 + px : 0.984472 + py : 0.956155 + dz2 : 0.014204 d : 0.057578 + dxz : 0.007590 + dyz : 0.011670 + dx2y2 : 0.008469 + dxy : 0.015644 + f0 : 0.000354 f : 0.005450 + f+1 : 0.000649 + f-1 : 0.001202 + f+2 : 0.000615 + f-2 : 0.001061 + f+3 : 0.000992 + f-3 : 0.000576 + g0 : 0.000032 g : 0.000439 + g+1 : 0.000053 + g-1 : 0.000066 + g+2 : 0.000057 + g-2 : 0.000025 + g+3 : 0.000076 + g-3 : 0.000056 + g+4 : 0.000044 + g-4 : 0.000029 + + 1 C s : 3.197861 s : 3.197861 + pz : 0.975752 p : 2.811532 + px : 0.950191 + py : 0.885589 + dz2 : 0.021729 d : 0.107050 + dxz : 0.016735 + dyz : 0.020534 + dx2y2 : 0.022867 + dxy : 0.025185 + f0 : 0.000494 f : 0.007963 + f+1 : 0.000846 + f-1 : 0.001724 + f+2 : 0.000857 + f-2 : 0.001447 + f+3 : 0.001245 + f-3 : 0.001349 + g0 : 0.000038 g : 0.000470 + g+1 : 0.000049 + g-1 : 0.000059 + g+2 : 0.000063 + g-2 : 0.000034 + g+3 : 0.000076 + g-3 : 0.000060 + g+4 : 0.000050 + g-4 : 0.000040 + + 2 C s : 3.121849 s : 3.121849 + pz : 0.942798 p : 2.649596 + px : 0.864576 + py : 0.842221 + dz2 : 0.029470 d : 0.157994 + dxz : 0.030078 + dyz : 0.027627 + dx2y2 : 0.031337 + dxy : 0.039482 + f0 : 0.000998 f : 0.008895 + f+1 : 0.001364 + f-1 : 0.000927 + f+2 : 0.000842 + f-2 : 0.001676 + f+3 : 0.001146 + f-3 : 0.001941 + g0 : 0.000035 g : 0.000466 + g+1 : 0.000071 + g-1 : 0.000028 + g+2 : 0.000027 + g-2 : 0.000084 + g+3 : 0.000065 + g-3 : 0.000048 + g+4 : 0.000054 + g-4 : 0.000053 + + 3 C s : 3.209498 s : 3.209498 + pz : 0.958614 p : 2.803539 + px : 0.962478 + py : 0.882447 + dz2 : 0.013787 d : 0.099921 + dxz : 0.016173 + dyz : 0.022170 + dx2y2 : 0.021161 + dxy : 0.026629 + f0 : 0.000559 f : 0.007866 + f+1 : 0.000544 + f-1 : 0.001481 + f+2 : 0.000977 + f-2 : 0.001449 + f+3 : 0.001479 + f-3 : 0.001376 + g0 : 0.000040 g : 0.000468 + g+1 : 0.000015 + g-1 : 0.000045 + g+2 : 0.000075 + g-2 : 0.000028 + g+3 : 0.000069 + g-3 : 0.000068 + g+4 : 0.000067 + g-4 : 0.000061 + + 4 C s : 3.235979 s : 3.235979 + pz : 0.986023 p : 2.937337 + px : 0.993128 + py : 0.958185 + dz2 : 0.008789 d : 0.058668 + dxz : 0.008535 + dyz : 0.013014 + dx2y2 : 0.008874 + dxy : 0.019456 + f0 : 0.000348 f : 0.005448 + f+1 : 0.000432 + f-1 : 0.001164 + f+2 : 0.000793 + f-2 : 0.001026 + f+3 : 0.001044 + f-3 : 0.000642 + g0 : 0.000032 g : 0.000441 + g+1 : 0.000019 + g-1 : 0.000046 + g+2 : 0.000066 + g-2 : 0.000026 + g+3 : 0.000058 + g-3 : 0.000076 + g+4 : 0.000068 + g-4 : 0.000048 + + 5 C s : 3.242371 s : 3.242371 + pz : 0.965555 p : 2.854782 + px : 0.941829 + py : 0.947398 + dz2 : 0.020656 d : 0.123833 + dxz : 0.031027 + dyz : 0.019075 + dx2y2 : 0.025899 + dxy : 0.027177 + f0 : 0.000855 f : 0.007092 + f+1 : 0.001210 + f-1 : 0.000617 + f+2 : 0.000788 + f-2 : 0.001470 + f+3 : 0.001071 + f-3 : 0.001080 + g0 : 0.000028 g : 0.000438 + g+1 : 0.000071 + g-1 : 0.000031 + g+2 : 0.000026 + g-2 : 0.000080 + g+3 : 0.000066 + g-3 : 0.000045 + g+4 : 0.000044 + g-4 : 0.000047 + + 6 C s : 3.262610 s : 3.262610 + pz : 0.936873 p : 2.822499 + px : 0.944324 + py : 0.941302 + dz2 : 0.016272 d : 0.118515 + dxz : 0.030474 + dyz : 0.024446 + dx2y2 : 0.016561 + dxy : 0.030762 + f0 : 0.001074 f : 0.006957 + f+1 : 0.000852 + f-1 : 0.000781 + f+2 : 0.000862 + f-2 : 0.001467 + f+3 : 0.000914 + f-3 : 0.001006 + g0 : 0.000033 g : 0.000435 + g+1 : 0.000046 + g-1 : 0.000030 + g+2 : 0.000028 + g-2 : 0.000091 + g+3 : 0.000072 + g-3 : 0.000060 + g+4 : 0.000038 + g-4 : 0.000039 + + 7 C s : 3.223518 s : 3.223518 + pz : 0.919472 p : 2.827815 + px : 0.974279 + py : 0.934064 + dz2 : 0.019275 d : 0.112326 + dxz : 0.032996 + dyz : 0.022233 + dx2y2 : 0.012429 + dxy : 0.025393 + f0 : 0.000905 f : 0.006805 + f+1 : 0.000943 + f-1 : 0.000925 + f+2 : 0.001218 + f-2 : 0.001359 + f+3 : 0.000715 + f-3 : 0.000742 + g0 : 0.000027 g : 0.000446 + g+1 : 0.000041 + g-1 : 0.000032 + g+2 : 0.000021 + g-2 : 0.000104 + g+3 : 0.000082 + g-3 : 0.000085 + g+4 : 0.000032 + g-4 : 0.000021 + + 8 C s : 3.197409 s : 3.197409 + pz : 0.942977 p : 2.796623 + px : 0.904212 + py : 0.949434 + dz2 : 0.010333 d : 0.105120 + dxz : 0.028073 + dyz : 0.009050 + dx2y2 : 0.021169 + dxy : 0.036495 + f0 : 0.000900 f : 0.007859 + f+1 : 0.000729 + f-1 : 0.000723 + f+2 : 0.001669 + f-2 : 0.000832 + f+3 : 0.000957 + f-3 : 0.002050 + g0 : 0.000029 g : 0.000472 + g+1 : 0.000054 + g-1 : 0.000015 + g+2 : 0.000028 + g-2 : 0.000040 + g+3 : 0.000101 + g-3 : 0.000028 + g+4 : 0.000087 + g-4 : 0.000089 + + 9 C s : 3.230558 s : 3.230558 + pz : 0.991290 p : 2.927650 + px : 0.938620 + py : 0.997741 + dz2 : 0.002655 d : 0.060871 + dxz : 0.018825 + dyz : 0.005520 + dx2y2 : 0.008022 + dxy : 0.025850 + f0 : 0.000880 f : 0.005424 + f+1 : 0.000360 + f-1 : 0.000225 + f+2 : 0.001132 + f-2 : 0.000774 + f+3 : 0.000729 + f-3 : 0.001324 + g0 : 0.000023 g : 0.000439 + g+1 : 0.000053 + g-1 : 0.000011 + g+2 : 0.000027 + g-2 : 0.000025 + g+3 : 0.000105 + g-3 : 0.000018 + g+4 : 0.000089 + g-4 : 0.000088 + + 10 H s : 0.853776 s : 0.853776 + pz : 0.013176 p : 0.044153 + px : 0.016746 + py : 0.014230 + dz2 : 0.000494 d : 0.003789 + dxz : 0.000574 + dyz : 0.000756 + dx2y2 : 0.001284 + dxy : 0.000682 + f0 : 0.000001 f : 0.000029 + f+1 : 0.000003 + f-1 : 0.000004 + f+2 : 0.000004 + f-2 : 0.000004 + f+3 : 0.000002 + f-3 : 0.000011 + + 11 H s : 0.859767 s : 0.859767 + pz : 0.015318 p : 0.044909 + px : 0.017827 + py : 0.011765 + dz2 : 0.001052 d : 0.003777 + dxz : 0.000915 + dyz : 0.001087 + dx2y2 : 0.000305 + dxy : 0.000418 + f0 : 0.000011 f : 0.000029 + f+1 : 0.000002 + f-1 : 0.000005 + f+2 : 0.000004 + f-2 : 0.000006 + f+3 : 0.000001 + f-3 : 0.000001 + + 12 H s : 0.855558 s : 0.855558 + pz : 0.015928 p : 0.042882 + px : 0.015474 + py : 0.011481 + dz2 : 0.001049 d : 0.003646 + dxz : 0.000715 + dyz : 0.001111 + dx2y2 : 0.000316 + dxy : 0.000455 + f0 : 0.000011 f : 0.000027 + f+1 : 0.000000 + f-1 : 0.000005 + f+2 : 0.000004 + f-2 : 0.000006 + f+3 : 0.000000 + f-3 : 0.000001 + + 13 H s : 0.876947 s : 0.876947 + pz : 0.016348 p : 0.051599 + px : 0.017776 + py : 0.017475 + dz2 : 0.001316 d : 0.004730 + dxz : 0.001083 + dyz : 0.001068 + dx2y2 : 0.000485 + dxy : 0.000778 + f0 : 0.000011 f : 0.000039 + f+1 : 0.000006 + f-1 : 0.000006 + f+2 : 0.000006 + f-2 : 0.000007 + f+3 : 0.000002 + f-3 : 0.000002 + + 14 H s : 0.857194 s : 0.857194 + pz : 0.015426 p : 0.042661 + px : 0.015048 + py : 0.012187 + dz2 : 0.001137 d : 0.003708 + dxz : 0.000491 + dyz : 0.000789 + dx2y2 : 0.000573 + dxy : 0.000718 + f0 : 0.000007 f : 0.000028 + f+1 : 0.000004 + f-1 : 0.000003 + f+2 : 0.000004 + f-2 : 0.000006 + f+3 : 0.000002 + f-3 : 0.000002 + + 15 H s : 0.855240 s : 0.855240 + pz : 0.016436 p : 0.046391 + px : 0.017946 + py : 0.012009 + dz2 : 0.001167 d : 0.003905 + dxz : 0.000627 + dyz : 0.000792 + dx2y2 : 0.000587 + dxy : 0.000731 + f0 : 0.000008 f : 0.000029 + f+1 : 0.000005 + f-1 : 0.000003 + f+2 : 0.000005 + f-2 : 0.000005 + f+3 : 0.000002 + f-3 : 0.000002 + + 16 H s : 0.845402 s : 0.845402 + pz : 0.015121 p : 0.043231 + px : 0.015110 + py : 0.013000 + dz2 : 0.000378 d : 0.003770 + dxz : 0.000706 + dyz : 0.000733 + dx2y2 : 0.001365 + dxy : 0.000589 + f0 : 0.000002 f : 0.000029 + f+1 : 0.000003 + f-1 : 0.000003 + f+2 : 0.000003 + f-2 : 0.000005 + f+3 : 0.000004 + f-3 : 0.000008 + + 17 H s : 0.837344 s : 0.837344 + pz : 0.014023 p : 0.040554 + px : 0.015624 + py : 0.010907 + dz2 : 0.000551 d : 0.004148 + dxz : 0.000717 + dyz : 0.000848 + dx2y2 : 0.001164 + dxy : 0.000868 + f0 : 0.000002 f : 0.000037 + f+1 : 0.000004 + f-1 : 0.000006 + f+2 : 0.000004 + f-2 : 0.000007 + f+3 : 0.000003 + f-3 : 0.000011 + + 18 H s : 0.831462 s : 0.831462 + pz : 0.010358 p : 0.038954 + px : 0.014499 + py : 0.014097 + dz2 : 0.001083 d : 0.003994 + dxz : 0.000928 + dyz : 0.000908 + dx2y2 : 0.000424 + dxy : 0.000651 + f0 : 0.000010 f : 0.000036 + f+1 : 0.000006 + f-1 : 0.000005 + f+2 : 0.000007 + f-2 : 0.000006 + f+3 : 0.000001 + f-3 : 0.000001 + + 19 H s : 0.830266 s : 0.830266 + pz : 0.014095 p : 0.040235 + px : 0.015430 + py : 0.010710 + dz2 : 0.000763 d : 0.004094 + dxz : 0.000734 + dyz : 0.000662 + dx2y2 : 0.001159 + dxy : 0.000777 + f0 : 0.000001 f : 0.000037 + f+1 : 0.000005 + f-1 : 0.000007 + f+2 : 0.000006 + f-2 : 0.000004 + f+3 : 0.000004 + f-3 : 0.000009 + + 20 H s : 0.846459 s : 0.846459 + pz : 0.012318 p : 0.038658 + px : 0.012911 + py : 0.013429 + dz2 : 0.001242 d : 0.004046 + dxz : 0.000530 + dyz : 0.000697 + dx2y2 : 0.000666 + dxy : 0.000911 + f0 : 0.000006 f : 0.000037 + f+1 : 0.000006 + f-1 : 0.000004 + f+2 : 0.000007 + f-2 : 0.000006 + f+3 : 0.000004 + f-3 : 0.000004 + + 21 H s : 0.857850 s : 0.857850 + pz : 0.014251 p : 0.038313 + px : 0.012927 + py : 0.011135 + dz2 : 0.000482 d : 0.004192 + dxz : 0.000879 + dyz : 0.000918 + dx2y2 : 0.001410 + dxy : 0.000504 + f0 : 0.000003 f : 0.000038 + f+1 : 0.000004 + f-1 : 0.000005 + f+2 : 0.000006 + f-2 : 0.000007 + f+3 : 0.000005 + f-3 : 0.000009 + + 22 H s : 0.853062 s : 0.853062 + pz : 0.011093 p : 0.043345 + px : 0.018512 + py : 0.013739 + dz2 : 0.001128 d : 0.004246 + dxz : 0.000704 + dyz : 0.000608 + dx2y2 : 0.000931 + dxy : 0.000874 + f0 : 0.000003 f : 0.000038 + f+1 : 0.000007 + f-1 : 0.000005 + f+2 : 0.000010 + f-2 : 0.000004 + f+3 : 0.000005 + f-3 : 0.000003 + + 23 H s : 0.869419 s : 0.869419 + pz : 0.014974 p : 0.044451 + px : 0.013886 + py : 0.015590 + dz2 : 0.000758 d : 0.003740 + dxz : 0.000643 + dyz : 0.000592 + dx2y2 : 0.001073 + dxy : 0.000673 + f0 : -0.000000 f : 0.000028 + f+1 : 0.000005 + f-1 : 0.000007 + f+2 : 0.000005 + f-2 : 0.000002 + f+3 : 0.000004 + f-3 : 0.000005 + + 24 H s : 0.864860 s : 0.864860 + pz : 0.017364 p : 0.044405 + px : 0.011219 + py : 0.015823 + dz2 : 0.000757 d : 0.003745 + dxz : 0.000616 + dyz : 0.000657 + dx2y2 : 0.001097 + dxy : 0.000619 + f0 : 0.000000 f : 0.000028 + f+1 : 0.000006 + f-1 : 0.000007 + f+2 : 0.000006 + f-2 : 0.000002 + f+3 : 0.000004 + f-3 : 0.000004 + + 25 H s : 0.850090 s : 0.850090 + pz : 0.017081 p : 0.044316 + px : 0.011514 + py : 0.015720 + dz2 : 0.000819 d : 0.003771 + dxz : 0.000571 + dyz : 0.000680 + dx2y2 : 0.001009 + dxy : 0.000691 + f0 : 0.000000 f : 0.000028 + f+1 : 0.000005 + f-1 : 0.000008 + f+2 : 0.000006 + f-2 : 0.000002 + f+3 : 0.000003 + f-3 : 0.000005 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.256059 + 1 C : 0.084162 + 2 C : -0.065677 + 3 C : 0.091522 + 4 C : 0.251930 + 5 C : 0.135264 + 6 C : 0.148088 + 7 C : 0.119332 + 8 C : 0.070037 + 9 C : 0.247059 + 10 H : -0.109531 + 11 H : -0.107473 + 12 H : -0.076167 + 13 H : -0.055327 + 14 H : -0.081077 + 15 H : -0.111021 + 16 H : -0.108833 + 17 H : -0.061628 + 18 H : -0.058419 + 19 H : -0.065618 + 20 H : -0.063658 + 21 H : -0.062262 + 22 H : -0.067460 + 23 H : -0.088486 + 24 H : -0.109154 + 25 H : -0.111661 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.621737 s : 2.621737 + pz : 0.926769 p : 2.754573 + px : 0.854436 + py : 0.973369 + dz2 : 0.080335 d : 0.334828 + dxz : 0.038652 + dyz : 0.088216 + dx2y2 : 0.048133 + dxy : 0.079492 + f0 : 0.002170 f : 0.031043 + f+1 : 0.002207 + f-1 : 0.009129 + f+2 : 0.004542 + f-2 : 0.004413 + f+3 : 0.005950 + f-3 : 0.002632 + g0 : 0.000106 g : 0.001760 + g+1 : 0.000137 + g-1 : 0.000229 + g+2 : 0.000353 + g-2 : 0.000044 + g+3 : 0.000310 + g-3 : 0.000133 + g+4 : 0.000238 + g-4 : 0.000209 + + 1 C s : 2.607512 s : 2.607512 + pz : 0.921614 p : 2.714648 + px : 0.825999 + py : 0.967034 + dz2 : 0.106825 d : 0.543127 + dxz : 0.076857 + dyz : 0.120344 + dx2y2 : 0.115635 + dxy : 0.123466 + f0 : 0.003149 f : 0.048098 + f+1 : 0.003891 + f-1 : 0.012469 + f+2 : 0.006089 + f-2 : 0.007206 + f+3 : 0.008014 + f-3 : 0.007279 + g0 : 0.000187 g : 0.002453 + g+1 : 0.000164 + g-1 : 0.000238 + g+2 : 0.000388 + g-2 : 0.000167 + g+3 : 0.000365 + g-3 : 0.000213 + g+4 : 0.000398 + g-4 : 0.000334 + + 2 C s : 2.540152 s : 2.540152 + pz : 0.918083 p : 2.753915 + px : 0.916882 + py : 0.918951 + dz2 : 0.128643 d : 0.701320 + dxz : 0.150585 + dyz : 0.118763 + dx2y2 : 0.130968 + dxy : 0.172362 + f0 : 0.008269 f : 0.068227 + f+1 : 0.009244 + f-1 : 0.008531 + f+2 : 0.007792 + f-2 : 0.011112 + f+3 : 0.009809 + f-3 : 0.013470 + g0 : 0.000177 g : 0.002063 + g+1 : 0.000246 + g-1 : 0.000155 + g+2 : 0.000130 + g-2 : 0.000264 + g+3 : 0.000276 + g-3 : 0.000222 + g+4 : 0.000263 + g-4 : 0.000330 + + 3 C s : 2.610220 s : 2.610220 + pz : 0.877312 p : 2.715378 + px : 0.858785 + py : 0.979281 + dz2 : 0.066791 d : 0.533663 + dxz : 0.079744 + dyz : 0.120333 + dx2y2 : 0.126561 + dxy : 0.140234 + f0 : 0.003489 f : 0.046750 + f+1 : 0.002631 + f-1 : 0.009407 + f+2 : 0.005640 + f-2 : 0.007521 + f+3 : 0.010075 + f-3 : 0.007987 + g0 : 0.000267 g : 0.002466 + g+1 : 0.000144 + g-1 : 0.000244 + g+2 : 0.000337 + g-2 : 0.000103 + g+3 : 0.000368 + g-3 : 0.000249 + g+4 : 0.000344 + g-4 : 0.000410 + + 4 C s : 2.619417 s : 2.619417 + pz : 0.889749 p : 2.758406 + px : 0.886708 + py : 0.981949 + dz2 : 0.048895 d : 0.337334 + dxz : 0.041694 + dyz : 0.084069 + dx2y2 : 0.057974 + dxy : 0.104701 + f0 : 0.001929 f : 0.031148 + f+1 : 0.001618 + f-1 : 0.007359 + f+2 : 0.004433 + f-2 : 0.004521 + f+3 : 0.007468 + f-3 : 0.003820 + g0 : 0.000188 g : 0.001764 + g+1 : 0.000101 + g-1 : 0.000193 + g+2 : 0.000316 + g-2 : 0.000037 + g+3 : 0.000292 + g-3 : 0.000199 + g+4 : 0.000211 + g-4 : 0.000227 + + 5 C s : 2.532044 s : 2.532044 + pz : 0.909517 p : 2.727144 + px : 0.905009 + py : 0.912618 + dz2 : 0.099924 d : 0.552387 + dxz : 0.128624 + dyz : 0.089662 + dx2y2 : 0.095502 + dxy : 0.138674 + f0 : 0.006673 f : 0.051763 + f+1 : 0.007860 + f-1 : 0.005762 + f+2 : 0.006830 + f-2 : 0.008371 + f+3 : 0.008096 + f-3 : 0.008171 + g0 : 0.000085 g : 0.001397 + g+1 : 0.000218 + g-1 : 0.000121 + g+2 : 0.000107 + g-2 : 0.000156 + g+3 : 0.000207 + g-3 : 0.000161 + g+4 : 0.000128 + g-4 : 0.000214 + + 6 C s : 2.539205 s : 2.539205 + pz : 0.896650 p : 2.712685 + px : 0.911716 + py : 0.904319 + dz2 : 0.079881 d : 0.547750 + dxz : 0.137424 + dyz : 0.115826 + dx2y2 : 0.082580 + dxy : 0.132039 + f0 : 0.008099 f : 0.050910 + f+1 : 0.006422 + f-1 : 0.006170 + f+2 : 0.007064 + f-2 : 0.008592 + f+3 : 0.006807 + f-3 : 0.007755 + g0 : 0.000138 g : 0.001362 + g+1 : 0.000147 + g-1 : 0.000151 + g+2 : 0.000164 + g-2 : 0.000151 + g+3 : 0.000169 + g-3 : 0.000130 + g+4 : 0.000119 + g-4 : 0.000194 + + 7 C s : 2.540148 s : 2.540148 + pz : 0.903455 p : 2.739282 + px : 0.922513 + py : 0.913314 + dz2 : 0.092631 d : 0.547487 + dxz : 0.134762 + dyz : 0.124529 + dx2y2 : 0.062457 + dxy : 0.133108 + f0 : 0.007763 f : 0.052329 + f+1 : 0.007079 + f-1 : 0.007524 + f+2 : 0.008519 + f-2 : 0.007971 + f+3 : 0.006644 + f-3 : 0.006829 + g0 : 0.000143 g : 0.001422 + g+1 : 0.000173 + g-1 : 0.000149 + g+2 : 0.000174 + g-2 : 0.000182 + g+3 : 0.000157 + g-3 : 0.000211 + g+4 : 0.000113 + g-4 : 0.000120 + + 8 C s : 2.612353 s : 2.612353 + pz : 0.830822 p : 2.727836 + px : 1.024283 + py : 0.872731 + dz2 : 0.053384 d : 0.539581 + dxz : 0.135441 + dyz : 0.058416 + dx2y2 : 0.118431 + dxy : 0.173909 + f0 : 0.005076 f : 0.047751 + f+1 : 0.004908 + f-1 : 0.003914 + f+2 : 0.008932 + f-2 : 0.004256 + f+3 : 0.006471 + f-3 : 0.014194 + g0 : 0.000234 g : 0.002442 + g+1 : 0.000347 + g-1 : 0.000090 + g+2 : 0.000113 + g-2 : 0.000352 + g+3 : 0.000393 + g-3 : 0.000173 + g+4 : 0.000297 + g-4 : 0.000443 + + 9 C s : 2.625266 s : 2.625266 + pz : 0.851235 p : 2.757893 + px : 1.006208 + py : 0.900450 + dz2 : 0.019689 d : 0.336994 + dxz : 0.092579 + dyz : 0.023173 + dx2y2 : 0.069122 + dxy : 0.132431 + f0 : 0.004448 f : 0.031026 + f+1 : 0.002515 + f-1 : 0.000856 + f+2 : 0.005398 + f-2 : 0.002678 + f+3 : 0.005075 + f-3 : 0.010057 + g0 : 0.000150 g : 0.001762 + g+1 : 0.000323 + g-1 : 0.000031 + g+2 : 0.000086 + g-2 : 0.000215 + g+3 : 0.000314 + g-3 : 0.000029 + g+4 : 0.000218 + g-4 : 0.000396 + + 10 H s : 0.812784 s : 0.812784 + pz : 0.068062 p : 0.237333 + px : 0.083690 + py : 0.085581 + dz2 : 0.008456 d : 0.057825 + dxz : 0.008174 + dyz : 0.011301 + dx2y2 : 0.017396 + dxy : 0.012499 + f0 : 0.000111 f : 0.001590 + f+1 : 0.000155 + f-1 : 0.000247 + f+2 : 0.000149 + f-2 : 0.000268 + f+3 : 0.000257 + f-3 : 0.000403 + + 11 H s : 0.807473 s : 0.807473 + pz : 0.104668 p : 0.240057 + px : 0.077723 + py : 0.057666 + dz2 : 0.017650 d : 0.058359 + dxz : 0.014443 + dyz : 0.016576 + dx2y2 : 0.004357 + dxy : 0.005333 + f0 : 0.000448 f : 0.001584 + f+1 : 0.000285 + f-1 : 0.000301 + f+2 : 0.000223 + f-2 : 0.000264 + f+3 : 0.000030 + f-3 : 0.000033 + + 12 H s : 0.787867 s : 0.787867 + pz : 0.103385 p : 0.227453 + px : 0.071444 + py : 0.052625 + dz2 : 0.017481 d : 0.059236 + dxz : 0.015395 + dyz : 0.016193 + dx2y2 : 0.004583 + dxy : 0.005584 + f0 : 0.000433 f : 0.001611 + f+1 : 0.000310 + f-1 : 0.000288 + f+2 : 0.000234 + f-2 : 0.000276 + f+3 : 0.000032 + f-3 : 0.000037 + + 13 H s : 0.751287 s : 0.751287 + pz : 0.100451 p : 0.237548 + px : 0.071087 + py : 0.066010 + dz2 : 0.019637 d : 0.064794 + dxz : 0.016572 + dyz : 0.015728 + dx2y2 : 0.004993 + dxy : 0.007864 + f0 : 0.000448 f : 0.001698 + f+1 : 0.000335 + f-1 : 0.000278 + f+2 : 0.000254 + f-2 : 0.000291 + f+3 : 0.000047 + f-3 : 0.000045 + + 14 H s : 0.791085 s : 0.791085 + pz : 0.089368 p : 0.228975 + px : 0.084744 + py : 0.054863 + dz2 : 0.015547 d : 0.059400 + dxz : 0.013323 + dyz : 0.011704 + dx2y2 : 0.008880 + dxy : 0.009945 + f0 : 0.000266 f : 0.001617 + f+1 : 0.000336 + f-1 : 0.000137 + f+2 : 0.000311 + f-2 : 0.000333 + f+3 : 0.000120 + f-3 : 0.000114 + + 15 H s : 0.802851 s : 0.802851 + pz : 0.094859 p : 0.247958 + px : 0.089904 + py : 0.063195 + dz2 : 0.016006 d : 0.058619 + dxz : 0.012139 + dyz : 0.012274 + dx2y2 : 0.008579 + dxy : 0.009622 + f0 : 0.000277 f : 0.001593 + f+1 : 0.000304 + f-1 : 0.000166 + f+2 : 0.000308 + f-2 : 0.000317 + f+3 : 0.000119 + f-3 : 0.000101 + + 16 H s : 0.811203 s : 0.811203 + pz : 0.068623 p : 0.237956 + px : 0.088437 + py : 0.080897 + dz2 : 0.007046 d : 0.058076 + dxz : 0.009760 + dyz : 0.010057 + dx2y2 : 0.018751 + dxy : 0.012463 + f0 : 0.000131 f : 0.001598 + f+1 : 0.000159 + f-1 : 0.000182 + f+2 : 0.000123 + f-2 : 0.000293 + f+3 : 0.000335 + f-3 : 0.000375 + + 17 H s : 0.762265 s : 0.762265 + pz : 0.068355 p : 0.235096 + px : 0.072685 + py : 0.094055 + dz2 : 0.008576 d : 0.062608 + dxz : 0.008674 + dyz : 0.012786 + dx2y2 : 0.017961 + dxy : 0.014611 + f0 : 0.000115 f : 0.001659 + f+1 : 0.000142 + f-1 : 0.000257 + f+2 : 0.000164 + f-2 : 0.000275 + f+3 : 0.000254 + f-3 : 0.000453 + + 18 H s : 0.762637 s : 0.762637 + pz : 0.096158 p : 0.231570 + px : 0.069459 + py : 0.065953 + dz2 : 0.018722 d : 0.062552 + dxz : 0.015379 + dyz : 0.015725 + dx2y2 : 0.005088 + dxy : 0.007638 + f0 : 0.000419 f : 0.001661 + f+1 : 0.000298 + f-1 : 0.000291 + f+2 : 0.000261 + f-2 : 0.000299 + f+3 : 0.000047 + f-3 : 0.000046 + + 19 H s : 0.766409 s : 0.766409 + pz : 0.070100 p : 0.235328 + px : 0.076610 + py : 0.088618 + dz2 : 0.009856 d : 0.062228 + dxz : 0.009437 + dyz : 0.013210 + dx2y2 : 0.016314 + dxy : 0.013411 + f0 : 0.000095 f : 0.001653 + f+1 : 0.000173 + f-1 : 0.000283 + f+2 : 0.000250 + f-2 : 0.000280 + f+3 : 0.000210 + f-3 : 0.000361 + + 20 H s : 0.770437 s : 0.770437 + pz : 0.083091 p : 0.229435 + px : 0.079865 + py : 0.066480 + dz2 : 0.017357 d : 0.062129 + dxz : 0.013022 + dyz : 0.010690 + dx2y2 : 0.009386 + dxy : 0.011674 + f0 : 0.000233 f : 0.001656 + f+1 : 0.000366 + f-1 : 0.000176 + f+2 : 0.000321 + f-2 : 0.000291 + f+3 : 0.000142 + f-3 : 0.000128 + + 21 H s : 0.769165 s : 0.769165 + pz : 0.065564 p : 0.229064 + px : 0.077772 + py : 0.085728 + dz2 : 0.007713 d : 0.062368 + dxz : 0.010530 + dyz : 0.012137 + dx2y2 : 0.019019 + dxy : 0.012970 + f0 : 0.000121 f : 0.001666 + f+1 : 0.000159 + f-1 : 0.000206 + f+2 : 0.000213 + f-2 : 0.000287 + f+3 : 0.000307 + f-3 : 0.000373 + + 22 H s : 0.764037 s : 0.764037 + pz : 0.080020 p : 0.239602 + px : 0.085673 + py : 0.073910 + dz2 : 0.014853 d : 0.062179 + dxz : 0.012088 + dyz : 0.011304 + dx2y2 : 0.011722 + dxy : 0.012213 + f0 : 0.000142 f : 0.001642 + f+1 : 0.000301 + f-1 : 0.000228 + f+2 : 0.000347 + f-2 : 0.000271 + f+3 : 0.000204 + f-3 : 0.000150 + + 23 H s : 0.793023 s : 0.793023 + pz : 0.075879 p : 0.234586 + px : 0.071395 + py : 0.087312 + dz2 : 0.010673 d : 0.059268 + dxz : 0.009453 + dyz : 0.011677 + dx2y2 : 0.015421 + dxy : 0.012043 + f0 : 0.000085 f : 0.001609 + f+1 : 0.000185 + f-1 : 0.000274 + f+2 : 0.000308 + f-2 : 0.000244 + f+3 : 0.000213 + f-3 : 0.000300 + + 24 H s : 0.810862 s : 0.810862 + pz : 0.079145 p : 0.238551 + px : 0.070595 + py : 0.088811 + dz2 : 0.010682 d : 0.058158 + dxz : 0.009534 + dyz : 0.010364 + dx2y2 : 0.015770 + dxy : 0.011809 + f0 : 0.000079 f : 0.001582 + f+1 : 0.000210 + f-1 : 0.000247 + f+2 : 0.000281 + f-2 : 0.000237 + f+3 : 0.000232 + f-3 : 0.000296 + + 25 H s : 0.814418 s : 0.814418 + pz : 0.080742 p : 0.237882 + px : 0.065428 + py : 0.091711 + dz2 : 0.011235 d : 0.057772 + dxz : 0.008851 + dyz : 0.011171 + dx2y2 : 0.014408 + dxy : 0.012107 + f0 : 0.000083 f : 0.001589 + f+1 : 0.000170 + f-1 : 0.000301 + f+2 : 0.000290 + f-2 : 0.000248 + f+3 : 0.000201 + f-3 : 0.000295 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.2367 6.0000 -0.2367 3.9050 3.9050 -0.0000 + 1 C 6.1249 6.0000 -0.1249 3.9040 3.9040 0.0000 + 2 C 5.9388 6.0000 0.0612 3.8507 3.8507 -0.0000 + 3 C 6.1213 6.0000 -0.1213 3.9150 3.9150 0.0000 + 4 C 6.2379 6.0000 -0.2379 3.9152 3.9152 0.0000 + 5 C 6.2285 6.0000 -0.2285 3.8326 3.8326 -0.0000 + 6 C 6.2110 6.0000 -0.2110 3.7771 3.7771 0.0000 + 7 C 6.1709 6.0000 -0.1709 3.9211 3.9211 0.0000 + 8 C 6.1075 6.0000 -0.1075 3.9115 3.9115 -0.0000 + 9 C 6.2249 6.0000 -0.2249 3.9206 3.9206 0.0000 + 10 H 0.9017 1.0000 0.0983 1.0280 1.0280 0.0000 + 11 H 0.9085 1.0000 0.0915 1.0374 1.0374 -0.0000 + 12 H 0.9021 1.0000 0.0979 1.0335 1.0335 0.0000 + 13 H 0.9333 1.0000 0.0667 1.0441 1.0441 -0.0000 + 14 H 0.9036 1.0000 0.0964 1.0350 1.0350 0.0000 + 15 H 0.9056 1.0000 0.0944 1.0380 1.0380 0.0000 + 16 H 0.8924 1.0000 0.1076 1.0210 1.0210 -0.0000 + 17 H 0.8821 1.0000 0.1179 1.0102 1.0102 -0.0000 + 18 H 0.8744 1.0000 0.1256 1.0065 1.0065 -0.0000 + 19 H 0.8746 1.0000 0.1254 1.0011 1.0011 -0.0000 + 20 H 0.8892 1.0000 0.1108 1.0144 1.0144 0.0000 + 21 H 0.9004 1.0000 0.0996 1.0095 1.0095 0.0000 + 22 H 0.9007 1.0000 0.0993 1.0090 1.0090 0.0000 + 23 H 0.9176 1.0000 0.0824 1.0354 1.0354 -0.0000 + 24 H 0.9130 1.0000 0.0870 1.0447 1.0447 0.0000 + 25 H 0.8982 1.0000 0.1018 1.0249 1.0249 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.8456 B( 0-C , 10-H ) : 0.9929 B( 0-C , 11-H ) : 0.9933 +B( 1-C , 2-C ) : 0.9590 B( 1-C , 12-H ) : 0.9860 B( 2-C , 3-C ) : 0.9885 +B( 2-C , 5-C ) : 0.9093 B( 2-C , 13-H ) : 0.9506 B( 3-C , 4-C ) : 1.8557 +B( 3-C , 14-H ) : 0.9855 B( 4-C , 15-H ) : 0.9870 B( 4-C , 16-H ) : 0.9838 +B( 5-C , 6-C ) : 0.9181 B( 5-C , 17-H ) : 0.9665 B( 5-C , 18-H ) : 0.9700 +B( 6-C , 7-C ) : 0.9347 B( 6-C , 19-H ) : 0.9739 B( 6-C , 20-H ) : 0.9704 +B( 7-C , 8-C ) : 1.0076 B( 7-C , 21-H ) : 0.9678 B( 7-C , 22-H ) : 0.9568 +B( 8-C , 9-C ) : 1.8569 B( 8-C , 23-H ) : 0.9890 B( 9-C , 24-H ) : 0.9937 +B( 9-C , 25-H ) : 0.9892 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 2 min 4 sec + +Total time .... 124.599 sec +Sum of individual times .... 118.406 sec ( 95.0%) + +SCF preparation .... 0.731 sec ( 0.6%) +Fock matrix formation .... 103.753 sec ( 83.3%) + Startup .... 0.376 sec ( 0.4% of F) + Split-RI-J .... 86.250 sec ( 83.1% of F) + XC integration .... 21.223 sec ( 20.5% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 2.552 sec ( 12.0% of XC) + Density eval. .... 7.344 sec ( 34.6% of XC) + XC-Functional eval. .... 0.086 sec ( 0.4% of XC) + XC-Potential eval. .... 8.307 sec ( 39.1% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 1.326 sec ( 1.1%) +Total Energy calculation .... 0.574 sec ( 0.5%) +Population analysis .... 0.588 sec ( 0.5%) +Orbital Transformation .... 1.220 sec ( 1.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 5.248 sec ( 4.2%) +SOSCF solution .... 4.966 sec ( 4.0%) +Finished LeanSCF after 124.8 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 229.8 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 26 +Number of basis functions ... 1538 +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 ( 16 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... YES ( 16 nuclei) +Geometric perturbations ... NO ( 26 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.1362, -0.0392, 0.1883) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.2 sec) +Calculating integrals ... Nucleus-Orbit integrals done ( 7.9 sec) +Calculating integrals ... SD/FC/EFG integrals done ( 6.9 sec) + +Property integrals calculated in 15.1 sec + +Maximum memory used throughout the entire PROPINT-calculation: 239.3 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -390.247459615845 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 26 +Number of basis functions ... 1538 +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 ... -0.136173 -0.039234 0.188270 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 78 perturbations) +Nucleus-orbit perturbations ... YES ( 39 perturbations) +Spin-dipole/Fermi contact perturbations ... YES ( 91 perturbations) + +Total number of real perturbations ... 0 +Total number of imaginary perturbations ... 39 +Total number of triplet perturbations ... 91 +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 ... 1538 +Dimension of the CPSCF-problem ... 57000 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 39 +Perturbation type ... IMAGINARY + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 3.1349e-17 ( 3.9 sec 39/ 39 done) + +CP-SCF equations solved in 3.9 sec +Response densities calculated in 2.5 sec + + ************************* + * TRIPLET PERTURBATIONS * + ************************* + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 1538 +Dimension of the CPSCF-problem ... 57000 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 91 +Perturbation type ... TRIPLET + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 6.8414e-01 ( 51.2 sec 0/ 91 done) + ITERATION 1: ||err||_max = 8.2762e-02 ( 54.6 sec 0/ 91 done) + ITERATION 2: ||err||_max = 2.2439e-02 ( 50.3 sec 0/ 91 done) + ITERATION 3: ||err||_max = 2.0844e-03 ( 52.2 sec 0/ 91 done) + ITERATION 4: ||err||_max = 2.7508e-04 ( 69.7 sec 79/ 91 done) + ITERATION 5: ||err||_max = 2.6015e-05 ( 8.2 sec 91/ 91 done) + +CP-SCF equations solved in 286.3 sec +Response densities calculated in 0.0 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 3499.9 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 26 +Number of basis functions ... 1538 +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 ... -0.136173 -0.039234 0.188270 + +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 ( 16 nuclei, 82 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 : -390.2474596158451163 Eh +Basis : AO + X Y Z +Electronic contribution: -1.985405195 -0.471774591 -0.801137543 +Nuclear contribution : 1.918752499 0.552825192 0.904768192 + ----------------------------------------- +Total Dipole Moment : -0.066652696 0.081050601 0.103630650 + ----------------------------------------- +Magnitude (a.u.) : 0.147482519 +Magnitude (Debye) : 0.374870771 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.057249 0.024550 0.019888 +Rotational constants in MHz : 1716.290174 735.994589 596.213126 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 0.056108 0.096121 0.096767 +x,y,z [Debye]: 0.142615 0.244319 0.245962 + + + +Dipole moment calculation done in 0.1 sec + + +----------------------------------------------------------------------- + NMR SPIN-SPIN COUPLING CONSTANTS + ================================ + + Number of nuclear pairs to calculate something: 82 + ---- + Number of nuclear pairs to calculate DSO terms: 82 + Number of nuclear pairs to calculate PSO terms: 82 + Number of nuclear pairs to calculate FC terms: 82 + Number of nuclear pairs to calculate SD terms: 82 + Number of nuclear pairs to calculate SD/FC terms: 82 +----------------------------------------------------------------------- + +Performing DSO num. integration ... done ( 1.0 sec) + +Processing PSO nuclear pairs ... done ( 3.8 sec) +Processing SD/FC nuclear pairs ... done ( 8.8 sec) + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8793 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.9241 -4.5533 -3.9662 + 0.0309 -7.1792 0.5568 + -7.6240 7.9828 -0.5357 +Paramagnetic contribution to J (Hz): + 2.1296 3.3529 2.6053 + -0.6079 7.1829 -0.5951 + 5.7691 -7.0105 1.5311 +Fermi-contact contribution to J (Hz): + 2.8197 0.0000 0.0000 + 0.0000 2.8197 0.0000 + 0.0000 0.0000 2.8197 +Spin-dipolar contribution to J (Hz): + 0.0796 -0.7152 0.1455 + 0.2793 0.5719 -1.0290 + -0.6203 0.5682 0.3878 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 1.6685 1.5587 1.8166 + 1.5587 -1.3073 1.2870 + 1.8166 1.2870 -0.3609 + +Total spin-spin coupling tensor J (Hz): + 4.7732 -0.3568 0.6013 + 1.2610 2.0880 0.2196 + -0.6586 2.8275 3.8421 + + Diagonalized JT*J matrix: + + J[10,11](DSO) -8.268 -6.448 5.077 iso= -3.213 + J[10,11](PSO) 8.284 5.263 -2.704 iso= 3.615 + J[10,11](FC) 2.820 2.820 2.820 iso= 2.820 + J[10,11](SD) 0.718 -0.166 0.488 iso= 0.346 + J[10,11](SD/FC) -2.163 3.500 -1.337 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,11](Total) 1.391 4.969 4.344 iso= 3.568 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4660 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.3251 1.9817 -0.3108 + -1.6275 1.9862 -0.0647 + 2.4481 -5.6816 -0.9460 +Paramagnetic contribution to J (Hz): + 1.5865 -2.0770 0.7919 + 1.8184 -1.5215 -0.9603 + -2.1759 5.1123 0.4824 +Fermi-contact contribution to J (Hz): + 10.3657 0.0000 0.0000 + 0.0000 10.3657 0.0000 + 0.0000 0.0000 10.3657 +Spin-dipolar contribution to J (Hz): + -0.1119 0.1631 -0.2123 + -0.2637 0.0741 0.2510 + 0.1219 -0.4472 -0.0258 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1513 0.0314 -0.0761 + 0.0314 -0.2252 0.2679 + -0.0761 0.2679 0.0739 + +Total spin-spin coupling tensor J (Hz): + 9.6665 0.0992 0.1926 + -0.0414 10.6794 -0.5062 + 0.3181 -0.7487 9.9503 + + Diagonalized JT*J matrix: + + J[10,12](DSO) -3.538 -1.512 3.765 iso= -0.428 + J[10,12](PSO) 2.344 1.033 -2.829 iso= 0.182 + J[10,12](FC) 10.366 10.366 10.366 iso= 10.366 + J[10,12](SD) -0.034 -0.166 0.136 iso= -0.021 + J[10,12](SD/FC) 0.249 0.140 -0.389 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,12](Total) 9.386 9.862 11.048 iso= 10.099 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7217 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.1927 -2.2148 -0.5844 + -1.2542 -0.8748 0.6437 + -1.5102 2.4017 -2.0638 +Paramagnetic contribution to J (Hz): + 1.1147 2.0469 0.6216 + 1.1080 0.9656 -0.6135 + 1.5140 -2.3166 1.8390 +Fermi-contact contribution to J (Hz): + 0.0551 0.0000 0.0000 + 0.0000 0.0551 0.0000 + 0.0000 0.0000 0.0551 +Spin-dipolar contribution to J (Hz): + 0.0046 0.0447 -0.0255 + -0.0297 0.0136 0.0490 + 0.0315 -0.0754 0.0116 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0838 0.2295 0.2173 + 0.2295 -0.1075 -0.0093 + 0.2173 -0.0093 0.0237 + +Total spin-spin coupling tensor J (Hz): + 0.0655 0.1063 0.2290 + 0.0536 0.0521 0.0699 + 0.2526 0.0003 -0.1344 + + Diagonalized JT*J matrix: + + J[10,13](DSO) -1.610 -2.607 0.086 iso= -1.377 + J[10,13](PSO) 1.671 2.463 -0.215 iso= 1.306 + J[10,13](FC) 0.055 0.055 0.055 iso= 0.055 + J[10,13](SD) 0.020 0.010 0.001 iso= 0.010 + J[10,13](SD/FC) -0.126 0.331 -0.205 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,13](Total) 0.010 0.252 -0.279 iso= -0.006 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2762 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.4892 1.2532 0.1773 + -0.9435 0.5572 0.4763 + -0.5197 1.6511 -0.7957 +Paramagnetic contribution to J (Hz): + 1.4138 -1.2336 -0.1776 + 0.9324 -0.4251 -0.4039 + 0.5023 -1.5988 0.7240 +Fermi-contact contribution to J (Hz): + 0.0817 0.0000 0.0000 + 0.0000 0.0817 0.0000 + 0.0000 0.0000 0.0817 +Spin-dipolar contribution to J (Hz): + -0.0118 0.0082 -0.0011 + 0.0299 0.0289 -0.0050 + 0.0030 -0.0283 0.0335 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0070 -0.0338 -0.0037 + -0.0338 -0.0802 0.0532 + -0.0037 0.0532 0.0732 + +Total spin-spin coupling tensor J (Hz): + 0.0015 -0.0059 -0.0051 + -0.0149 0.1625 0.1206 + -0.0180 0.0772 0.1167 + + Diagonalized JT*J matrix: + + J[10,14](DSO) -1.554 -1.144 0.970 iso= -0.576 + J[10,14](PSO) 1.474 1.110 -0.871 iso= 0.571 + J[10,14](FC) 0.082 0.082 0.082 iso= 0.082 + J[10,14](SD) -0.011 0.050 0.011 iso= 0.017 + J[10,14](SD/FC) 0.010 -0.059 0.049 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,14](Total) 0.001 0.039 0.241 iso= 0.094 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7698 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.2768 -0.4626 -0.1703 + -1.0612 0.1210 -0.0142 + 1.1168 -1.7778 -1.2161 +Paramagnetic contribution to J (Hz): + 1.2582 0.3911 0.2052 + 0.9753 -0.0599 -0.0446 + -1.0892 1.7262 1.1720 +Fermi-contact contribution to J (Hz): + 0.0359 0.0000 0.0000 + 0.0000 0.0359 0.0000 + 0.0000 0.0000 0.0359 +Spin-dipolar contribution to J (Hz): + 0.0055 -0.0003 0.0103 + 0.0115 -0.0205 0.0025 + -0.0208 0.0182 -0.0362 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0017 0.0284 -0.0053 + 0.0284 0.0165 0.0153 + -0.0053 0.0153 -0.0147 + +Total spin-spin coupling tensor J (Hz): + 0.0210 -0.0434 0.0400 + -0.0460 0.0929 -0.0410 + 0.0016 -0.0180 -0.0591 + + Diagonalized JT*J matrix: + + J[10,18](DSO) -1.621 -1.670 0.920 iso= -0.791 + J[10,18](PSO) 1.556 1.607 -0.793 iso= 0.790 + J[10,18](FC) 0.036 0.036 0.036 iso= 0.036 + J[10,18](SD) 0.005 -0.023 -0.033 iso= -0.017 + J[10,18](SD/FC) 0.022 0.003 -0.025 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,18](Total) -0.002 -0.047 0.104 iso= 0.018 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8398 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.7808 -1.3450 -0.2688 + 0.4408 -0.2995 0.3582 + 1.4834 -1.4896 0.0575 +Paramagnetic contribution to J (Hz): + -0.6746 1.2255 0.3656 + -0.5559 0.2383 -0.4066 + -1.3561 1.4261 -0.0941 +Fermi-contact contribution to J (Hz): + -0.0100 0.0000 0.0000 + 0.0000 -0.0100 0.0000 + 0.0000 0.0000 -0.0100 +Spin-dipolar contribution to J (Hz): + 0.0129 0.0096 -0.0015 + 0.0043 0.0188 -0.0299 + 0.0085 -0.0400 0.0395 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0851 -0.0278 0.0148 + -0.0278 -0.0138 -0.0052 + 0.0148 -0.0052 -0.0712 + +Total spin-spin coupling tensor J (Hz): + 0.1941 -0.1377 0.1101 + -0.1386 -0.0662 -0.0835 + 0.1506 -0.1087 -0.0783 + + Diagonalized JT*J matrix: + + J[10,19](DSO) -0.113 -0.597 1.249 iso= 0.180 + J[10,19](PSO) 0.006 0.499 -1.035 iso= -0.177 + J[10,19](FC) -0.010 -0.010 -0.010 iso= -0.010 + J[10,19](SD) 0.054 -0.002 0.019 iso= 0.024 + J[10,19](SD/FC) -0.034 -0.051 0.085 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,19](Total) -0.097 -0.161 0.308 iso= 0.017 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0093 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.6852 -1.6172 -0.5218 + 0.4110 -0.6190 0.1347 + -0.9419 0.6404 -0.3205 +Paramagnetic contribution to J (Hz): + -0.5241 1.5131 0.4957 + -0.4860 0.5398 -0.1211 + 0.9018 -0.6094 0.2174 +Fermi-contact contribution to J (Hz): + 0.0117 0.0000 0.0000 + 0.0000 0.0117 0.0000 + 0.0000 0.0000 0.0117 +Spin-dipolar contribution to J (Hz): + -0.0338 0.0129 -0.0059 + 0.0004 -0.0216 0.0116 + 0.0311 0.0121 -0.0211 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1025 -0.0185 -0.0804 + -0.0185 0.0524 0.0265 + -0.0804 0.0265 0.0501 + +Total spin-spin coupling tensor J (Hz): + 0.0365 -0.1097 -0.1124 + -0.0931 -0.0368 0.0517 + -0.0893 0.0696 -0.0623 + + Diagonalized JT*J matrix: + + J[10,22](DSO) -0.620 -0.610 0.976 iso= -0.085 + J[10,22](PSO) 0.538 0.591 -0.896 iso= 0.078 + J[10,22](FC) 0.012 0.012 0.012 iso= 0.012 + J[10,22](SD) -0.030 -0.018 -0.029 iso= -0.025 + J[10,22](SD/FC) 0.004 -0.090 0.086 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,22](Total) -0.096 -0.115 0.149 iso= -0.021 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1140 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -4.5365 1.6547 -2.3202 + 1.1193 -4.5191 -2.1910 + -1.8074 -2.8854 0.2410 +Paramagnetic contribution to J (Hz): + 3.9996 -1.4905 2.5612 + -1.0183 4.4408 1.8519 + 2.1071 2.4543 -0.6742 +Fermi-contact contribution to J (Hz): + 17.8810 0.0000 0.0000 + 0.0000 17.8810 0.0000 + 0.0000 0.0000 17.8810 +Spin-dipolar contribution to J (Hz): + 0.1136 -0.1905 -0.1182 + -0.1799 0.3805 -0.0366 + -0.1148 -0.0288 0.1728 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.4195 0.4599 -0.3599 + 0.4599 -1.1028 0.4615 + -0.3599 0.4615 0.6833 + +Total spin-spin coupling tensor J (Hz): + 17.8772 0.4336 -0.2370 + 0.3810 17.0803 0.0858 + -0.1749 0.0016 18.3039 + + Diagonalized JT*J matrix: + + J[11,12](DSO) -5.243 -5.071 1.500 iso= -2.938 + J[11,12](PSO) 5.071 4.768 -2.073 iso= 2.589 + J[11,12](FC) 17.881 17.881 17.881 iso= 17.881 + J[11,12](SD) 0.469 -0.045 0.244 iso= 0.222 + J[11,12](SD/FC) -1.279 0.431 0.848 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,12](Total) 16.899 17.964 18.399 iso= 17.754 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4273 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.7527 -2.2866 1.8811 + 0.4898 3.6093 -2.2336 + -0.5240 2.6156 0.6908 +Paramagnetic contribution to J (Hz): + -1.9931 1.8420 -1.7551 + -0.9429 -2.9773 2.1278 + 0.6441 -2.7095 -1.1912 +Fermi-contact contribution to J (Hz): + -0.5323 0.0000 0.0000 + 0.0000 -0.5323 0.0000 + 0.0000 0.0000 -0.5323 +Spin-dipolar contribution to J (Hz): + 0.0357 -0.0142 -0.0631 + -0.0728 0.1195 0.0230 + -0.0171 -0.0889 0.0801 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1109 -0.3602 0.2388 + -0.3602 0.6279 -0.0678 + 0.2388 -0.0678 -0.5171 + +Total spin-spin coupling tensor J (Hz): + -0.8479 -0.8190 0.3017 + -0.8861 0.8472 -0.1506 + 0.3419 -0.2506 -1.4698 + + Diagonalized JT*J matrix: + + J[11,13](DSO) 1.827 3.767 0.458 iso= 2.018 + J[11,13](PSO) -2.213 -2.972 -0.977 iso= -2.054 + J[11,13](FC) -0.532 -0.532 -0.532 iso= -0.532 + J[11,13](SD) -0.010 0.142 0.103 iso= 0.078 + J[11,13](SD/FC) -0.157 0.757 -0.600 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,13](Total) -1.086 1.163 -1.548 iso= -0.490 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6304 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.2595 1.7217 -0.8166 + 0.7113 1.0719 -1.5820 + 0.2739 1.5422 -0.6800 +Paramagnetic contribution to J (Hz): + -0.3418 -1.5971 0.8187 + -0.5873 -0.8519 1.5732 + -0.3076 -1.5546 0.5330 +Fermi-contact contribution to J (Hz): + 0.0427 0.0000 0.0000 + 0.0000 0.0427 0.0000 + 0.0000 0.0000 0.0427 +Spin-dipolar contribution to J (Hz): + -0.0029 -0.0100 0.0181 + 0.0062 0.0497 -0.0193 + 0.0348 0.0131 0.0204 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0479 0.1124 0.0040 + 0.1124 -0.0343 0.0193 + 0.0040 0.0193 -0.0136 + +Total spin-spin coupling tensor J (Hz): + 0.0053 0.2271 0.0243 + 0.2427 0.2782 -0.0089 + 0.0052 0.0199 -0.0975 + + Diagonalized JT*J matrix: + + J[11,14](DSO) -0.812 -0.471 1.935 iso= 0.217 + J[11,14](PSO) 0.664 0.362 -1.686 iso= -0.220 + J[11,14](FC) 0.043 0.043 0.043 iso= 0.043 + J[11,14](SD) 0.035 -0.001 0.034 iso= 0.022 + J[11,14](SD/FC) -0.024 -0.064 0.088 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,14](Total) -0.095 -0.132 0.413 iso= 0.062 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6895 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.4447 -1.2672 1.0724 + -0.5946 0.2390 -1.6659 + -0.0904 -0.1912 -1.1837 +Paramagnetic contribution to J (Hz): + 1.4047 1.2008 -1.0459 + 0.5133 -0.1810 1.5986 + 0.1402 0.1198 1.1600 +Fermi-contact contribution to J (Hz): + -0.1458 0.0000 0.0000 + 0.0000 -0.1458 0.0000 + 0.0000 0.0000 -0.1458 +Spin-dipolar contribution to J (Hz): + -0.0134 -0.0058 0.0113 + 0.0120 -0.0180 -0.0202 + -0.0037 0.0278 -0.0056 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0088 -0.0213 0.0248 + -0.0213 0.0401 0.0542 + 0.0248 0.0542 -0.0489 + +Total spin-spin coupling tensor J (Hz): + -0.1905 -0.0937 0.0626 + -0.0906 -0.0658 -0.0333 + 0.0709 0.0106 -0.2239 + + Diagonalized JT*J matrix: + + J[11,17](DSO) 0.862 -1.604 -1.648 iso= -0.796 + J[11,17](PSO) -0.746 1.544 1.586 iso= 0.795 + J[11,17](FC) -0.146 -0.146 -0.146 iso= -0.146 + J[11,17](SD) -0.020 -0.003 -0.014 iso= -0.012 + J[11,17](SD/FC) 0.040 0.026 -0.066 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,17](Total) -0.010 -0.182 -0.288 iso= -0.160 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6108 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.3936 -0.0766 0.2113 + -0.0432 -0.8832 -1.4971 + 0.2798 -1.8097 -0.0546 +Paramagnetic contribution to J (Hz): + 2.3242 0.0352 -0.1790 + 0.0035 0.9140 1.3886 + -0.2546 1.7033 0.0885 +Fermi-contact contribution to J (Hz): + 0.0694 0.0000 0.0000 + 0.0000 0.0694 0.0000 + 0.0000 0.0000 0.0694 +Spin-dipolar contribution to J (Hz): + -0.0106 0.0152 -0.0354 + 0.0089 -0.0208 0.0310 + 0.0150 -0.0045 0.0035 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0207 0.1278 -0.0410 + 0.1278 -0.0793 -0.0016 + -0.0410 -0.0016 0.1000 + +Total spin-spin coupling tensor J (Hz): + -0.0313 0.1016 -0.0441 + 0.0971 0.0000 -0.0791 + -0.0008 -0.1124 0.2069 + + Diagonalized JT*J matrix: + + J[11,18](DSO) -2.153 -2.318 1.140 iso= -1.110 + J[11,18](PSO) 2.068 2.277 -1.018 iso= 1.109 + J[11,18](FC) 0.069 0.069 0.069 iso= 0.069 + J[11,18](SD) -0.000 -0.015 -0.013 iso= -0.009 + J[11,18](SD/FC) 0.055 -0.121 0.067 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,18](Total) 0.039 -0.108 0.245 iso= 0.059 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7140 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.9768 -0.4853 1.1508 + 0.7761 -0.8068 0.5297 + 0.4754 -1.1309 2.0946 +Paramagnetic contribution to J (Hz): + 0.9621 0.4152 -1.0039 + -0.8267 0.7007 -0.5994 + -0.3077 1.0606 -1.9855 +Fermi-contact contribution to J (Hz): + 0.0008 0.0000 0.0000 + 0.0000 0.0008 0.0000 + 0.0000 0.0000 0.0008 +Spin-dipolar contribution to J (Hz): + 0.0080 -0.0184 0.0422 + 0.0140 0.0346 -0.0168 + -0.0043 0.0115 -0.0108 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0969 0.0600 0.0112 + 0.0600 -0.0405 0.0317 + 0.0112 0.0317 0.1374 + +Total spin-spin coupling tensor J (Hz): + -0.1027 -0.0285 0.2002 + 0.0233 -0.1112 -0.0548 + 0.1746 -0.0271 0.2366 + + Diagonalized JT*J matrix: + + J[11,19](DSO) -0.785 -1.209 2.304 iso= 0.104 + J[11,19](PSO) 0.661 1.122 -2.106 iso= -0.108 + J[11,19](FC) 0.001 0.001 0.001 iso= 0.001 + J[11,19](SD) 0.034 -0.004 0.002 iso= 0.011 + J[11,19](SD/FC) -0.023 -0.091 0.115 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,19](Total) -0.112 -0.181 0.316 iso= 0.008 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3633 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.4882 -0.7933 1.5684 + 1.0875 -0.7902 0.5186 + 0.4784 -0.2117 0.1251 +Paramagnetic contribution to J (Hz): + -0.3727 0.7606 -1.4823 + -1.1159 0.7014 -0.5258 + -0.3947 0.2070 -0.1696 +Fermi-contact contribution to J (Hz): + 0.0169 0.0000 0.0000 + 0.0000 0.0169 0.0000 + 0.0000 0.0000 0.0169 +Spin-dipolar contribution to J (Hz): + 0.0094 0.0006 0.0103 + -0.0069 0.0058 -0.0026 + -0.0003 -0.0070 0.0071 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0288 0.0657 0.0146 + 0.0657 -0.0163 0.0217 + 0.0146 0.0217 0.0451 + +Total spin-spin coupling tensor J (Hz): + 0.1130 0.0336 0.1110 + 0.0305 -0.0825 0.0119 + 0.0980 0.0100 0.0247 + + Diagonalized JT*J matrix: + + J[11,21](DSO) -0.733 -0.798 1.354 iso= -0.059 + J[11,21](PSO) 0.655 0.728 -1.224 iso= 0.053 + J[11,21](FC) 0.017 0.017 0.017 iso= 0.017 + J[11,21](SD) 0.004 0.006 0.012 iso= 0.007 + J[11,21](SD/FC) 0.014 -0.042 0.028 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,21](Total) -0.042 -0.088 0.186 iso= 0.018 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.7577 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.0723 -0.8740 2.0719 + 0.9222 2.2534 0.2071 + -0.8745 0.4660 2.4047 +Paramagnetic contribution to J (Hz): + -1.6029 0.6573 -1.8648 + -1.0838 -2.4728 -0.2522 + 1.0558 -0.5051 -2.6225 +Fermi-contact contribution to J (Hz): + -0.0324 0.0000 0.0000 + 0.0000 -0.0324 0.0000 + 0.0000 0.0000 -0.0324 +Spin-dipolar contribution to J (Hz): + 0.0242 0.0116 0.0026 + -0.0458 0.0125 0.0083 + 0.0400 -0.0203 -0.0108 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.4124 -0.1478 0.2989 + -0.1478 -0.2315 -0.0612 + 0.2989 -0.0612 -0.1809 + +Total spin-spin coupling tensor J (Hz): + 0.8736 -0.3530 0.5086 + -0.3553 -0.4707 -0.0979 + 0.5203 -0.1205 -0.4419 + + Diagonalized JT*J matrix: + + J[11,22](DSO) 2.462 1.879 2.389 iso= 2.243 + J[11,22](PSO) -2.726 -2.148 -1.824 iso= -2.233 + J[11,22](FC) -0.032 -0.032 -0.032 iso= -0.032 + J[11,22](SD) 0.005 -0.020 0.040 iso= 0.009 + J[11,22](SD/FC) -0.263 -0.300 0.563 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,22](Total) -0.554 -0.621 1.136 iso= -0.013 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5817 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.0131 -0.6030 0.8708 + -0.7470 1.0491 -0.6525 + -0.6464 0.6060 -0.0547 +Paramagnetic contribution to J (Hz): + 0.0536 0.5113 -0.8657 + 0.6585 -1.0390 0.6526 + 0.6563 -0.6082 -0.0139 +Fermi-contact contribution to J (Hz): + -0.0013 0.0000 0.0000 + 0.0000 -0.0013 0.0000 + 0.0000 0.0000 -0.0013 +Spin-dipolar contribution to J (Hz): + 0.0082 -0.0065 -0.0057 + -0.0014 0.0142 -0.0015 + -0.0012 -0.0018 0.0029 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0293 -0.0368 -0.0029 + -0.0368 0.0469 -0.0052 + -0.0029 -0.0052 -0.0176 + +Total spin-spin coupling tensor J (Hz): + 0.0181 -0.1349 -0.0035 + -0.1267 0.0699 -0.0065 + 0.0058 -0.0093 -0.0846 + + Diagonalized JT*J matrix: + + J[11,23](DSO) -0.173 -0.158 1.313 iso= 0.327 + J[11,23](PSO) 0.103 0.104 -1.206 iso= -0.333 + J[11,23](FC) -0.001 -0.001 -0.001 iso= -0.001 + J[11,23](SD) 0.007 0.002 0.016 iso= 0.008 + J[11,23](SD/FC) -0.017 -0.037 0.055 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,23](Total) -0.082 -0.091 0.176 iso= 0.001 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0990 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.3341 -0.5615 -3.4904 + -0.3214 -5.2675 0.8490 + -3.8550 1.2952 0.2766 +Paramagnetic contribution to J (Hz): + 2.3311 0.4521 3.1140 + 0.1264 5.0143 -0.5839 + 3.5441 -1.1567 -0.1789 +Fermi-contact contribution to J (Hz): + 10.6626 0.0000 0.0000 + 0.0000 10.6626 0.0000 + 0.0000 0.0000 10.6626 +Spin-dipolar contribution to J (Hz): + -0.0097 0.0554 0.0578 + 0.0562 -0.0368 -0.0117 + 0.0631 -0.0211 -0.0333 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0381 0.5819 0.1856 + 0.5819 -0.3333 -0.3879 + 0.1856 -0.3879 0.3713 + +Total spin-spin coupling tensor J (Hz): + 10.6118 0.5279 -0.1330 + 0.4431 10.0393 -0.1345 + -0.0622 -0.2705 11.0983 + + Diagonalized JT*J matrix: + + J[12,13](DSO) -3.622 -4.819 1.115 iso= -2.442 + J[12,13](PSO) 3.626 4.524 -0.983 iso= 2.389 + J[12,13](FC) 10.663 10.663 10.663 iso= 10.663 + J[12,13](SD) -0.086 0.054 -0.048 iso= -0.027 + J[12,13](SD/FC) -0.831 0.363 0.468 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,13](Total) 9.750 10.785 11.215 iso= 10.583 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.2279 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.0745 1.3714 1.8943 + -0.9682 -1.4503 1.9199 + -1.1876 1.7786 2.0280 +Paramagnetic contribution to J (Hz): + 1.8757 -1.3322 -1.8409 + 1.0034 1.4936 -1.6326 + 1.2286 -1.4922 -1.8573 +Fermi-contact contribution to J (Hz): + -0.1493 0.0000 0.0000 + 0.0000 -0.1493 0.0000 + 0.0000 0.0000 -0.1493 +Spin-dipolar contribution to J (Hz): + -0.0012 0.0183 0.0255 + -0.0132 -0.0297 0.0137 + -0.0249 0.0057 -0.0090 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0491 -0.0339 0.0014 + -0.0339 -0.1798 -0.2426 + 0.0014 -0.2426 0.1307 + +Total spin-spin coupling tensor J (Hz): + -0.3002 0.0236 0.0802 + -0.0119 -0.3154 0.0584 + 0.0176 0.0496 0.1431 + + Diagonalized JT*J matrix: + + J[12,14](DSO) 2.223 -1.827 -1.893 iso= -0.499 + J[12,14](PSO) -1.995 1.648 1.859 iso= 0.504 + J[12,14](FC) -0.149 -0.149 -0.149 iso= -0.149 + J[12,14](SD) -0.006 -0.002 -0.032 iso= -0.013 + J[12,14](SD/FC) 0.062 0.045 -0.107 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,14](Total) 0.135 -0.286 -0.321 iso= -0.157 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8776 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.2963 -0.8390 -0.4722 + -1.5855 1.0441 1.7868 + 0.3216 -1.1287 -0.9053 +Paramagnetic contribution to J (Hz): + 0.2164 0.7527 0.4817 + 1.4916 -0.8619 -1.7692 + -0.3445 1.1534 0.7856 +Fermi-contact contribution to J (Hz): + 0.0486 0.0000 0.0000 + 0.0000 0.0486 0.0000 + 0.0000 0.0000 0.0486 +Spin-dipolar contribution to J (Hz): + -0.0063 0.0074 -0.0209 + 0.0073 0.0335 0.0169 + -0.0235 -0.0248 0.0177 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0400 -0.0829 -0.0164 + -0.0829 -0.0374 0.0306 + -0.0164 0.0306 -0.0026 + +Total spin-spin coupling tensor J (Hz): + 0.0025 -0.1619 -0.0278 + -0.1695 0.2269 0.0651 + -0.0628 0.0306 -0.0558 + + Diagonalized JT*J matrix: + + J[12,15](DSO) -1.015 -0.926 1.783 iso= -0.052 + J[12,15](PSO) 0.908 0.824 -1.592 iso= 0.047 + J[12,15](FC) 0.049 0.049 0.049 iso= 0.049 + J[12,15](SD) 0.032 -0.007 0.020 iso= 0.015 + J[12,15](SD/FC) -0.030 -0.035 0.065 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,15](Total) -0.056 -0.095 0.325 iso= 0.058 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4405 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.4961 1.0155 0.6120 + -0.8921 0.4232 1.7591 + -0.1827 0.4364 -0.7968 +Paramagnetic contribution to J (Hz): + 1.4328 -0.9872 -0.5942 + 0.8899 -0.3055 -1.7047 + 0.1801 -0.3669 0.7354 +Fermi-contact contribution to J (Hz): + 0.0959 0.0000 0.0000 + 0.0000 0.0959 0.0000 + 0.0000 0.0000 0.0959 +Spin-dipolar contribution to J (Hz): + -0.0148 -0.0261 -0.0030 + -0.0073 0.0252 -0.0115 + 0.0095 -0.0139 0.0322 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0120 0.0349 0.0138 + 0.0349 -0.0814 0.0372 + 0.0138 0.0372 0.0693 + +Total spin-spin coupling tensor J (Hz): + 0.0298 0.0371 0.0285 + 0.0254 0.1574 0.0801 + 0.0208 0.0929 0.1360 + + Diagonalized JT*J matrix: + + J[12,16](DSO) -1.471 -1.393 0.995 iso= -0.623 + J[12,16](PSO) 1.408 1.344 -0.890 iso= 0.621 + J[12,16](FC) 0.096 0.096 0.096 iso= 0.096 + J[12,16](SD) -0.009 0.040 0.012 iso= 0.014 + J[12,16](SD/FC) -0.002 -0.027 0.029 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,16](Total) 0.022 0.060 0.241 iso= 0.108 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8450 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.2352 -1.3123 -1.7376 + -2.8130 -1.3011 1.5065 + -0.4908 0.2035 -2.4199 +Paramagnetic contribution to J (Hz): + 0.3780 1.1015 1.6736 + 2.6100 1.3125 -1.4739 + 0.4271 -0.1656 2.2944 +Fermi-contact contribution to J (Hz): + -0.3078 0.0000 0.0000 + 0.0000 -0.3078 0.0000 + 0.0000 0.0000 -0.3078 +Spin-dipolar contribution to J (Hz): + -0.0046 0.0384 -0.0033 + -0.0198 0.0228 0.0064 + 0.0044 -0.0048 0.0074 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1348 0.2440 0.0431 + 0.2440 0.0610 0.0033 + 0.0431 0.0033 0.0737 + +Total spin-spin coupling tensor J (Hz): + -0.3044 0.0715 -0.0242 + 0.0212 -0.2126 0.0423 + -0.0163 0.0364 -0.3522 + + Diagonalized JT*J matrix: + + J[12,17](DSO) -2.483 1.116 -2.589 iso= -1.319 + J[12,17](PSO) 2.369 -0.905 2.521 iso= 1.328 + J[12,17](FC) -0.308 -0.308 -0.308 iso= -0.308 + J[12,17](SD) 0.025 -0.004 0.004 iso= 0.009 + J[12,17](SD/FC) 0.208 -0.202 -0.006 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,17](Total) -0.188 -0.303 -0.378 iso= -0.290 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6540 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.0655 -0.2095 -1.3386 + -2.5578 2.2291 1.4221 + 3.0777 -1.7954 0.0544 +Paramagnetic contribution to J (Hz): + -1.8453 -0.2212 1.4637 + 2.0919 -2.1560 -1.5231 + -2.9188 1.6545 -0.3397 +Fermi-contact contribution to J (Hz): + -0.2370 0.0000 0.0000 + 0.0000 -0.2370 0.0000 + 0.0000 0.0000 -0.2370 +Spin-dipolar contribution to J (Hz): + 0.0634 -0.0655 0.0588 + -0.0291 0.0388 -0.0917 + -0.0684 0.0238 0.0305 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1389 -0.2182 0.1427 + -0.2182 0.1497 -0.0053 + 0.1427 -0.0053 -0.2886 + +Total spin-spin coupling tensor J (Hz): + 0.1855 -0.7143 0.3267 + -0.7132 0.0246 -0.1980 + 0.2333 -0.1225 -0.7803 + + Diagonalized JT*J matrix: + + J[12,18](DSO) 0.989 1.109 2.251 iso= 1.450 + J[12,18](PSO) -1.297 -1.063 -1.981 iso= -1.447 + J[12,18](FC) -0.237 -0.237 -0.237 iso= -0.237 + J[12,18](SD) -0.011 0.061 0.082 iso= 0.044 + J[12,18](SD/FC) -0.036 -0.051 0.087 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,18](Total) -0.591 -0.180 0.201 iso= -0.190 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.9395 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.5095 0.3200 -1.9972 + 2.3312 0.7268 -0.4532 + 2.0443 0.0580 -0.0246 +Paramagnetic contribution to J (Hz): + -2.0682 -0.2131 2.0742 + -2.1815 -0.9534 0.4745 + -1.9101 -0.0376 -0.1654 +Fermi-contact contribution to J (Hz): + 0.0021 0.0000 0.0000 + 0.0000 0.0021 0.0000 + 0.0000 0.0000 0.0021 +Spin-dipolar contribution to J (Hz): + 0.0186 0.0426 -0.0158 + 0.0150 -0.0525 0.0206 + -0.0150 -0.0005 0.0446 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1228 0.1657 -0.1032 + 0.1657 0.0091 -0.0472 + -0.1032 -0.0472 -0.1319 + +Total spin-spin coupling tensor J (Hz): + 0.5848 0.3152 -0.0420 + 0.3305 -0.2679 -0.0052 + 0.0160 -0.0272 -0.2752 + + Diagonalized JT*J matrix: + + J[12,19](DSO) 0.010 0.114 3.088 iso= 1.071 + J[12,19](PSO) -0.178 -0.357 -2.652 iso= -1.062 + J[12,19](FC) 0.002 0.002 0.002 iso= 0.002 + J[12,19](SD) 0.040 -0.060 0.030 iso= 0.004 + J[12,19](SD/FC) -0.146 -0.076 0.221 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,19](Total) -0.271 -0.376 0.690 iso= 0.014 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2419 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.1886 -0.3759 -1.0665 + -0.5208 -1.4033 0.1314 + 1.8506 -0.2748 -1.7637 +Paramagnetic contribution to J (Hz): + -1.0147 0.3536 1.1131 + 0.4794 1.3024 -0.1494 + -1.8136 0.2625 1.6720 +Fermi-contact contribution to J (Hz): + -0.0192 0.0000 0.0000 + 0.0000 -0.0192 0.0000 + 0.0000 0.0000 -0.0192 +Spin-dipolar contribution to J (Hz): + -0.0108 0.0001 -0.0174 + -0.0064 -0.0199 -0.0065 + 0.0033 -0.0074 0.0123 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1128 0.0205 0.0081 + 0.0205 0.0781 -0.0132 + 0.0081 -0.0132 0.0346 + +Total spin-spin coupling tensor J (Hz): + 0.0311 -0.0016 0.0373 + -0.0273 -0.0619 -0.0377 + 0.0484 -0.0328 -0.0640 + + Diagonalized JT*J matrix: + + J[12,20](DSO) -1.103 0.794 -1.670 iso= -0.659 + J[12,20](PSO) 1.054 -0.654 1.560 iso= 0.653 + J[12,20](FC) -0.019 -0.019 -0.019 iso= -0.019 + J[12,20](SD) -0.001 -0.012 -0.005 iso= -0.006 + J[12,20](SD/FC) 0.060 -0.093 0.033 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,20](Total) -0.009 0.016 -0.101 iso= -0.032 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0722 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.1249 0.1497 -1.7619 + 1.3828 -1.3086 -0.7893 + -1.5745 -0.0716 -0.1225 +Paramagnetic contribution to J (Hz): + 0.2174 -0.0930 1.6463 + -1.3205 1.1990 0.7676 + 1.4944 0.0547 0.0832 +Fermi-contact contribution to J (Hz): + -0.0379 0.0000 0.0000 + 0.0000 -0.0379 0.0000 + 0.0000 0.0000 -0.0379 +Spin-dipolar contribution to J (Hz): + -0.0332 -0.0155 0.0066 + 0.0442 -0.0131 -0.0056 + 0.0156 0.0232 -0.0152 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1232 -0.0519 -0.0587 + -0.0519 0.0315 -0.0213 + -0.0587 -0.0213 0.0917 + +Total spin-spin coupling tensor J (Hz): + -0.1018 -0.0106 -0.1677 + 0.0547 -0.1291 -0.0485 + -0.1233 -0.0149 -0.0007 + + Diagonalized JT*J matrix: + + J[12,22](DSO) 1.097 -0.927 -1.726 iso= -0.519 + J[12,22](PSO) -1.026 0.874 1.652 iso= 0.500 + J[12,22](FC) -0.038 -0.038 -0.038 iso= -0.038 + J[12,22](SD) -0.022 -0.032 -0.008 iso= -0.021 + J[12,22](SD/FC) 0.023 0.047 -0.070 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,22](Total) 0.035 -0.076 -0.190 iso= -0.077 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4815 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.6578 3.0187 -3.0366 + 1.1896 -0.7296 -1.4172 + 2.8550 2.0760 -2.5080 +Paramagnetic contribution to J (Hz): + -3.1043 -2.4562 3.1457 + -0.6114 0.6643 1.4430 + -2.7329 -1.9880 2.1091 +Fermi-contact contribution to J (Hz): + 4.3404 0.0000 0.0000 + 0.0000 4.3404 0.0000 + 0.0000 0.0000 4.3404 +Spin-dipolar contribution to J (Hz): + 0.1318 0.1695 -0.0539 + 0.0521 0.0930 -0.0264 + 0.1041 -0.0691 0.1532 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.7067 -0.3318 0.1489 + -0.3318 -0.4847 0.0778 + 0.1489 0.0778 -0.2219 + +Total spin-spin coupling tensor J (Hz): + 5.7324 0.4001 0.2041 + 0.2985 3.8835 0.0773 + 0.3751 0.0968 3.8728 + + Diagonalized JT*J matrix: + + J[13,14](DSO) -1.969 -1.744 4.133 iso= 0.140 + J[13,14](PSO) 1.671 1.378 -3.380 iso= -0.110 + J[13,14](FC) 4.340 4.340 4.340 iso= 4.340 + J[13,14](SD) 0.160 0.043 0.175 iso= 0.126 + J[13,14](SD/FC) -0.413 -0.160 0.573 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,14](Total) 3.790 3.857 5.842 iso= 4.496 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6417 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.6080 -0.6417 -0.1910 + 1.3073 -0.2264 -2.9400 + -1.1945 -1.7902 -0.3915 +Paramagnetic contribution to J (Hz): + 2.4430 0.7039 0.1155 + -1.2757 0.3808 2.7232 + 1.1676 1.6055 0.3569 +Fermi-contact contribution to J (Hz): + -2.3155 0.0000 0.0000 + 0.0000 -2.3155 0.0000 + 0.0000 0.0000 -2.3155 +Spin-dipolar contribution to J (Hz): + -0.0357 -0.0677 -0.0149 + 0.0203 -0.0448 -0.0007 + -0.0065 0.0405 -0.0179 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1219 0.2692 -0.2375 + 0.2692 0.2529 -0.0261 + -0.2375 -0.0261 -0.1311 + +Total spin-spin coupling tensor J (Hz): + -2.6380 0.2636 -0.3280 + 0.3211 -1.9530 -0.2435 + -0.2709 -0.1704 -2.4990 + + Diagonalized JT*J matrix: + + J[13,15](DSO) 1.272 -2.274 -2.224 iso= -1.075 + J[13,15](PSO) -1.021 2.123 2.078 iso= 1.060 + J[13,15](FC) -2.315 -2.315 -2.315 iso= -2.315 + J[13,15](SD) -0.065 0.004 -0.038 iso= -0.033 + J[13,15](SD/FC) 0.405 -0.015 -0.390 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,15](Total) -1.724 -2.477 -2.889 iso= -2.363 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1489 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.3255 1.3968 -1.2501 + 1.7575 -0.3418 -1.9382 + 0.0209 0.1945 -2.3716 +Paramagnetic contribution to J (Hz): + 1.3003 -1.2521 1.2179 + -1.6679 0.4421 1.8673 + -0.0253 -0.2250 2.2810 +Fermi-contact contribution to J (Hz): + -2.2264 0.0000 0.0000 + 0.0000 -2.2264 0.0000 + 0.0000 0.0000 -2.2264 +Spin-dipolar contribution to J (Hz): + 0.0404 -0.0126 0.0351 + 0.0259 0.0203 -0.0090 + 0.0072 -0.0055 -0.0109 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1506 -0.4084 0.1136 + -0.4084 -0.0451 -0.3818 + 0.1136 -0.3818 0.1958 + +Total spin-spin coupling tensor J (Hz): + -2.3619 -0.2764 0.1165 + -0.2930 -2.1510 -0.4617 + 0.1165 -0.4178 -2.1321 + + Diagonalized JT*J matrix: + + J[13,16](DSO) -1.551 -1.612 -0.876 iso= -1.346 + J[13,16](PSO) 1.539 1.548 0.937 iso= 1.341 + J[13,16](FC) -2.226 -2.226 -2.226 iso= -2.226 + J[13,16](SD) 0.023 -0.001 0.028 iso= 0.017 + J[13,16](SD/FC) 0.620 -0.105 -0.516 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,16](Total) -1.596 -2.396 -2.653 iso= -2.215 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5161 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.4337 -2.3030 4.2286 + -1.1087 1.4008 -5.3970 + -0.4607 -0.7936 0.7744 +Paramagnetic contribution to J (Hz): + 1.3009 1.9639 -3.8345 + 0.7492 -1.3962 4.9203 + 0.7955 0.3366 -0.6489 +Fermi-contact contribution to J (Hz): + 2.9632 0.0000 0.0000 + 0.0000 2.9632 0.0000 + 0.0000 0.0000 2.9632 +Spin-dipolar contribution to J (Hz): + 0.0964 -0.1265 0.0022 + -0.0243 0.0529 -0.0831 + 0.0347 0.0063 0.1488 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2886 -0.0640 -0.0329 + -0.0640 0.3617 -0.2609 + -0.0329 -0.2609 -0.0732 + +Total spin-spin coupling tensor J (Hz): + 2.6382 -0.5296 0.3634 + -0.4478 3.3826 -0.8207 + 0.3367 -0.7115 3.1644 + + Diagonalized JT*J matrix: + + J[13,17](DSO) -2.133 -2.282 5.157 iso= 0.247 + J[13,17](PSO) 1.754 1.895 -4.393 iso= -0.248 + J[13,17](FC) 2.963 2.963 2.963 iso= 2.963 + J[13,17](SD) 0.019 0.107 0.172 iso= 0.099 + J[13,17](SD/FC) -0.211 -0.158 0.369 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,17](Total) 2.393 2.525 4.267 iso= 3.062 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0892 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.4258 -0.0029 -0.6849 + 0.0576 -3.9797 -2.5553 + -0.9010 -2.0633 2.4366 +Paramagnetic contribution to J (Hz): + 5.1046 -0.0520 0.7800 + -0.1134 3.7563 2.2756 + 0.9676 1.7869 -1.8742 +Fermi-contact contribution to J (Hz): + 12.7196 0.0000 0.0000 + 0.0000 12.7196 0.0000 + 0.0000 0.0000 12.7196 +Spin-dipolar contribution to J (Hz): + 0.0604 0.0296 -0.0272 + 0.0174 0.0566 0.0252 + -0.0270 0.0262 -0.0245 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1523 0.2039 -0.7912 + 0.2039 0.2402 0.1229 + -0.7912 0.1229 -0.0879 + +Total spin-spin coupling tensor J (Hz): + 12.3065 0.1785 -0.7234 + 0.1654 12.7930 -0.1316 + -0.7515 -0.1273 13.1695 + + Diagonalized JT*J matrix: + + J[13,18](DSO) -4.017 -4.682 1.730 iso= -2.323 + J[13,18](PSO) 4.008 4.376 -1.397 iso= 2.329 + J[13,18](FC) 12.720 12.720 12.720 iso= 12.720 + J[13,18](SD) 0.011 0.063 0.018 iso= 0.031 + J[13,18](SD/FC) -0.847 0.278 0.568 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,18](Total) 11.876 12.755 13.639 iso= 12.756 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.2517 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.5967 -0.2653 0.6257 + 0.5944 -1.0588 3.3482 + 0.3477 0.4973 2.5210 +Paramagnetic contribution to J (Hz): + 2.4430 0.3554 -0.4345 + -0.5084 0.9231 -3.1602 + -0.1731 -0.2917 -2.3357 +Fermi-contact contribution to J (Hz): + -0.2637 0.0000 0.0000 + 0.0000 -0.2637 0.0000 + 0.0000 0.0000 -0.2637 +Spin-dipolar contribution to J (Hz): + 0.0183 0.0022 -0.0090 + -0.0011 -0.0130 0.0284 + 0.0058 0.0091 0.0265 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1371 -0.1074 -0.1857 + -0.1074 0.0118 0.0418 + -0.1857 0.0418 0.1252 + +Total spin-spin coupling tensor J (Hz): + -0.5362 -0.0151 -0.0035 + -0.0225 -0.4006 0.2582 + -0.0053 0.2566 0.0734 + + Diagonalized JT*J matrix: + + J[13,19](DSO) 3.348 -1.997 -2.486 iso= -0.378 + J[13,19](PSO) -3.073 1.778 2.325 iso= 0.343 + J[13,19](FC) -0.264 -0.264 -0.264 iso= -0.264 + J[13,19](SD) 0.034 -0.014 0.011 iso= 0.011 + J[13,19](SD/FC) 0.142 -0.010 -0.132 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,19](Total) 0.186 -0.506 -0.544 iso= -0.288 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8364 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.0037 -0.2232 2.9750 + -0.4449 -2.7026 -0.1908 + 1.3136 0.0214 0.8039 +Paramagnetic contribution to J (Hz): + 2.0176 0.2238 -2.7699 + 0.4413 2.5508 0.2297 + -1.0818 0.0124 -0.6924 +Fermi-contact contribution to J (Hz): + -0.6251 0.0000 0.0000 + 0.0000 -0.6251 0.0000 + 0.0000 0.0000 -0.6251 +Spin-dipolar contribution to J (Hz): + 0.0046 0.0139 -0.0236 + -0.0342 -0.0002 -0.0147 + -0.0128 0.0073 -0.0088 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0351 -0.1556 -0.0901 + -0.1556 0.1768 -0.0183 + -0.0901 -0.0183 -0.1417 + +Total spin-spin coupling tensor J (Hz): + -0.6416 -0.1411 0.0914 + -0.1934 -0.6003 0.0059 + 0.1289 0.0228 -0.6641 + + Diagonalized JT*J matrix: + + J[13,20](DSO) -0.918 0.240 -3.224 iso= -1.301 + J[13,20](PSO) 0.935 -0.109 3.051 iso= 1.292 + J[13,20](FC) -0.625 -0.625 -0.625 iso= -0.625 + J[13,20](SD) 0.005 -0.016 0.007 iso= -0.001 + J[13,20](SD/FC) 0.169 -0.121 -0.048 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,20](Total) -0.434 -0.632 -0.840 iso= -0.635 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8562 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.3951 0.6468 2.1526 + 1.7091 -0.7754 1.7259 + 0.7625 0.3310 -0.8239 +Paramagnetic contribution to J (Hz): + 0.5225 -0.4926 -2.0236 + -1.5593 0.7456 -1.6407 + -0.6410 -0.2469 0.7403 +Fermi-contact contribution to J (Hz): + -0.1000 0.0000 0.0000 + 0.0000 -0.1000 0.0000 + 0.0000 0.0000 -0.1000 +Spin-dipolar contribution to J (Hz): + -0.0140 -0.0187 -0.0065 + 0.0014 0.0073 0.0194 + -0.0091 -0.0152 0.0011 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1982 -0.1182 -0.0815 + -0.1182 0.1215 0.0172 + -0.0815 0.0172 0.0766 + +Total spin-spin coupling tensor J (Hz): + -0.1848 0.0173 0.0410 + 0.0329 -0.0010 0.1218 + 0.0309 0.0860 -0.1059 + + Diagonalized JT*J matrix: + + J[13,21](DSO) 0.222 -0.502 -1.714 iso= -0.665 + J[13,21](PSO) -0.165 0.486 1.688 iso= 0.669 + J[13,21](FC) -0.100 -0.100 -0.100 iso= -0.100 + J[13,21](SD) 0.006 -0.007 -0.005 iso= -0.002 + J[13,21](SD/FC) 0.098 -0.029 -0.069 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,21](Total) 0.060 -0.152 -0.200 iso= -0.097 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3076 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.9895 -0.0699 1.8817 + 1.6549 4.6867 2.8039 + -1.2055 -0.6555 2.6725 +Paramagnetic contribution to J (Hz): + -1.7047 0.7445 -1.6571 + -0.9458 -4.5560 -2.5987 + 1.3677 0.7634 -3.0881 +Fermi-contact contribution to J (Hz): + -0.4219 0.0000 0.0000 + 0.0000 -0.4219 0.0000 + 0.0000 0.0000 -0.4219 +Spin-dipolar contribution to J (Hz): + -0.0706 0.0492 -0.0412 + -0.0178 0.0205 -0.0165 + 0.0536 0.1028 -0.0745 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0722 0.7430 0.2435 + 0.7430 0.5169 0.3552 + 0.2435 0.3552 -0.4447 + +Total spin-spin coupling tensor J (Hz): + -0.2799 1.4668 0.4269 + 1.4343 0.2462 0.5439 + 0.4592 0.5658 -1.3567 + + Diagonalized JT*J matrix: + + J[13,22](DSO) 2.260 2.388 4.701 iso= 3.116 + J[13,22](PSO) -2.691 -2.781 -3.877 iso= -3.116 + J[13,22](FC) -0.422 -0.422 -0.422 iso= -0.422 + J[13,22](SD) -0.050 -0.086 0.011 iso= -0.042 + J[13,22](SD/FC) -0.573 -0.481 1.054 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,22](Total) -1.476 -1.381 1.467 iso= -0.463 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6637 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.3010 -0.7872 2.0955 + -1.9735 3.0713 -0.6574 + -1.4339 0.2328 1.9971 +Paramagnetic contribution to J (Hz): + -1.7608 0.5674 -2.1410 + 1.7685 -3.3165 0.6686 + 1.3193 -0.2111 -2.2838 +Fermi-contact contribution to J (Hz): + -0.0416 0.0000 0.0000 + 0.0000 -0.0416 0.0000 + 0.0000 0.0000 -0.0416 +Spin-dipolar contribution to J (Hz): + -0.0053 -0.0651 -0.0377 + -0.0035 -0.0091 0.0074 + 0.0406 -0.0075 -0.0421 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.4580 -0.4609 -0.0229 + -0.4609 -0.1317 0.0171 + -0.0229 0.0171 -0.3263 + +Total spin-spin coupling tensor J (Hz): + 0.9513 -0.7458 -0.1060 + -0.6694 -0.4276 0.0357 + -0.0969 0.0313 -0.6968 + + Diagonalized JT*J matrix: + + J[13,23](DSO) 2.095 1.755 3.519 iso= 2.456 + J[13,23](PSO) -2.379 -2.020 -2.962 iso= -2.454 + J[13,23](FC) -0.042 -0.042 -0.042 iso= -0.042 + J[13,23](SD) -0.041 -0.037 0.021 iso= -0.019 + J[13,23](SD/FC) -0.333 -0.375 0.709 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,23](Total) -0.699 -0.719 1.245 iso= -0.058 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1132 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.5871 -1.8336 2.2577 + -2.5859 -3.9926 -3.0368 + 2.6035 -2.2937 -1.3586 +Paramagnetic contribution to J (Hz): + 2.9458 1.7408 -2.5450 + 2.3590 3.9909 2.6773 + -2.8168 2.0552 0.9691 +Fermi-contact contribution to J (Hz): + 18.6797 0.0000 0.0000 + 0.0000 18.6797 0.0000 + 0.0000 0.0000 18.6797 +Spin-dipolar contribution to J (Hz): + 0.1598 0.1469 0.1366 + 0.1896 0.3772 -0.0295 + 0.1235 -0.0697 0.0897 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.5551 -0.4288 0.3308 + -0.4288 -1.1429 0.3714 + 0.3308 0.3714 0.5877 + +Total spin-spin coupling tensor J (Hz): + 18.7532 -0.3747 0.1801 + -0.4661 17.9123 -0.0176 + 0.2411 0.0632 18.9675 + + Diagonalized JT*J matrix: + + J[14,15](DSO) -5.245 -5.000 1.307 iso= -2.979 + J[14,15](PSO) 5.091 4.703 -1.888 iso= 2.635 + J[14,15](FC) 18.680 18.680 18.680 iso= 18.680 + J[14,15](SD) 0.462 -0.059 0.224 iso= 0.209 + J[14,15](SD/FC) -1.257 0.442 0.815 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,15](Total) 17.730 18.765 19.138 iso= 18.544 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4413 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.6955 1.9308 -2.1347 + -3.0357 2.5054 -4.8821 + 0.2642 -0.1056 -1.1368 +Paramagnetic contribution to J (Hz): + 1.7912 -2.2770 1.9042 + 3.0818 -1.8777 4.3873 + -0.6739 -0.7605 0.6679 +Fermi-contact contribution to J (Hz): + 11.2751 0.0000 0.0000 + 0.0000 11.2751 0.0000 + 0.0000 0.0000 11.2751 +Spin-dipolar contribution to J (Hz): + -0.0750 0.3290 -0.0722 + -0.2609 0.1224 -0.3929 + 0.2194 0.1729 -0.0541 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1889 0.0012 0.0691 + 0.0012 -0.2678 0.2087 + 0.0691 0.2087 0.0787 + +Total spin-spin coupling tensor J (Hz): + 10.4848 -0.0161 -0.2334 + -0.2136 11.7575 -0.6789 + -0.1211 -0.4845 10.8309 + + Diagonalized JT*J matrix: + + J[14,16](DSO) -3.643 -1.454 3.771 iso= -0.442 + J[14,16](PSO) 2.437 0.963 -2.819 iso= 0.194 + J[14,16](FC) 11.275 11.275 11.275 iso= 11.275 + J[14,16](SD) -0.008 -0.174 0.175 iso= -0.002 + J[14,16](SD/FC) 0.245 0.119 -0.364 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,16](Total) 10.305 10.730 12.038 iso= 11.024 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7834 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.6078 -0.3012 2.6408 + -1.5842 -2.8486 -1.0144 + 0.7181 -0.1161 -1.5511 +Paramagnetic contribution to J (Hz): + -0.5110 0.2667 -2.4717 + 1.5971 2.6555 1.0063 + -0.6041 0.0946 1.5168 +Fermi-contact contribution to J (Hz): + -0.4440 0.0000 0.0000 + 0.0000 -0.4440 0.0000 + 0.0000 0.0000 -0.4440 +Spin-dipolar contribution to J (Hz): + -0.0531 -0.0029 -0.0200 + -0.0288 -0.0393 0.0129 + -0.0364 0.0094 -0.0140 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1694 0.0632 -0.1536 + 0.0632 0.0641 -0.0549 + -0.1536 -0.0549 0.1053 + +Total spin-spin coupling tensor J (Hz): + -0.5697 0.0258 -0.0045 + 0.0473 -0.6123 -0.0501 + -0.0760 -0.0670 -0.3870 + + Diagonalized JT*J matrix: + + J[14,17](DSO) -1.976 0.107 -1.923 iso= -1.264 + J[14,17](PSO) 1.892 0.001 1.768 iso= 1.220 + J[14,17](FC) -0.444 -0.444 -0.444 iso= -0.444 + J[14,17](SD) -0.014 -0.070 -0.023 iso= -0.035 + J[14,17](SD/FC) 0.179 -0.164 -0.016 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,17](Total) -0.362 -0.569 -0.638 iso= -0.523 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8430 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.8190 -0.2442 0.9699 + -0.3717 -3.1334 -0.2005 + 2.9597 0.1887 0.6673 +Paramagnetic contribution to J (Hz): + 1.8085 0.2125 -0.8189 + 0.3790 2.9715 0.2665 + -2.7865 -0.1871 -0.6197 +Fermi-contact contribution to J (Hz): + -0.5460 0.0000 0.0000 + 0.0000 -0.5460 0.0000 + 0.0000 0.0000 -0.5460 +Spin-dipolar contribution to J (Hz): + -0.0213 -0.0205 -0.0414 + -0.0205 -0.0302 -0.0153 + -0.0200 0.0113 -0.0333 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0070 -0.1052 -0.1392 + -0.1052 0.1746 0.0091 + -0.1392 0.0091 -0.1676 + +Total spin-spin coupling tensor J (Hz): + -0.5848 -0.1574 -0.0296 + -0.1184 -0.5635 0.0598 + 0.0140 0.0220 -0.6993 + + Diagonalized JT*J matrix: + + J[14,18](DSO) -2.462 0.902 -2.725 iso= -1.428 + J[14,18](PSO) 2.366 -0.756 2.550 iso= 1.387 + J[14,18](FC) -0.546 -0.546 -0.546 iso= -0.546 + J[14,18](SD) -0.002 -0.063 -0.020 iso= -0.028 + J[14,18](SD/FC) 0.212 -0.223 0.011 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,18](Total) -0.431 -0.686 -0.731 iso= -0.616 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7431 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.2543 0.2613 0.8803 + 1.4642 -0.0819 0.9434 + -0.6019 -0.3551 -0.7204 +Paramagnetic contribution to J (Hz): + -0.1917 -0.1773 -0.8620 + -1.3713 0.0848 -0.9274 + 0.6253 0.3769 0.6597 +Fermi-contact contribution to J (Hz): + 0.0270 0.0000 0.0000 + 0.0000 0.0270 0.0000 + 0.0000 0.0000 0.0270 +Spin-dipolar contribution to J (Hz): + 0.0030 -0.0027 0.0001 + 0.0132 0.0083 0.0023 + -0.0024 -0.0024 0.0059 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0156 -0.0076 0.0159 + -0.0076 -0.0125 0.0256 + 0.0159 0.0256 -0.0031 + +Total spin-spin coupling tensor J (Hz): + 0.1083 0.0737 0.0343 + 0.0985 0.0257 0.0439 + 0.0369 0.0450 -0.0310 + + Diagonalized JT*J matrix: + + J[14,22](DSO) -0.638 -0.839 0.930 iso= -0.183 + J[14,22](PSO) 0.580 0.778 -0.805 iso= 0.184 + J[14,22](FC) 0.027 0.027 0.027 iso= 0.027 + J[14,22](SD) 0.003 0.006 0.008 iso= 0.006 + J[14,22](SD/FC) 0.012 -0.027 0.015 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,22](Total) -0.016 -0.056 0.175 iso= 0.034 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7428 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.9869 0.0054 1.1190 + -0.5137 -0.4386 0.0223 + -0.8545 -0.1892 -0.4841 +Paramagnetic contribution to J (Hz): + -0.8818 0.0040 -1.1138 + 0.5411 0.3808 -0.0302 + 0.8519 0.1801 0.4250 +Fermi-contact contribution to J (Hz): + -0.0018 0.0000 0.0000 + 0.0000 -0.0018 0.0000 + 0.0000 0.0000 -0.0018 +Spin-dipolar contribution to J (Hz): + -0.0099 -0.0083 0.0049 + 0.0076 -0.0139 -0.0014 + -0.0056 -0.0047 0.0025 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0004 -0.0213 0.0334 + -0.0213 0.0079 -0.0003 + 0.0334 -0.0003 -0.0075 + +Total spin-spin coupling tensor J (Hz): + 0.0930 -0.0202 0.0435 + 0.0137 -0.0657 -0.0097 + 0.0253 -0.0141 -0.0659 + + Diagonalized JT*J matrix: + + J[14,23](DSO) -0.301 -0.531 0.896 iso= 0.021 + J[14,23](PSO) 0.300 0.464 -0.840 iso= -0.025 + J[14,23](FC) -0.002 -0.002 -0.002 iso= -0.002 + J[14,23](SD) -0.008 -0.005 -0.008 iso= -0.007 + J[14,23](SD/FC) -0.026 -0.006 0.033 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,23](Total) -0.037 -0.080 0.079 iso= -0.013 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8742 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.7626 -1.1143 7.4855 + 5.3868 -8.1731 5.9865 + 4.3404 -0.2460 -2.1723 +Paramagnetic contribution to J (Hz): + 0.2066 1.4233 -5.5234 + -4.2221 8.0527 -5.4090 + -2.7960 0.0017 2.5398 +Fermi-contact contribution to J (Hz): + 2.2020 0.0000 0.0000 + 0.0000 2.2020 0.0000 + 0.0000 0.0000 2.2020 +Spin-dipolar contribution to J (Hz): + 0.2111 -0.5435 0.6304 + 0.8372 0.6282 0.4194 + -0.0390 -0.9077 0.2300 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.7686 -1.1251 -2.1586 + -1.1251 -1.6021 1.4313 + -2.1586 1.4313 0.8337 + +Total spin-spin coupling tensor J (Hz): + 4.1510 -1.3596 0.4339 + 0.8767 1.1077 2.4283 + -0.6533 0.2793 3.6332 + + Diagonalized JT*J matrix: + + J[15,16](DSO) -7.752 -6.464 4.633 iso= -3.194 + J[15,16](PSO) 7.883 5.233 -2.317 iso= 3.600 + J[15,16](FC) 2.202 2.202 2.202 iso= 2.202 + J[15,16](SD) 0.714 -0.171 0.526 iso= 0.356 + J[15,16](SD/FC) -2.202 3.589 -1.388 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,16](Total) 0.845 4.389 3.657 iso= 2.964 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4066 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.9837 3.3116 -2.1963 + -1.4872 1.2309 -0.7198 + -0.7802 -0.5331 2.2755 +Paramagnetic contribution to J (Hz): + -2.6616 -2.6526 2.0782 + 2.0557 -1.1626 0.6290 + 0.6573 0.4617 -2.6944 +Fermi-contact contribution to J (Hz): + -0.2549 0.0000 0.0000 + 0.0000 -0.2549 0.0000 + 0.0000 0.0000 -0.2549 +Spin-dipolar contribution to J (Hz): + 0.0475 -0.0551 -0.0013 + 0.1286 0.0217 -0.0369 + -0.0552 -0.0564 -0.0263 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.3505 0.3903 -0.3975 + 0.3903 -0.2011 -0.2795 + -0.3975 -0.2795 -0.1493 + +Total spin-spin coupling tensor J (Hz): + 0.4651 0.9943 -0.5170 + 1.0874 -0.3660 -0.4072 + -0.5756 -0.4074 -0.8495 + + Diagonalized JT*J matrix: + + J[15,17](DSO) 1.252 1.202 4.037 iso= 2.163 + J[15,17](PSO) -1.694 -1.543 -3.282 iso= -2.173 + J[15,17](FC) -0.255 -0.255 -0.255 iso= -0.255 + J[15,17](SD) -0.000 -0.044 0.087 iso= 0.014 + J[15,17](SD/FC) -0.288 -0.442 0.730 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,17](Total) -0.985 -1.082 1.316 iso= -0.250 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3509 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.4902 0.1024 -0.9883 + -0.9328 3.5110 -0.8202 + 0.5618 4.0235 2.0085 +Paramagnetic contribution to J (Hz): + -1.7508 0.3590 1.1461 + 1.3683 -2.9956 1.2166 + -0.3482 -3.5571 -2.2906 +Fermi-contact contribution to J (Hz): + -0.2588 0.0000 0.0000 + 0.0000 -0.2588 0.0000 + 0.0000 0.0000 -0.2588 +Spin-dipolar contribution to J (Hz): + -0.0635 -0.0200 0.0539 + 0.0304 0.0643 0.1297 + -0.0267 -0.0627 -0.0033 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.4314 0.0619 0.0758 + 0.0619 0.5838 0.5476 + 0.0758 0.5476 -0.1525 + +Total spin-spin coupling tensor J (Hz): + -1.0143 0.5034 0.2875 + 0.5277 0.9047 1.0738 + 0.2628 0.9513 -0.6967 + + Diagonalized JT*J matrix: + + J[15,18](DSO) 1.722 1.129 4.159 iso= 2.337 + J[15,18](PSO) -2.192 -1.493 -3.352 iso= -2.346 + J[15,18](FC) -0.259 -0.259 -0.259 iso= -0.259 + J[15,18](SD) -0.036 -0.037 0.071 iso= -0.001 + J[15,18](SD/FC) -0.351 -0.474 0.825 iso= -0.000 + --------------- --------------- --------------- --------------- + J[15,18](Total) -1.116 -1.134 1.445 iso= -0.269 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6955 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.3322 0.2451 -0.4008 + 0.3913 1.0720 -0.4676 + 0.2990 1.1828 -1.1231 +Paramagnetic contribution to J (Hz): + 1.2946 -0.1678 0.4153 + -0.3218 -0.9595 0.5010 + -0.2896 -1.1638 1.0556 +Fermi-contact contribution to J (Hz): + 0.0389 0.0000 0.0000 + 0.0000 0.0389 0.0000 + 0.0000 0.0000 0.0389 +Spin-dipolar contribution to J (Hz): + 0.0064 0.0117 0.0039 + -0.0035 0.0154 -0.0077 + 0.0061 0.0022 0.0098 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0674 -0.0683 0.0007 + -0.0683 0.0519 0.0083 + 0.0007 0.0083 0.0155 + +Total spin-spin coupling tensor J (Hz): + -0.0596 0.0207 0.0191 + -0.0023 0.2188 0.0340 + 0.0162 0.0296 -0.0033 + + Diagonalized JT*J matrix: + + J[15,19](DSO) -1.242 -1.249 1.108 iso= -0.461 + J[15,19](PSO) 1.173 1.213 -0.996 iso= 0.464 + J[15,19](FC) 0.039 0.039 0.039 iso= 0.039 + J[15,19](SD) 0.013 0.005 0.014 iso= 0.011 + J[15,19](SD/FC) 0.014 -0.071 0.058 iso= -0.000 + --------------- --------------- --------------- --------------- + J[15,19](Total) -0.003 -0.063 0.222 iso= 0.052 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4656 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.2445 1.6013 -0.3674 + -0.2074 0.1375 -0.3585 + 0.6586 1.3560 -0.3822 +Paramagnetic contribution to J (Hz): + -0.2189 -1.5017 0.3934 + 0.3340 -0.0952 0.4137 + -0.6426 -1.3189 0.3111 +Fermi-contact contribution to J (Hz): + 0.1415 0.0000 0.0000 + 0.0000 0.1415 0.0000 + 0.0000 0.0000 0.1415 +Spin-dipolar contribution to J (Hz): + 0.0157 0.0007 0.0066 + 0.0091 0.0142 0.0065 + 0.0029 -0.0038 0.0126 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0315 0.0201 0.0168 + 0.0201 -0.0297 0.0291 + 0.0168 0.0291 -0.0019 + +Total spin-spin coupling tensor J (Hz): + 0.2144 0.1204 0.0494 + 0.1559 0.1684 0.0908 + 0.0357 0.0625 0.0811 + + Diagonalized JT*J matrix: + + J[15,20](DSO) -0.755 -0.259 1.013 iso= -0.000 + J[15,20](PSO) 0.668 0.194 -0.865 iso= -0.001 + J[15,20](FC) 0.142 0.142 0.142 iso= 0.142 + J[15,20](SD) 0.012 0.008 0.022 iso= 0.014 + J[15,20](SD/FC) -0.042 -0.002 0.043 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,20](Total) 0.025 0.084 0.355 iso= 0.155 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5626 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.0101 0.8131 -0.7040 + -0.6166 0.2078 -0.1409 + -0.5180 -0.9432 0.9761 +Paramagnetic contribution to J (Hz): + 0.0221 -0.7452 0.6431 + 0.6854 -0.2312 0.0883 + 0.4562 0.9003 -0.9962 +Fermi-contact contribution to J (Hz): + -0.0022 0.0000 0.0000 + 0.0000 -0.0022 0.0000 + 0.0000 0.0000 -0.0022 +Spin-dipolar contribution to J (Hz): + 0.0051 0.0009 -0.0052 + -0.0032 0.0078 -0.0074 + 0.0055 -0.0048 -0.0024 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0125 0.0067 -0.0504 + 0.0067 -0.0173 -0.0373 + -0.0504 -0.0373 0.0298 + +Total spin-spin coupling tensor J (Hz): + 0.0227 0.0755 -0.1166 + 0.0723 -0.0351 -0.0974 + -0.1067 -0.0849 0.0051 + + Diagonalized JT*J matrix: + + J[15,23](DSO) 0.002 -0.179 1.371 iso= 0.398 + J[15,23](PSO) -0.066 0.123 -1.263 iso= -0.402 + J[15,23](FC) -0.002 -0.002 -0.002 iso= -0.002 + J[15,23](SD) 0.009 -0.003 0.005 iso= 0.003 + J[15,23](SD/FC) -0.025 -0.048 0.073 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,23](Total) -0.082 -0.109 0.184 iso= -0.002 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9060 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.7720 2.3959 0.7190 + -0.1801 -1.6843 0.0354 + 0.1630 0.3306 -1.4393 +Paramagnetic contribution to J (Hz): + -0.6649 -2.2126 -0.6723 + 0.3181 1.6391 -0.0006 + -0.1247 -0.2731 1.3259 +Fermi-contact contribution to J (Hz): + -0.0054 0.0000 0.0000 + 0.0000 -0.0054 0.0000 + 0.0000 0.0000 -0.0054 +Spin-dipolar contribution to J (Hz): + -0.0385 -0.0356 -0.0033 + 0.0122 -0.0232 0.0234 + -0.0376 -0.0101 -0.0188 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1234 -0.1257 -0.0072 + -0.1257 -0.0137 -0.0140 + -0.0072 -0.0140 0.1371 + +Total spin-spin coupling tensor J (Hz): + -0.0602 0.0220 0.0362 + 0.0245 -0.0876 0.0442 + -0.0065 0.0334 -0.0004 + + Diagonalized JT*J matrix: + + J[16,17](DSO) 0.333 -0.636 -2.049 iso= -0.784 + J[16,17](PSO) -0.207 0.608 1.898 iso= 0.767 + J[16,17](FC) -0.005 -0.005 -0.005 iso= -0.005 + J[16,17](SD) -0.045 -0.011 -0.025 iso= -0.027 + J[16,17](SD/FC) -0.068 -0.004 0.072 iso= 0.000 + --------------- --------------- --------------- --------------- + J[16,17](Total) 0.008 -0.048 -0.108 iso= -0.049 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9258 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.9446 0.8752 0.2516 + 0.6338 -0.9512 0.3659 + 1.8836 2.3585 -0.6587 +Paramagnetic contribution to J (Hz): + 0.9399 -0.7338 -0.1844 + -0.5092 0.9655 -0.2623 + -1.7783 -2.2133 0.5985 +Fermi-contact contribution to J (Hz): + 0.0408 0.0000 0.0000 + 0.0000 0.0408 0.0000 + 0.0000 0.0000 0.0408 +Spin-dipolar contribution to J (Hz): + -0.0215 -0.0267 -0.0178 + 0.0077 -0.0259 0.0185 + -0.0316 -0.0229 -0.0264 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0492 -0.1487 -0.0732 + -0.1487 -0.0663 -0.0974 + -0.0732 -0.0974 0.0172 + +Total spin-spin coupling tensor J (Hz): + 0.0637 -0.0340 -0.0238 + -0.0165 -0.0371 0.0247 + 0.0006 0.0249 -0.0287 + + Diagonalized JT*J matrix: + + J[16,18](DSO) 1.258 -2.134 -1.678 iso= -0.852 + J[16,18](PSO) -1.079 2.019 1.564 iso= 0.835 + J[16,18](FC) 0.041 0.041 0.041 iso= 0.041 + J[16,18](SD) -0.049 -0.022 -0.002 iso= -0.025 + J[16,18](SD/FC) -0.180 0.037 0.143 iso= -0.000 + --------------- --------------- --------------- --------------- + J[16,18](Total) -0.011 -0.059 0.068 iso= -0.001 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7730 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.2571 -5.5250 -4.5369 + 0.0840 -5.7424 -0.1271 + -8.1439 8.5311 2.0184 +Paramagnetic contribution to J (Hz): + 0.4133 4.4992 2.8439 + -0.7135 5.4879 0.4538 + 6.2231 -7.6054 -1.0062 +Fermi-contact contribution to J (Hz): + -14.4366 0.0000 0.0000 + 0.0000 -14.4366 0.0000 + 0.0000 0.0000 -14.4366 +Spin-dipolar contribution to J (Hz): + 0.0635 -0.4863 -0.2842 + 0.0230 0.7685 -0.5950 + -0.5287 0.1486 0.4452 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 2.1663 1.4097 2.3131 + 1.4097 -2.0878 1.4634 + 2.3131 1.4634 -0.0782 + +Total spin-spin coupling tensor J (Hz): + -12.0507 -0.1023 0.3359 + 0.8033 -16.0104 1.1950 + -0.1364 2.5376 -13.0573 + + Diagonalized JT*J matrix: + + J[17,18](DSO) -5.395 8.974 -7.560 iso= -1.327 + J[17,18](PSO) 4.042 -6.203 7.056 iso= 1.632 + J[17,18](FC) -14.437 -14.437 -14.437 iso= -14.437 + J[17,18](SD) -0.288 0.682 0.883 iso= 0.426 + J[17,18](SD/FC) 4.233 -1.365 -2.867 iso= 0.000 + --------------- --------------- --------------- --------------- + J[17,18](Total) -11.846 -12.348 -16.925 iso= -13.706 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0946 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.2181 -1.1713 -0.4047 + -1.4392 1.5495 1.9629 + -0.5939 3.3036 -3.4456 +Paramagnetic contribution to J (Hz): + 4.8689 1.2036 0.3994 + 1.4628 -1.0481 -1.6261 + 0.6252 -2.9872 3.2681 +Fermi-contact contribution to J (Hz): + 15.2735 0.0000 0.0000 + 0.0000 15.2735 0.0000 + 0.0000 0.0000 15.2735 +Spin-dipolar contribution to J (Hz): + 0.0522 -0.0228 -0.0147 + -0.0184 -0.0341 -0.0173 + -0.0008 -0.0456 0.0359 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0068 -0.6530 -0.2277 + -0.6530 -0.2978 -0.1635 + -0.2277 -0.1635 0.3045 + +Total spin-spin coupling tensor J (Hz): + 14.9696 -0.6435 -0.2477 + -0.6478 15.4430 0.1560 + -0.1972 0.1072 15.4364 + + Diagonalized JT*J matrix: + + J[17,19](DSO) -4.073 -4.574 1.533 iso= -2.371 + J[17,19](PSO) 4.057 4.265 -1.233 iso= 2.363 + J[17,19](FC) 15.273 15.273 15.273 iso= 15.273 + J[17,19](SD) 0.001 0.048 0.005 iso= 0.018 + J[17,19](SD/FC) -0.752 0.336 0.416 iso= -0.000 + --------------- --------------- --------------- --------------- + J[17,19](Total) 14.506 15.349 15.995 iso= 15.283 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4821 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.3601 4.4921 2.2036 + -0.7407 0.4587 0.7912 + 0.4396 5.0282 1.2375 +Paramagnetic contribution to J (Hz): + 1.2329 -4.0388 -1.8414 + 1.1280 -0.3044 -0.3219 + -0.0588 -4.5157 -1.2606 +Fermi-contact contribution to J (Hz): + 3.7906 0.0000 0.0000 + 0.0000 3.7906 0.0000 + 0.0000 0.0000 3.7906 +Spin-dipolar contribution to J (Hz): + 0.1129 -0.0204 0.1438 + 0.0261 0.1602 0.0095 + 0.0008 0.0801 0.0328 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2503 -0.0048 0.0388 + -0.0048 -0.1013 0.2455 + 0.0388 0.2455 0.3516 + +Total spin-spin coupling tensor J (Hz): + 3.5260 0.4282 0.5448 + 0.4087 4.0038 0.7243 + 0.4204 0.8380 4.1519 + + Diagonalized JT*J matrix: + + J[17,20](DSO) -1.788 -2.494 4.619 iso= 0.112 + J[17,20](PSO) 1.377 2.074 -3.783 iso= -0.111 + J[17,20](FC) 3.791 3.791 3.791 iso= 3.791 + J[17,20](SD) 0.022 0.114 0.170 iso= 0.102 + J[17,20](SD/FC) -0.138 -0.184 0.322 iso= -0.000 + --------------- --------------- --------------- --------------- + J[17,20](Total) 3.263 3.300 5.118 iso= 3.894 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8832 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.3966 2.5947 0.2045 + 0.6471 1.0937 0.0067 + 0.4431 0.3256 -2.6520 +Paramagnetic contribution to J (Hz): + 2.3518 -2.4241 -0.2072 + -0.4406 -0.9265 -0.0385 + -0.4332 -0.3431 2.5042 +Fermi-contact contribution to J (Hz): + -0.5914 0.0000 0.0000 + 0.0000 -0.5914 0.0000 + 0.0000 0.0000 -0.5914 +Spin-dipolar contribution to J (Hz): + 0.0095 -0.0157 -0.0133 + -0.0063 -0.0152 -0.0070 + 0.0251 0.0217 0.0009 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0183 -0.0957 0.1377 + -0.0957 -0.1848 0.0355 + 0.1377 0.0355 0.1665 + +Total spin-spin coupling tensor J (Hz): + -0.6084 0.0592 0.1216 + 0.1044 -0.6243 -0.0032 + 0.1727 0.0397 -0.5718 + + Diagonalized JT*J matrix: + + J[17,21](DSO) -1.134 0.292 -3.113 iso= -1.318 + J[17,21](PSO) 1.131 -0.151 2.950 iso= 1.310 + J[17,21](FC) -0.591 -0.591 -0.591 iso= -0.591 + J[17,21](SD) 0.007 -0.019 0.008 iso= -0.002 + J[17,21](SD/FC) 0.169 -0.157 -0.012 iso= 0.000 + --------------- --------------- --------------- --------------- + J[17,21](Total) -0.419 -0.627 -0.758 iso= -0.601 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.3623 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.8512 -0.2584 0.3712 + -0.3826 2.4422 -0.2770 + 0.0147 -2.8692 -1.3835 +Paramagnetic contribution to J (Hz): + 2.6530 0.3730 -0.4044 + 0.4716 -2.1986 0.0743 + -0.0602 2.7128 1.2366 +Fermi-contact contribution to J (Hz): + -0.2081 0.0000 0.0000 + 0.0000 -0.2081 0.0000 + 0.0000 0.0000 -0.2081 +Spin-dipolar contribution to J (Hz): + 0.0260 -0.0059 -0.0053 + -0.0005 0.0183 -0.0043 + -0.0079 -0.0195 -0.0166 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0492 -0.2137 0.0810 + -0.2137 0.0480 0.0292 + 0.0810 0.0292 0.0012 + +Total spin-spin coupling tensor J (Hz): + -0.4295 -0.1049 0.0425 + -0.1252 0.1018 -0.1777 + 0.0276 -0.1467 -0.3704 + + Diagonalized JT*J matrix: + + J[17,22](DSO) 2.897 -1.884 -2.806 iso= -0.597 + J[17,22](PSO) -2.644 1.679 2.656 iso= 0.564 + J[17,22](FC) -0.208 -0.208 -0.208 iso= -0.208 + J[17,22](SD) 0.022 -0.020 0.025 iso= 0.009 + J[17,22](SD/FC) 0.105 0.016 -0.121 iso= 0.000 + --------------- --------------- --------------- --------------- + J[17,22](Total) 0.173 -0.418 -0.453 iso= -0.233 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4480 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.2967 1.3545 0.3259 + -1.2025 2.0255 0.7104 + -0.7581 -3.1957 4.0903 +Paramagnetic contribution to J (Hz): + -1.2599 -1.0905 -0.8681 + 1.4103 -2.3038 -0.9581 + 0.2417 2.8975 -3.8543 +Fermi-contact contribution to J (Hz): + -0.1002 0.0000 0.0000 + 0.0000 -0.1002 0.0000 + 0.0000 0.0000 -0.1002 +Spin-dipolar contribution to J (Hz): + -0.0551 -0.0476 -0.0284 + 0.0730 -0.0548 -0.1009 + 0.0167 0.0452 0.0394 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.3039 0.1336 -0.3060 + 0.1336 -0.2112 -0.3860 + -0.3060 -0.3860 0.5150 + +Total spin-spin coupling tensor J (Hz): + -0.4223 0.3500 -0.8767 + 0.4144 -0.6444 -0.7346 + -0.8057 -0.6390 0.6902 + + Diagonalized JT*J matrix: + + J[17,23](DSO) 1.538 1.682 4.192 iso= 2.471 + J[17,23](PSO) -1.864 -2.083 -3.471 iso= -2.473 + J[17,23](FC) -0.100 -0.100 -0.100 iso= -0.100 + J[17,23](SD) -0.040 -0.067 0.036 iso= -0.024 + J[17,23](SD/FC) -0.395 -0.352 0.746 iso= -0.000 + --------------- --------------- --------------- --------------- + J[17,23](Total) -0.860 -0.919 1.403 iso= -0.125 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 24 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6156 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.1172 1.8870 -0.2449 + 0.6512 -0.1644 -0.2189 + 0.5144 -0.0176 -1.1161 +Paramagnetic contribution to J (Hz): + 0.1986 -1.8041 0.2144 + -0.5673 0.1448 0.2134 + -0.5398 0.0093 1.0644 +Fermi-contact contribution to J (Hz): + 0.0561 0.0000 0.0000 + 0.0000 0.0561 0.0000 + 0.0000 0.0000 0.0561 +Spin-dipolar contribution to J (Hz): + -0.0061 0.0124 0.0048 + -0.0260 0.0211 0.0132 + 0.0021 -0.0240 -0.0223 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0198 0.0471 0.0598 + 0.0471 0.0639 0.0173 + 0.0598 0.0173 -0.0440 + +Total spin-spin coupling tensor J (Hz): + 0.1116 0.1424 0.0341 + 0.1051 0.1215 0.0249 + 0.0366 -0.0150 -0.0619 + + Diagonalized JT*J matrix: + + J[17,24](DSO) -1.176 -1.254 1.032 iso= -0.466 + J[17,24](PSO) 1.111 1.239 -0.942 iso= 0.469 + J[17,24](FC) 0.056 0.056 0.056 iso= 0.056 + J[17,24](SD) 0.010 -0.020 0.002 iso= -0.002 + J[17,24](SD/FC) -0.004 -0.087 0.090 iso= -0.000 + --------------- --------------- --------------- --------------- + J[17,24](Total) -0.003 -0.065 0.239 iso= 0.057 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 25 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3517 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.5648 1.4594 -0.4070 + -0.8321 -0.5151 0.3467 + -0.5824 -0.7873 0.1694 +Paramagnetic contribution to J (Hz): + -0.4498 -1.4245 0.3235 + 0.8648 0.4440 -0.3523 + 0.4878 0.7868 -0.1901 +Fermi-contact contribution to J (Hz): + 0.0317 0.0000 0.0000 + 0.0000 0.0317 0.0000 + 0.0000 0.0000 0.0317 +Spin-dipolar contribution to J (Hz): + -0.0180 0.0049 -0.0025 + -0.0222 -0.0208 -0.0129 + 0.0339 0.0101 0.0026 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0349 0.0083 -0.0407 + 0.0083 -0.0340 -0.0056 + -0.0407 -0.0056 -0.0009 + +Total spin-spin coupling tensor J (Hz): + 0.1636 0.0481 -0.1267 + 0.0189 -0.0942 -0.0241 + -0.1015 0.0041 0.0128 + + Diagonalized JT*J matrix: + + J[17,25](DSO) -0.165 -0.600 0.984 iso= 0.073 + J[17,25](PSO) 0.104 0.525 -0.824 iso= -0.065 + J[17,25](FC) 0.032 0.032 0.032 iso= 0.032 + J[17,25](SD) 0.011 -0.019 -0.028 iso= -0.012 + J[17,25](SD/FC) -0.027 -0.035 0.062 iso= -0.000 + --------------- --------------- --------------- --------------- + J[17,25](Total) -0.047 -0.097 0.226 iso= 0.027 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4752 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.4889 -0.2107 -0.8211 + 3.5608 4.1327 -3.7121 + 1.1495 1.8057 -2.2095 +Paramagnetic contribution to J (Hz): + 1.2609 0.6900 0.7522 + -3.0584 -3.4656 3.6333 + -1.1495 -1.8233 1.7930 +Fermi-contact contribution to J (Hz): + 3.9243 0.0000 0.0000 + 0.0000 3.9243 0.0000 + 0.0000 0.0000 3.9243 +Spin-dipolar contribution to J (Hz): + 0.0786 0.0333 0.0103 + 0.0879 0.1593 0.0125 + -0.1333 0.0697 0.0748 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2633 -0.0827 0.0135 + -0.0827 0.3740 -0.2372 + 0.0135 -0.2372 -0.1107 + +Total spin-spin coupling tensor J (Hz): + 3.5116 0.4299 -0.0451 + 0.5075 5.1247 -0.3035 + -0.1198 -0.1851 3.4719 + + Diagonalized JT*J matrix: + + J[18,19](DSO) -1.756 -2.512 4.702 iso= 0.145 + J[18,19](PSO) 1.344 2.101 -3.857 iso= -0.137 + J[18,19](FC) 3.924 3.924 3.924 iso= 3.924 + J[18,19](SD) 0.020 0.117 0.176 iso= 0.104 + J[18,19](SD/FC) -0.152 -0.191 0.343 iso= -0.000 + --------------- --------------- --------------- --------------- + J[18,19](Total) 3.381 3.440 5.287 iso= 4.036 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4596 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.6015 3.2310 -3.0686 + 0.4804 -0.6778 -0.9815 + 2.7915 2.1870 -2.5964 +Paramagnetic contribution to J (Hz): + -3.0150 -2.6489 3.1424 + 0.0697 0.5353 0.9810 + -2.6668 -2.0944 2.1641 +Fermi-contact contribution to J (Hz): + 3.4722 0.0000 0.0000 + 0.0000 3.4722 0.0000 + 0.0000 0.0000 3.4722 +Spin-dipolar contribution to J (Hz): + 0.1070 0.1010 -0.0061 + 0.0752 0.0543 0.0154 + 0.0867 -0.1088 0.1186 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.4647 -0.0537 -0.1099 + -0.0537 -0.2427 0.0136 + -0.1099 0.0136 -0.2219 + +Total spin-spin coupling tensor J (Hz): + 4.6304 0.6294 -0.0422 + 0.5716 3.1413 0.0285 + 0.1015 -0.0026 2.9365 + + Diagonalized JT*J matrix: + + J[18,20](DSO) -1.764 -2.203 4.294 iso= 0.109 + J[18,20](PSO) 1.340 1.774 -3.429 iso= -0.105 + J[18,20](FC) 3.472 3.472 3.472 iso= 3.472 + J[18,20](SD) 0.042 0.081 0.157 iso= 0.093 + J[18,20](SD/FC) -0.161 -0.188 0.349 iso= -0.000 + --------------- --------------- --------------- --------------- + J[18,20](Total) 2.929 2.937 4.843 iso= 3.569 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3287 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.0542 1.5066 -1.6822 + 1.7164 -0.8408 -1.7620 + -0.0584 -0.0926 -2.3102 +Paramagnetic contribution to J (Hz): + 1.1316 -1.3488 1.6068 + -1.5557 0.9036 1.6844 + -0.0331 0.0042 2.2332 +Fermi-contact contribution to J (Hz): + 0.3214 0.0000 0.0000 + 0.0000 0.3214 0.0000 + 0.0000 0.0000 0.3214 +Spin-dipolar contribution to J (Hz): + 0.0208 -0.0064 -0.0099 + 0.0016 0.0193 -0.0086 + 0.0120 0.0136 0.0233 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0394 -0.3136 0.1016 + -0.3136 -0.0079 0.0414 + 0.1016 0.0414 -0.0315 + +Total spin-spin coupling tensor J (Hz): + 0.4590 -0.1622 0.0163 + -0.1512 0.3955 -0.0449 + 0.0221 -0.0335 0.2362 + + Diagonalized JT*J matrix: + + J[18,21](DSO) -2.765 1.126 -2.566 iso= -1.402 + J[18,21](PSO) 2.650 -0.860 2.478 iso= 1.423 + J[18,21](FC) 0.321 0.321 0.321 iso= 0.321 + J[18,21](SD) 0.024 0.017 0.022 iso= 0.021 + J[18,21](SD/FC) -0.006 -0.329 0.336 iso= 0.000 + --------------- --------------- --------------- --------------- + J[18,21](Total) 0.224 0.275 0.592 iso= 0.364 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8849 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.7955 0.2086 -0.8125 + 1.3817 -0.8049 -2.4376 + -1.4918 -1.6840 -0.3623 +Paramagnetic contribution to J (Hz): + 2.7127 -0.0781 0.6676 + -1.2770 0.8532 2.2629 + 1.3827 1.5094 0.3690 +Fermi-contact contribution to J (Hz): + -0.6214 0.0000 0.0000 + 0.0000 -0.6214 0.0000 + 0.0000 0.0000 -0.6214 +Spin-dipolar contribution to J (Hz): + 0.0124 -0.0217 -0.0203 + -0.0081 -0.0088 -0.0082 + 0.0210 0.0188 -0.0003 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0217 -0.1183 -0.0322 + -0.1183 -0.0502 0.1967 + -0.0322 0.1967 0.0719 + +Total spin-spin coupling tensor J (Hz): + -0.7134 -0.0094 -0.1974 + -0.0216 -0.6320 0.0138 + -0.1203 0.0409 -0.5431 + + Diagonalized JT*J matrix: + + J[18,22](DSO) -0.720 -0.118 -3.124 iso= -1.321 + J[18,22](PSO) 0.749 0.234 2.952 iso= 1.312 + J[18,22](FC) -0.621 -0.621 -0.621 iso= -0.621 + J[18,22](SD) 0.007 -0.013 0.009 iso= 0.001 + J[18,22](SD/FC) 0.143 -0.119 -0.024 iso= -0.000 + --------------- --------------- --------------- --------------- + J[18,22](Total) -0.443 -0.637 -0.808 iso= -0.630 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9954 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.2793 0.4806 -1.5053 + -0.7987 -1.9248 0.6802 + -1.6330 -0.9323 0.8802 +Paramagnetic contribution to J (Hz): + 1.3082 -0.4758 1.3260 + 0.8112 1.7947 -0.7129 + 1.4493 0.9184 -0.7711 +Fermi-contact contribution to J (Hz): + -0.0016 0.0000 0.0000 + 0.0000 -0.0016 0.0000 + 0.0000 0.0000 -0.0016 +Spin-dipolar contribution to J (Hz): + -0.0056 0.0038 0.0104 + 0.0012 -0.0015 0.0148 + 0.0117 -0.0087 0.0032 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1038 -0.0207 0.1912 + -0.0207 0.0984 -0.0172 + 0.1912 -0.0172 0.0053 + +Total spin-spin coupling tensor J (Hz): + -0.0820 -0.0121 0.0223 + -0.0069 -0.0347 -0.0351 + 0.0191 -0.0398 0.1161 + + Diagonalized JT*J matrix: + + J[18,23](DSO) -1.645 -1.266 0.588 iso= -0.775 + J[18,23](PSO) 1.532 1.302 -0.502 iso= 0.777 + J[18,23](FC) -0.002 -0.002 -0.002 iso= -0.002 + J[18,23](SD) -0.001 -0.005 0.002 iso= -0.001 + J[18,23](SD/FC) 0.073 -0.113 0.040 iso= 0.000 + --------------- --------------- --------------- --------------- + J[18,23](Total) -0.043 -0.084 0.126 iso= -0.000 + + + +----------------------------------------------------------- + NUCLEUS A = H 19 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7795 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.5708 -8.6681 -2.3042 + -5.0042 0.6512 1.3612 + 4.8385 -6.1002 -7.2587 +Paramagnetic contribution to J (Hz): + -0.7737 6.5790 2.6142 + 3.1769 -0.0538 -1.2761 + -4.0119 5.6428 6.7181 +Fermi-contact contribution to J (Hz): + -13.6593 0.0000 0.0000 + 0.0000 -13.6593 0.0000 + 0.0000 0.0000 -13.6593 +Spin-dipolar contribution to J (Hz): + 0.2175 -0.5735 -0.0784 + -0.2467 0.2871 0.6117 + 0.5488 -0.0485 0.7539 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 1.2421 2.4081 -1.4545 + 2.4081 0.8471 -1.7409 + -1.4545 -1.7409 -2.0890 + +Total spin-spin coupling tensor J (Hz): + -11.4025 -0.2546 -1.2228 + 0.3340 -11.9278 -1.0442 + -0.0791 -2.2467 -15.5349 + + Diagonalized JT*J matrix: + + J[19,20](DSO) -5.415 8.353 -7.975 iso= -1.679 + J[19,20](PSO) 4.062 -5.609 7.437 iso= 1.964 + J[19,20](FC) -13.659 -13.659 -13.659 iso= -13.659 + J[19,20](SD) -0.287 0.655 0.890 iso= 0.420 + J[19,20](SD/FC) 4.259 -1.325 -2.934 iso= 0.000 + --------------- --------------- --------------- --------------- + J[19,20](Total) -11.039 -11.586 -16.241 iso= -12.955 + + + +----------------------------------------------------------- + NUCLEUS A = H 19 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4718 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.9196 -1.8117 -3.7608 + 3.1867 -2.2885 -3.1002 + -0.6802 0.8750 -0.5113 +Paramagnetic contribution to J (Hz): + -2.4992 2.0584 3.1619 + -2.9153 1.9129 2.8937 + 0.1223 -0.9941 0.4654 +Fermi-contact contribution to J (Hz): + 3.0233 0.0000 0.0000 + 0.0000 3.0233 0.0000 + 0.0000 0.0000 3.0233 +Spin-dipolar contribution to J (Hz): + 0.0761 -0.0045 -0.1063 + 0.1041 0.1086 0.0906 + -0.0706 -0.0159 0.0766 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.4480 -0.0262 -0.0244 + -0.0262 -0.2083 0.0079 + -0.0244 0.0079 -0.2397 + +Total spin-spin coupling tensor J (Hz): + 3.9679 0.2160 -0.7295 + 0.3493 2.5479 -0.1080 + -0.6529 -0.1272 2.8143 + + Diagonalized JT*J matrix: + + J[19,21](DSO) -1.280 -2.794 4.194 iso= 0.040 + J[19,21](PSO) 0.865 2.360 -3.346 iso= -0.040 + J[19,21](FC) 3.023 3.023 3.023 iso= 3.023 + J[19,21](SD) -0.016 0.125 0.153 iso= 0.087 + J[19,21](SD/FC) -0.112 -0.207 0.319 iso= -0.000 + --------------- --------------- --------------- --------------- + J[19,21](Total) 2.480 2.507 4.343 iso= 3.110 + + + +----------------------------------------------------------- + NUCLEUS A = H 19 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4596 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.9846 -0.4116 0.7663 + 1.4295 -2.0121 -2.6745 + -3.1025 2.4787 4.7487 +Paramagnetic contribution to J (Hz): + 1.6606 0.4133 -1.1523 + -1.3698 1.6056 2.5026 + 2.7222 -2.5948 -4.0122 +Fermi-contact contribution to J (Hz): + 4.8764 0.0000 0.0000 + 0.0000 4.8764 0.0000 + 0.0000 0.0000 4.8764 +Spin-dipolar contribution to J (Hz): + 0.0897 0.0041 -0.0176 + -0.1299 0.0699 -0.0740 + -0.0865 -0.0397 0.1725 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2692 -0.0170 0.0305 + -0.0170 -0.1919 0.1855 + 0.0305 0.1855 0.4610 + +Total spin-spin coupling tensor J (Hz): + 4.3729 -0.0112 -0.3730 + -0.0872 4.3478 -0.0604 + -0.4363 0.0297 6.2464 + + Diagonalized JT*J matrix: + + J[19,22](DSO) -1.712 -2.470 4.934 iso= 0.251 + J[19,22](PSO) 1.286 2.056 -4.089 iso= -0.249 + J[19,22](FC) 4.876 4.876 4.876 iso= 4.876 + J[19,22](SD) 0.008 0.135 0.190 iso= 0.111 + J[19,22](SD/FC) -0.199 -0.220 0.418 iso= -0.000 + --------------- --------------- --------------- --------------- + J[19,22](Total) 4.259 4.378 6.330 iso= 4.989 + + + +----------------------------------------------------------- + NUCLEUS A = H 19 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9462 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.7817 -0.7638 -0.4110 + -1.3641 -1.1826 1.8408 + -1.4701 2.0626 -0.2440 +Paramagnetic contribution to J (Hz): + 2.7255 0.6632 0.2850 + 1.2789 1.1311 -1.7046 + 1.3582 -1.9063 0.3470 +Fermi-contact contribution to J (Hz): + -0.4181 0.0000 0.0000 + 0.0000 -0.4181 0.0000 + 0.0000 0.0000 -0.4181 +Spin-dipolar contribution to J (Hz): + 0.0177 0.0008 0.0378 + -0.0063 0.0059 -0.0200 + -0.0248 0.0159 -0.0088 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0062 -0.0184 0.1590 + -0.0184 0.1036 -0.1574 + 0.1590 -0.1574 -0.1098 + +Total spin-spin coupling tensor J (Hz): + -0.4504 -0.1183 0.0708 + -0.1098 -0.3601 -0.0412 + 0.0223 0.0147 -0.4337 + + Diagonalized JT*J matrix: + + J[19,23](DSO) -1.468 0.400 -3.140 iso= -1.403 + J[19,23](PSO) 1.438 -0.272 3.037 iso= 1.401 + J[19,23](FC) -0.418 -0.418 -0.418 iso= -0.418 + J[19,23](SD) 0.014 -0.006 0.007 iso= 0.005 + J[19,23](SD/FC) 0.160 -0.136 -0.024 iso= 0.000 + --------------- --------------- --------------- --------------- + J[19,23](Total) -0.274 -0.432 -0.538 iso= -0.415 + + + +----------------------------------------------------------- + NUCLEUS A = H 19 NUCLEUS B = H 24 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5905 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.4845 -1.3013 -1.6525 + 0.4257 -1.3671 -0.2968 + -0.0018 0.2637 -1.0832 +Paramagnetic contribution to J (Hz): + -0.3648 1.2889 1.5856 + -0.4522 1.2990 0.3090 + -0.0967 -0.2632 1.0381 +Fermi-contact contribution to J (Hz): + 0.0269 0.0000 0.0000 + 0.0000 0.0269 0.0000 + 0.0000 0.0000 0.0269 +Spin-dipolar contribution to J (Hz): + -0.0253 -0.0198 -0.0146 + 0.0300 -0.0071 -0.0019 + 0.0215 -0.0044 -0.0192 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0347 -0.0547 -0.0217 + -0.0547 0.0326 -0.0031 + -0.0217 -0.0031 0.0020 + +Total spin-spin coupling tensor J (Hz): + 0.0867 -0.0868 -0.1032 + -0.0512 -0.0156 0.0073 + -0.0987 -0.0071 -0.0352 + + Diagonalized JT*J matrix: + + J[19,24](DSO) -1.221 -1.323 0.578 iso= -0.655 + J[19,24](PSO) 1.161 1.276 -0.464 iso= 0.657 + J[19,24](FC) 0.027 0.027 0.027 iso= 0.027 + J[19,24](SD) -0.008 -0.016 -0.027 iso= -0.017 + J[19,24](SD/FC) 0.020 -0.060 0.040 iso= -0.000 + --------------- --------------- --------------- --------------- + J[19,24](Total) -0.022 -0.096 0.154 iso= 0.012 + + + +----------------------------------------------------------- + NUCLEUS A = H 20 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4646 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.0313 2.1849 -3.5752 + -0.7312 2.1147 -5.2426 + 0.9993 -0.7827 -0.0429 +Paramagnetic contribution to J (Hz): + 1.7461 -1.8520 3.2558 + 1.0481 -1.9185 4.6320 + -1.2460 0.2237 0.1566 +Fermi-contact contribution to J (Hz): + 4.4734 0.0000 0.0000 + 0.0000 4.4734 0.0000 + 0.0000 0.0000 4.4734 +Spin-dipolar contribution to J (Hz): + 0.0934 0.1438 0.0617 + 0.0107 0.0623 -0.0889 + -0.0189 -0.0419 0.1447 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2520 -0.0401 0.0323 + -0.0401 0.3962 -0.2010 + 0.0323 -0.2010 -0.1441 + +Total spin-spin coupling tensor J (Hz): + 4.0296 0.4367 -0.2254 + 0.2875 5.1280 -0.9005 + -0.2333 -0.8019 4.5877 + + Diagonalized JT*J matrix: + + J[20,21](DSO) -1.752 -2.716 4.508 iso= 0.013 + J[20,21](PSO) 1.336 2.295 -3.647 iso= -0.005 + J[20,21](FC) 4.473 4.473 4.473 iso= 4.473 + J[20,21](SD) 0.007 0.121 0.172 iso= 0.100 + J[20,21](SD/FC) -0.151 -0.194 0.345 iso= 0.000 + --------------- --------------- --------------- --------------- + J[20,21](Total) 3.914 3.980 5.851 iso= 4.582 + + + +----------------------------------------------------------- + NUCLEUS A = H 20 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0834 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -4.7302 -0.9981 2.0240 + -1.4108 -3.0179 -3.4974 + 2.2081 -2.1945 0.4461 +Paramagnetic contribution to J (Hz): + 4.3944 0.9311 -1.9255 + 1.3633 2.9147 3.0979 + -2.0801 1.7840 -0.0145 +Fermi-contact contribution to J (Hz): + 13.8122 0.0000 0.0000 + 0.0000 13.8122 0.0000 + 0.0000 0.0000 13.8122 +Spin-dipolar contribution to J (Hz): + 0.0516 -0.0202 -0.0002 + 0.0119 0.0324 0.0509 + 0.0076 0.0270 -0.0267 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.2234 -0.3289 0.6329 + -0.3289 0.1552 0.3174 + 0.6329 0.3174 -0.3785 + +Total spin-spin coupling tensor J (Hz): + 13.7514 -0.4161 0.7312 + -0.3646 13.8966 -0.0312 + 0.7685 -0.0661 13.8387 + + Diagonalized JT*J matrix: + + J[20,22](DSO) -4.049 -4.623 1.370 iso= -2.434 + J[20,22](PSO) 4.038 4.302 -1.046 iso= 2.432 + J[20,22](FC) 13.812 13.812 13.812 iso= 13.812 + J[20,22](SD) 0.002 0.051 0.004 iso= 0.019 + J[20,22](SD/FC) -0.832 0.301 0.531 iso= 0.000 + --------------- --------------- --------------- --------------- + J[20,22](Total) 12.972 13.844 14.671 iso= 13.829 + + + +----------------------------------------------------------- + NUCLEUS A = H 20 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.3975 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.7007 0.0968 0.2757 + 0.0247 -1.7717 2.6068 + 1.0303 -0.2757 2.2908 +Paramagnetic contribution to J (Hz): + 2.5117 -0.0890 -0.3301 + -0.0305 1.6160 -2.4779 + -1.1265 0.4144 -2.0057 +Fermi-contact contribution to J (Hz): + -0.1900 0.0000 0.0000 + 0.0000 -0.1900 0.0000 + 0.0000 0.0000 -0.1900 +Spin-dipolar contribution to J (Hz): + -0.0139 0.0237 0.0168 + 0.0105 -0.0046 0.0247 + -0.0168 -0.0164 -0.0143 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0715 0.0355 0.2303 + 0.0355 0.0489 -0.0102 + 0.2303 -0.0102 -0.1205 + +Total spin-spin coupling tensor J (Hz): + -0.3214 0.0670 0.1927 + 0.0402 -0.3014 0.1434 + 0.1174 0.1121 -0.0398 + + Diagonalized JT*J matrix: + + J[20,23](DSO) 1.747 -2.043 -1.886 iso= -0.727 + J[20,23](PSO) -1.616 1.840 1.897 iso= 0.707 + J[20,23](FC) -0.190 -0.190 -0.190 iso= -0.190 + J[20,23](SD) -0.004 -0.015 -0.013 iso= -0.011 + J[20,23](SD/FC) 0.134 0.056 -0.190 iso= -0.000 + --------------- --------------- --------------- --------------- + J[20,23](Total) 0.071 -0.352 -0.382 iso= -0.221 + + + +----------------------------------------------------------- + NUCLEUS A = H 20 NUCLEUS B = H 24 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6452 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.3543 0.6338 -2.7593 + 0.5972 0.1676 -0.9231 + 0.6291 -0.2459 0.3222 +Paramagnetic contribution to J (Hz): + -0.2448 -0.5871 2.5594 + -0.5257 -0.2786 0.9007 + -0.8179 0.1985 -0.3467 +Fermi-contact contribution to J (Hz): + 0.1158 0.0000 0.0000 + 0.0000 0.1158 0.0000 + 0.0000 0.0000 0.1158 +Spin-dipolar contribution to J (Hz): + 0.0364 -0.0159 -0.0163 + -0.0126 -0.0164 -0.0167 + 0.0149 0.0141 0.0344 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0396 0.0780 -0.0290 + 0.0780 -0.0128 -0.0629 + -0.0290 -0.0629 0.0525 + +Total spin-spin coupling tensor J (Hz): + 0.2221 0.1088 -0.2452 + 0.1369 -0.0244 -0.1020 + -0.2029 -0.0962 0.1782 + + Diagonalized JT*J matrix: + + J[20,24](DSO) -0.666 -0.246 1.756 iso= 0.281 + J[20,24](PSO) 0.515 0.123 -1.508 iso= -0.290 + J[20,24](FC) 0.116 0.116 0.116 iso= 0.116 + J[20,24](SD) 0.024 0.003 0.027 iso= 0.018 + J[20,24](SD/FC) -0.012 -0.070 0.083 iso= 0.000 + --------------- --------------- --------------- --------------- + J[20,24](Total) -0.023 -0.074 0.474 iso= 0.125 + + + +----------------------------------------------------------- + NUCLEUS A = H 20 NUCLEUS B = H 25 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4068 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.0760 0.1138 -1.9282 + -0.5234 -1.1778 1.2473 + -0.1972 -0.1015 0.3546 +Paramagnetic contribution to J (Hz): + 1.0846 -0.1395 1.8114 + 0.4903 1.1187 -1.1979 + 0.0817 0.1129 -0.3396 +Fermi-contact contribution to J (Hz): + 0.2171 0.0000 0.0000 + 0.0000 0.2171 0.0000 + 0.0000 0.0000 0.2171 +Spin-dipolar contribution to J (Hz): + 0.0341 0.0268 0.0248 + 0.0310 -0.0072 -0.0046 + -0.0218 0.0006 0.0146 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0845 -0.0259 0.0534 + -0.0259 0.0321 0.0377 + 0.0534 0.0377 0.0524 + +Total spin-spin coupling tensor J (Hz): + 0.1753 -0.0248 -0.0386 + -0.0279 0.1829 0.0825 + -0.0839 0.0496 0.2992 + + Diagonalized JT*J matrix: + + J[20,25](DSO) -1.660 -1.290 1.051 iso= -0.633 + J[20,25](PSO) 1.575 1.231 -0.943 iso= 0.621 + J[20,25](FC) 0.217 0.217 0.217 iso= 0.217 + J[20,25](SD) 0.010 0.026 0.005 iso= 0.014 + J[20,25](SD/FC) 0.008 -0.032 0.024 iso= 0.000 + --------------- --------------- --------------- --------------- + J[20,25](Total) 0.150 0.154 0.353 iso= 0.219 + + + +----------------------------------------------------------- + NUCLEUS A = H 21 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7762 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.7335 5.8848 5.5534 + -2.4372 -7.2925 -1.4754 + 7.4873 5.3569 -0.2198 +Paramagnetic contribution to J (Hz): + -1.5813 -5.0865 -3.6717 + 2.6549 6.8305 1.4856 + -5.4883 -4.8951 0.3992 +Fermi-contact contribution to J (Hz): + -13.8010 0.0000 0.0000 + 0.0000 -13.8010 0.0000 + 0.0000 0.0000 -13.8010 +Spin-dipolar contribution to J (Hz): + 0.2728 0.4321 0.3551 + -0.2485 0.8279 -0.4682 + 0.5219 0.1107 0.1042 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.8860 -0.4851 -2.5448 + -0.4851 -2.7682 1.0704 + -2.5448 1.0704 1.8822 + +Total spin-spin coupling tensor J (Hz): + -11.4900 0.7454 -0.3080 + -0.5159 -16.2034 0.6124 + -0.0239 1.6429 -11.6352 + + Diagonalized JT*J matrix: + + J[21,22](DSO) -5.211 8.214 -7.782 iso= -1.593 + J[21,22](PSO) 3.884 -5.485 7.250 iso= 1.883 + J[21,22](FC) -13.801 -13.801 -13.801 iso= -13.801 + J[21,22](SD) -0.287 0.622 0.869 iso= 0.402 + J[21,22](SD/FC) 4.134 -1.130 -3.003 iso= -0.000 + --------------- --------------- --------------- --------------- + J[21,22](Total) -11.282 -11.580 -16.467 iso= -13.110 + + + +----------------------------------------------------------- + NUCLEUS A = H 21 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1176 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.1878 1.3841 1.1071 + 1.6000 0.1257 2.5050 + 1.4417 3.5917 -2.6998 +Paramagnetic contribution to J (Hz): + 4.8303 -1.3117 -1.0314 + -1.6677 0.0949 -2.1592 + -1.4622 -3.2296 2.6566 +Fermi-contact contribution to J (Hz): + 12.6159 0.0000 0.0000 + 0.0000 12.6159 0.0000 + 0.0000 0.0000 12.6159 +Spin-dipolar contribution to J (Hz): + -0.0339 0.0186 0.0100 + 0.0164 -0.0779 -0.0802 + -0.0096 -0.0814 -0.0111 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1411 0.4339 0.3700 + 0.4339 -0.2251 -0.4253 + 0.3700 -0.4253 0.0840 + +Total spin-spin coupling tensor J (Hz): + 12.3656 0.5249 0.4557 + 0.3826 12.5335 -0.1597 + 0.3399 -0.1446 12.6456 + + Diagonalized JT*J matrix: + + J[21,23](DSO) -3.774 -4.347 0.359 iso= -2.587 + J[21,23](PSO) 3.783 4.075 -0.276 iso= 2.527 + J[21,23](FC) 12.616 12.616 12.616 iso= 12.616 + J[21,23](SD) -0.093 0.039 -0.068 iso= -0.041 + J[21,23](SD/FC) -0.738 0.363 0.375 iso= 0.000 + --------------- --------------- --------------- --------------- + J[21,23](Total) 11.793 12.746 13.005 iso= 12.515 + + + +----------------------------------------------------------- + NUCLEUS A = H 21 NUCLEUS B = H 24 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4643 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.1826 -4.2911 -2.0902 + 0.9189 1.1516 -0.3428 + 0.8487 -0.3863 1.2411 +Paramagnetic contribution to J (Hz): + -1.7332 3.7611 1.7984 + -1.4474 -1.3745 0.4139 + -1.1740 0.4735 -1.5889 +Fermi-contact contribution to J (Hz): + -0.4618 0.0000 0.0000 + 0.0000 -0.4618 0.0000 + 0.0000 0.0000 -0.4618 +Spin-dipolar contribution to J (Hz): + 0.1327 0.0469 0.0425 + -0.0642 0.0757 0.0600 + -0.0340 0.0472 0.0257 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.3348 -0.4910 -0.2420 + -0.4910 -0.1378 -0.0806 + -0.2420 -0.0806 -0.1969 + +Total spin-spin coupling tensor J (Hz): + 0.4550 -0.9741 -0.4913 + -1.0837 -0.7468 0.0505 + -0.6013 0.0538 -0.9808 + + Diagonalized JT*J matrix: + + J[21,24](DSO) 1.469 3.336 -0.230 iso= 1.525 + J[21,24](PSO) -1.843 -2.594 -0.259 iso= -1.566 + J[21,24](FC) -0.462 -0.462 -0.462 iso= -0.462 + J[21,24](SD) -0.008 0.126 0.116 iso= 0.078 + J[21,24](SD/FC) -0.114 0.612 -0.497 iso= 0.000 + --------------- --------------- --------------- --------------- + J[21,24](Total) -0.958 1.018 -1.332 iso= -0.424 + + + +----------------------------------------------------------- + NUCLEUS A = H 21 NUCLEUS B = H 25 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7524 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.6337 -2.4467 -1.2667 + -0.5548 -0.3198 1.3032 + -0.3271 1.7074 -1.7090 +Paramagnetic contribution to J (Hz): + 2.6038 2.2344 1.1320 + 0.3955 0.2445 -1.2639 + 0.2267 -1.6535 1.5961 +Fermi-contact contribution to J (Hz): + -0.1308 0.0000 0.0000 + 0.0000 -0.1308 0.0000 + 0.0000 0.0000 -0.1308 +Spin-dipolar contribution to J (Hz): + 0.0189 0.0646 0.0420 + -0.0468 -0.0025 -0.0083 + -0.0392 -0.0052 0.0005 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0707 0.1353 0.0953 + 0.1353 -0.1217 -0.2584 + 0.0953 -0.2584 0.1924 + +Total spin-spin coupling tensor J (Hz): + -0.2125 -0.0124 0.0026 + -0.0708 -0.3303 -0.2274 + -0.0443 -0.2096 -0.0508 + + Diagonalized JT*J matrix: + + J[21,25](DSO) -2.659 -1.663 -0.340 iso= -1.554 + J[21,25](PSO) 2.515 1.735 0.194 iso= 1.481 + J[21,25](FC) -0.131 -0.131 -0.131 iso= -0.131 + J[21,25](SD) 0.005 0.014 -0.002 iso= 0.006 + J[21,25](SD/FC) 0.338 -0.158 -0.179 iso= 0.000 + --------------- --------------- --------------- --------------- + J[21,25](Total) 0.068 -0.204 -0.458 iso= -0.198 + + + +----------------------------------------------------------- + NUCLEUS A = H 22 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5444 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.0828 0.0777 0.7381 + -3.7271 3.7785 -1.2226 + -2.0695 3.0549 -2.0076 +Paramagnetic contribution to J (Hz): + 1.8763 -0.5115 -0.8325 + 3.3557 -3.1915 1.5357 + 1.9154 -2.7494 1.6941 +Fermi-contact contribution to J (Hz): + 4.4263 0.0000 0.0000 + 0.0000 4.4263 0.0000 + 0.0000 0.0000 4.4263 +Spin-dipolar contribution to J (Hz): + 0.1356 0.0446 0.0394 + -0.1795 0.1336 0.0154 + 0.0659 0.1256 0.0929 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.4753 0.4271 0.0775 + 0.4271 0.5780 -0.1008 + 0.0775 -0.1008 -0.1027 + +Total spin-spin coupling tensor J (Hz): + 3.8801 0.0380 0.0225 + -0.1238 5.7249 0.2277 + -0.0108 0.3302 4.1031 + + Diagonalized JT*J matrix: + + J[22,23](DSO) -2.139 -2.203 4.030 iso= -0.104 + J[22,23](PSO) 1.915 1.808 -3.344 iso= 0.126 + J[22,23](FC) 4.426 4.426 4.426 iso= 4.426 + J[22,23](SD) 0.122 0.082 0.158 iso= 0.121 + J[22,23](SD/FC) -0.446 -0.055 0.502 iso= 0.000 + --------------- --------------- --------------- --------------- + J[22,23](Total) 3.878 4.057 5.772 iso= 4.569 + + + +----------------------------------------------------------- + NUCLEUS A = H 22 NUCLEUS B = H 24 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6062 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.1777 -2.2406 1.5901 + 0.6807 -2.3653 -0.1945 + 0.8513 -0.3834 -2.0525 +Paramagnetic contribution to J (Hz): + -0.8861 2.1826 -1.5345 + -0.7917 2.1911 0.1707 + -0.8105 0.3884 1.8839 +Fermi-contact contribution to J (Hz): + -2.1999 0.0000 0.0000 + 0.0000 -2.1999 0.0000 + 0.0000 0.0000 -2.1999 +Spin-dipolar contribution to J (Hz): + -0.0540 -0.0221 0.0174 + 0.0725 -0.0228 -0.0260 + -0.0215 -0.0195 -0.0069 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1261 -0.4364 -0.0684 + -0.4364 -0.2559 -0.0718 + -0.0684 -0.0718 0.1298 + +Total spin-spin coupling tensor J (Hz): + -1.8362 -0.5165 0.0045 + -0.4750 -2.6529 -0.1216 + -0.0491 -0.0862 -2.2455 + + Diagonalized JT*J matrix: + + J[22,24](DSO) 1.207 -2.199 -2.249 iso= -1.080 + J[22,24](PSO) -0.933 2.026 2.096 iso= 1.063 + J[22,24](FC) -2.200 -2.200 -2.200 iso= -2.200 + J[22,24](SD) -0.067 -0.001 -0.016 iso= -0.028 + J[22,24](SD/FC) 0.391 0.144 -0.535 iso= 0.000 + --------------- --------------- --------------- --------------- + J[22,24](Total) -1.601 -2.230 -2.903 iso= -2.245 + + + +----------------------------------------------------------- + NUCLEUS A = H 22 NUCLEUS B = H 25 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1814 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.5272 -1.8348 0.6800 + -1.7473 -1.1299 -0.3749 + -1.0798 0.8743 -2.6900 +Paramagnetic contribution to J (Hz): + 0.6322 1.7308 -0.7183 + 1.6089 1.1063 0.4106 + 1.0243 -0.8369 2.5884 +Fermi-contact contribution to J (Hz): + -1.3934 0.0000 0.0000 + 0.0000 -1.3934 0.0000 + 0.0000 0.0000 -1.3934 +Spin-dipolar contribution to J (Hz): + 0.0173 -0.0066 -0.0056 + 0.0163 0.0445 0.0216 + -0.0097 0.0118 -0.0168 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.3111 0.4686 0.3145 + 0.4686 -0.1879 -0.0695 + 0.3145 -0.0695 -0.1231 + +Total spin-spin coupling tensor J (Hz): + -0.9601 0.3579 0.2705 + 0.3465 -1.5605 -0.0122 + 0.2493 -0.0202 -1.6350 + + Diagonalized JT*J matrix: + + J[22,25](DSO) -1.987 -1.993 -0.368 iso= -1.449 + J[22,25](PSO) 1.966 1.902 0.459 iso= 1.442 + J[22,25](FC) -1.393 -1.393 -1.393 iso= -1.393 + J[22,25](SD) 0.022 -0.006 0.029 iso= 0.015 + J[22,25](SD/FC) 0.654 -0.098 -0.556 iso= 0.000 + --------------- --------------- --------------- --------------- + J[22,25](Total) -0.738 -1.588 -1.829 iso= -1.385 + + + +----------------------------------------------------------- + NUCLEUS A = H 23 NUCLEUS B = H 24 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1049 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.4959 3.4097 2.7685 + 2.7767 -3.3972 1.2743 + 2.1527 1.1970 -4.1566 +Paramagnetic contribution to J (Hz): + 1.6838 -3.3089 -2.6873 + -2.8121 2.6832 -1.5759 + -2.1746 -1.5039 3.6290 +Fermi-contact contribution to J (Hz): + 17.7997 0.0000 0.0000 + 0.0000 17.7997 0.0000 + 0.0000 0.0000 17.7997 +Spin-dipolar contribution to J (Hz): + 0.3655 -0.1151 -0.0820 + -0.0875 0.2113 0.1865 + -0.0626 0.1835 0.0918 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -1.1469 0.6334 0.4430 + 0.6334 0.6088 0.1295 + 0.4430 0.1295 0.5380 + +Total spin-spin coupling tensor J (Hz): + 17.2062 0.6190 0.4422 + 0.5105 17.9060 0.0143 + 0.3585 0.0061 17.9019 + + Diagonalized JT*J matrix: + + J[23,24](DSO) -5.270 -5.070 1.290 iso= -3.017 + J[23,24](PSO) 5.114 4.767 -1.885 iso= 2.665 + J[23,24](FC) 17.800 17.800 17.800 iso= 17.800 + J[23,24](SD) 0.471 -0.043 0.241 iso= 0.223 + J[23,24](SD/FC) -1.332 0.439 0.892 iso= -0.000 + --------------- --------------- --------------- --------------- + J[23,24](Total) 16.783 17.894 18.338 iso= 17.671 + + + +----------------------------------------------------------- + NUCLEUS A = H 23 NUCLEUS B = H 25 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4489 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.6284 2.7554 2.2733 + -2.9535 -2.6935 -1.0057 + -2.0710 -0.9493 -2.2016 +Paramagnetic contribution to J (Hz): + -2.6895 -3.0217 -2.4562 + 3.1449 1.7288 0.6504 + 2.2190 0.5906 1.4520 +Fermi-contact contribution to J (Hz): + 10.6237 0.0000 0.0000 + 0.0000 10.6237 0.0000 + 0.0000 0.0000 10.6237 +Spin-dipolar contribution to J (Hz): + 0.1655 0.3513 0.2643 + -0.3650 -0.0719 0.0703 + -0.2555 0.0765 -0.1179 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.3769 -0.0073 -0.0078 + -0.0073 0.2101 0.0470 + -0.0078 0.0470 0.1668 + +Total spin-spin coupling tensor J (Hz): + 11.3511 0.0777 0.0735 + -0.1809 9.7971 -0.2381 + -0.1153 -0.2352 9.9229 + + Diagonalized JT*J matrix: + + J[23,25](DSO) -3.452 -1.442 3.628 iso= -0.422 + J[23,25](PSO) 2.222 0.958 -2.688 iso= 0.164 + J[23,25](FC) 10.624 10.624 10.624 iso= 10.624 + J[23,25](SD) -0.018 -0.172 0.166 iso= -0.008 + J[23,25](SD/FC) 0.239 0.137 -0.376 iso= -0.000 + --------------- --------------- --------------- --------------- + J[23,25](Total) 9.614 10.105 11.353 iso= 10.357 + + + +----------------------------------------------------------- + NUCLEUS A = H 24 NUCLEUS B = H 25 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8796 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -9.4262 -3.0862 -2.2451 + 4.4720 1.5789 6.0924 + 3.3399 6.0711 -2.1722 +Paramagnetic contribution to J (Hz): + 9.2814 2.6807 1.9545 + -3.8407 -0.3420 -4.2649 + -2.8650 -4.2542 2.2885 +Fermi-contact contribution to J (Hz): + 3.2917 0.0000 0.0000 + 0.0000 3.2917 0.0000 + 0.0000 0.0000 3.2917 +Spin-dipolar contribution to J (Hz): + 0.7333 -0.8313 -0.6092 + 0.8072 0.2508 0.3178 + 0.6017 0.3089 0.0565 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -2.2406 0.0662 0.0224 + 0.0662 0.4078 -2.3231 + 0.0224 -2.3231 1.8328 + +Total spin-spin coupling tensor J (Hz): + 1.6396 -1.1707 -0.8774 + 1.5047 5.1872 -0.1778 + 1.0990 -0.1973 5.2973 + + Diagonalized JT*J matrix: + + J[24,25](DSO) -8.648 -6.062 4.690 iso= -3.340 + J[24,25](PSO) 8.645 5.016 -2.434 iso= 3.743 + J[24,25](FC) 3.292 3.292 3.292 iso= 3.292 + J[24,25](SD) 0.719 -0.141 0.462 iso= 0.347 + J[24,25](SD/FC) -2.201 3.303 -1.102 iso= 0.000 + --------------- --------------- --------------- --------------- + J[24,25](Total) 1.807 5.408 4.908 iso= 4.041 + + + +----------------------------------------------------------------------------- + SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) +----------------------------------------------------------------------------- + 10 H 11 H 12 H 13 H 14 H 15 H + 10 H 0.000 3.568 10.099 -0.006 0.094 0.000 + 11 H 3.568 0.000 17.754 -0.490 0.062 0.000 + 12 H 10.099 17.754 0.000 10.583 -0.157 0.058 + 13 H -0.006 -0.490 10.583 0.000 4.496 -2.363 + 14 H 0.094 0.062 -0.157 4.496 0.000 18.544 + 15 H 0.000 0.000 0.058 -2.363 18.544 0.000 + 16 H 0.000 0.000 0.108 -2.215 11.024 2.964 + 17 H 0.000 -0.160 -0.290 3.062 -0.523 -0.250 + 18 H 0.018 0.059 -0.190 12.756 -0.616 -0.269 + 19 H 0.017 0.008 0.014 -0.288 0.000 0.052 + 20 H 0.000 0.000 -0.032 -0.635 0.000 0.155 + 21 H 0.000 0.018 0.000 -0.097 0.000 0.000 + 22 H -0.021 -0.013 -0.077 -0.463 0.034 0.000 + 23 H 0.000 0.001 0.000 -0.058 -0.013 -0.002 + 24 H 0.000 0.000 0.000 0.000 0.000 0.000 + 25 H 0.000 0.000 0.000 0.000 0.000 0.000 + 16 H 17 H 18 H 19 H 20 H 21 H + 10 H 0.000 0.000 0.018 0.017 0.000 0.000 + 11 H 0.000 -0.160 0.059 0.008 0.000 0.018 + 12 H 0.108 -0.290 -0.190 0.014 -0.032 0.000 + 13 H -2.215 3.062 12.756 -0.288 -0.635 -0.097 + 14 H 11.024 -0.523 -0.616 0.000 0.000 0.000 + 15 H 2.964 -0.250 -0.269 0.052 0.155 0.000 + 16 H 0.000 -0.049 -0.001 0.000 0.000 0.000 + 17 H -0.049 0.000 -13.706 15.283 3.894 -0.601 + 18 H -0.001 -13.706 0.000 4.036 3.569 0.364 + 19 H 0.000 15.283 4.036 0.000 -12.955 3.110 + 20 H 0.000 3.894 3.569 -12.955 0.000 4.582 + 21 H 0.000 -0.601 0.364 3.110 4.582 0.000 + 22 H 0.000 -0.233 -0.630 4.989 13.829 -13.110 + 23 H 0.000 -0.125 -0.000 -0.415 -0.221 12.515 + 24 H 0.000 0.057 0.000 0.012 0.125 -0.424 + 25 H 0.000 0.027 0.000 0.000 0.219 -0.198 + 22 H 23 H 24 H 25 H + 10 H -0.021 0.000 0.000 0.000 + 11 H -0.013 0.001 0.000 0.000 + 12 H -0.077 0.000 0.000 0.000 + 13 H -0.463 -0.058 0.000 0.000 + 14 H 0.034 -0.013 0.000 0.000 + 15 H 0.000 -0.002 0.000 0.000 + 16 H 0.000 0.000 0.000 0.000 + 17 H -0.233 -0.125 0.057 0.027 + 18 H -0.630 -0.000 0.000 0.000 + 19 H 4.989 -0.415 0.012 0.000 + 20 H 13.829 -0.221 0.125 0.219 + 21 H -13.110 12.515 -0.424 -0.198 + 22 H 0.000 4.569 -2.245 -1.385 + 23 H 4.569 0.000 17.671 10.357 + 24 H -2.245 17.671 0.000 4.041 + 25 H -1.385 10.357 4.041 0.000 + +NMR spin-spin coupling calculation done in 13.9 sec + +Maximum memory used throughout the entire PROP-calculation: 242.9 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_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 ... 467.131 sec (= 7.786 min) +Startup calculation ... 9.018 sec (= 0.150 min) 1.9 % +SCF iterations ... 127.435 sec (= 2.124 min) 27.3 % +Property integrals ... 16.148 sec (= 0.269 min) 3.5 % +SCF Response ... 299.365 sec (= 4.989 min) 64.1 % +Property calculations ... 15.164 sec (= 0.253 min) 3.2 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 7 minutes 47 seconds 898 msec